 1.0 Version
**************************************************
     The number of configurations
--------------------------------------------------
        571
**************************************************
     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
--------------------------------------------------
        41    27   555
**************************************************
     Basis set for La
--------------------------------------------------
         15      1
          1      7
          1      3
          9      8
        136      3
          7      7
         15      8
          7      2
         15      7
         15      6
          7      5
          7      6
         15      5
         15      3
         15      2
         26      6
        260      8
         31      6
         29      6
         36      6
         61      7
         33      6
         38      7
         39      6
         39      7
         41      7
         60      7
         67      4
         68      4
         71      4
         70      4
        116      5
        135      3
        137      3
        138      3
        139      3
        259      8
        431      8
        456      8
        457      8
        552      6
**************************************************
     Basis set for Mn
--------------------------------------------------
        366     16
          1     10
          8     16
          1     12
          1     13
         15     16
        266     14
          1     16
         15     15
         15     14
         15     13
          7     12
         15     12
          7     14
          9     11
         15     11
         12      9
        117     12
        170     13
        171     13
        246      9
        247      9
        264     14
        264     16
        265     14
        265     16
        380      9
**************************************************
     Basis set for O 
--------------------------------------------------
         21     29
        551     38
         25     22
         51     26
         15     39
         15     38
         56     38
        211     19
        116     29
         25     19
         50     38
         15     36
        141     37
        281     38
         36     35
          1     32
        521     32
        101     20
         96     34
         11     32
        134     27
        111     17
         15     35
        151     36
        126     19
         22     19
        371     35
         16     19
         63     18
        121     26
         15     31
         15     17
        176     40
         15     29
         81     21
        120     18
         86     22
        125     19
         15     22
         15     18
         15     20
         15     19
        181     20
         17     22
         17     24
         20     29
         91     17
        476     24
         19     17
         19     19
         90     34
         19     24
        351     35
         22     22
         22     17
         33     17
         46     38
         34     29
         34     35
         45     38
        491     23
        161     34
         36     17
         40     32
         36     32
         39     29
        356     24
        396     21
         42     38
         43     37
        186     32
         43     40
         44     37
         44     40
         47     26
         48     26
         49     38
        331     33
        296     39
         53     38
         55     26
        411     40
         57     26
         58     29
         59     29
         66     18
         62     29
         72     17
         76     29
         75     17
         77     18
         78     18
         79     20
         86     21
         82     17
         82     20
         83     17
         84     22
         85     21
        231     30
         87     22
         88     19
         89     19
         92     28
         93     28
         94     34
        361     26
         97     23
         98     23
         99     19
        100     19
        102     20
        103     38
        104     38
        105     40
        107     40
        108     17
        109     17
        110     17
        112     17
        112     29
        571     32
        141     33
        115     29
        118     18
        119     18
        122     35
        381     30
        124     35
        131     22
        166     36
        128     22
        129     19
        129     22
        130     19
        132     27
        140     33
        142     19
        143     19
        144     22
        145     40
        146     28
        147     28
        150     28
        149     28
        152     36
        153     25
        501     22
        155     25
        156     32
        157     30
        158     30
        159     34
        160     34
        162     20
        163     20
        164     33
        165     36
        221     33
        168     36
        169     36
        436     35
        171     22
        171     36
        172     22
        173     40
        174     40
        341     26
        177     29
        178     29
        316     17
        180     29
        182     30
        183     30
        184     32
        185     32
        187     23
        188     23
        189     23
        190     20
        192     20
        193     31
        194     31
        195     29
        196     17
        197     22
        198     27
        199     33
        200     33
        202     33
        203     24
        204     24
        205     24
        206     39
        207     39
        208     39
        209     33
        210     33
        212     25
        451     39
        450     34
        215     25
        216     33
        217     35
        218     21
        219     21
        220     21
        222     33
        223     20
        224     20
        225     20
        226     27
        227     17
        228     17
        229     29
        230     29
        231     29
        232     35
        233     35
        236     35
        235     35
        237     29
        238     29
        239     40
        240     40
        241     40
        242     40
        243     39
        244     18
        245     18
        256     24
        247     18
        251     21
        249     18
        250     18
        252     21
        253     21
        254     26
        255     26
        257     26
        258     24
        259     24
        259     36
        259     39
        260     17
        260     24
        260     36
        261     17
        262     17
        262     36
        263     33
        264     33
        264     39
        386     34
        265     34
        265     39
        266     33
        266     34
        266     39
        267     33
        268     24
        269     24
        270     26
        271     26
        276     38
        273     26
        274     26
        275     26
        277     38
        278     26
        279     26
        280     38
        282     38
        283     40
        284     40
        285     40
        286     28
        287     28
        288     22
        441     39
        290     22
        291     22
        291     26
        292     23
        293     39
        294     39
        295     39
        297     39
        298     39
        299     39
        300     20
        301     20
        302     20
        303     20
        304     22
        305     22
        306     22
        307     36
        308     36
        309     36
        310     36
        311     29
        312     29
        313     29
        314     17
        315     17
        317     35
        318     35
        319     35
        320     35
        321     35
        322     35
        323     29
        324     29
        325     29
        326     20
        327     20
        328     20
        329     33
        330     33
        332     34
        333     20
        333     34
        334     28
        335     28
        336     25
        337     25
        338     25
        339     26
        340     26
        346     26
        343     26
        456     39
        345     26
        347     21
        348     21
        349     33
        350     33
        352     35
        353     35
        354     35
        355     24
        357     18
        358     18
        359     18
        360     26
        362     26
        363     26
        364     26
        365     26
        366     26
        367     26
        368     37
        369     37
        370     17
        372     35
        373     35
        374     35
        375     39
        376     39
        377     39
        378     39
        379     17
        380     17
        382     30
        383     30
        384     30
        385     30
        387     33
        388     33
        389     33
        390     33
        391     20
        392     20
        393     20
        394     20
        395     19
        396     19
        397     33
        398     33
        399     33
        400     30
        401     30
        402     35
        403     35
        404     32
        405     32
        406     38
        407     38
        408     26
        409     26
        410     40
        412     28
        413     28
        414     28
        415     31
        416     31
        417     17
        418     17
        419     17
        420     31
        421     31
        422     31
        423     31
        424     25
        425     25
        426     29
        427     29
        428     25
        429     25
        430     25
        432     35
        433     21
        433     35
        434     21
        481     24
        435     21
        435     35
        436     21
        437     18
        438     18
        438     19
        438     32
        439     18
        439     19
        439     32
        440     19
        440     32
        442     39
        443     24
        444     24
        445     24
        446     24
        447     24
        448     24
        449     34
        452     39
        453     39
        454     39
        455     36
        456     36
        457     36
        458     36
        459     36
        460     38
        461     38
        462     38
        463     25
        464     25
        465     33
        466     33
        467     28
        468     28
        469     28
        470     25
        471     25
        472     25
        473     25
        474     24
        475     24
        477     24
        478     24
        479     22
        480     22
        482     24
        482     28
        483     24
        483     28
        484     28
        485     28
        486     24
        487     24
        488     24
        489     23
        490     23
        492     20
        493     20
        494     20
        495     33
        496     33
        497     33
        498     26
        499     26
        500     22
        502     22
        506     40
        504     22
        505     22
        507     40
        508     34
        509     38
        510     38
        511     38
        512     40
        513     40
        514     18
        515     39
        516     39
        517     31
        518     31
        519     31
        520     32
        522     37
        523     37
        524     37
        525     37
        526     37
        527     37
        528     37
        529     27
        530     27
        531     27
        532     27
        533     39
        534     39
        535     39
        536     39
        537     20
        537     33
        538     20
        538     33
        539     27
        540     19
        540     27
        541     19
        541     27
        542     29
        543     29
        544     29
        545     27
        546     27
        547     27
        548     37
        549     38
        550     38
        553     22
        554     22
        555     23
        556     23
        556     40
        557     28
        558     28
        559     28
        560     28
        561     23
        561     28
        562     28
        563     31
        564     31
        565     31
        566     23
        567     23
        568     32
        569     32
        570     32
**************************************************
     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.)
--------------------------------------------------
   7.90428169363021       3.939319060640122E-002 -1.402418684197804E-002
  3.856611989760713E-002   7.90360496014473      -1.342652282334568E-002
 -1.591709987152881E-002 -1.635145902525804E-002   7.83428364126286     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.136898782829811       0.177795390062151       4.092675511427055E-002
   4.15015509269821       0.138397830980726       3.362020559043044E-002
  0.216977375908810        4.06860219592301       3.392948116484518E-002
   7.83705019730199        7.75623279767212        3.92728370788456     
   4.10853960760332        4.14999399953142       2.694818601743619E-002
   3.82438048255486        7.79849799306397        3.93423936210456     
   7.75706820431196        3.86440884441215        3.93388045323280     
   3.86577662927863        3.78545467646812        3.94083245341269     
   2.00145978639954        1.98167445818737        1.99096404018096     
   5.95352639707678        2.00130203218808        1.98382029849233     
   2.02063459315874        5.93352274910999        1.98414046741476     
   5.97290434263709        5.95320794405328        1.97716549123723     
   1.99363328053168        1.97353238620693        5.90793300167077     
   5.94560875032399        1.99309808874361        5.90101146602711     
   2.01278744258803        5.92524296770154        5.90131268623234     
   5.96500065523741        5.94504528911722        5.89429541527109     
   2.24689186026184        1.61473320397906       8.841541095966615E-002
   1.76900581668687        7.87753633685278        2.30936057699152     
  5.696608441144518E-002   2.23322946549159        1.66695159368343     
   5.58720878920391        2.24902141748484       8.245141762394155E-002
   6.20529896476244       5.774153975610372E-002   1.65760884950846     
   3.94573504332565        1.73017217368655        2.31467199932453     
   1.65150921016112        6.17891008895977       8.204569369342832E-002
   2.27236098936260        3.98937180710439        1.65886551846398     
   7.91680380929861        5.70193779847450        2.30422510154343     
   6.22031618546887        5.58482928812273       7.523335835344906E-002
   5.70172087125058        3.94497797452966        2.31005859300174     
   4.02867167832546        6.20439756422312        1.64997383717176     
   1.75607768999483        2.34867402552388        3.89315074887758     
   1.76004173548556        7.89023055498361        5.59120662422318     
  2.801843034666644E-002   2.22618793621785        6.21815432828881     
   6.31980305589980        1.75373632742633        3.88522051553359     
   6.19839895708757       2.777889220763459E-002   6.21250939154938     
   3.95897172639335        1.72090065598998        5.59784543501554     
   2.38968839468159        5.68801838590695        3.88622597853489     
   2.26547366369680        3.96043407720323        6.21145843191814     
  2.604648438026127E-002   5.65318552890454        5.59632504049735     
   5.72544680849055        6.32153136154534        3.87895562987605     
   5.69288206852047        3.95868166854681        5.58951900166051     
   3.99950579043264        6.19738779072495        6.20626601596700     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.501026789636     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.177288588200056E-003 -3.770418862190989E-003  9.630780217760161E-003
 -6.169061112722491E-003 -5.508642816039341E-003  1.025292696873651E-002
  2.957496552575501E-004  4.377559452480744E-004  1.220760824282017E-002
  3.277396427932154E-003  1.376364598861734E-003 -9.514805752922849E-003
 -1.473286414304263E-003  2.051233410320591E-004  1.067904169714290E-002
 -5.530127353695910E-004 -3.578873120783902E-003 -1.179710175118067E-002
  4.055149336122383E-003  3.891008293094800E-003 -9.104202756591141E-003
 -2.030659475305351E-003  6.516676724198331E-003 -1.062973503769008E-002
 -5.170449757947976E-004 -2.921504078148329E-004 -3.742771938884205E-003
  1.131884295927584E-003  1.521746162895244E-003  5.188518688812092E-004
  1.911289085023541E-003 -1.288705142788633E-003 -3.035652255753368E-004
 -1.700003312257618E-003 -1.459032764383431E-003 -1.233522170604556E-003
 -2.433354390676683E-003 -9.771944814530448E-004  1.854527459914897E-003
  2.096683190401814E-003  2.625702015931696E-003 -4.849188906181541E-004
  7.950941516366769E-004  1.319500462121051E-003 -1.038115373576705E-004
 -8.384774580397508E-004 -1.757256085077684E-003 -1.150613821779235E-004
  2.181333866694717E-003  1.095306284906771E-004  3.421465814257757E-003
  5.261006560771970E-003  6.328954692885744E-003 -8.852328945915145E-004
 -1.700037563419083E-003 -2.895197636408001E-003 -1.770788075221137E-003
 -2.243061763249518E-003 -5.637505862319354E-004 -6.157623191547515E-003
 -4.733409369766939E-003 -4.150401692578968E-003  4.451959507817354E-004
  2.181905036116374E-003  2.243885248121786E-003  2.897461790451610E-003
  1.927499374782375E-004  1.708762631526151E-003  4.863001127126046E-003
 -5.236629383783111E-003 -5.278859451683010E-003  2.021714103267812E-003
 -1.330239802334241E-003  4.265331256393756E-003 -3.441717468642683E-003
  6.764774815686789E-005  2.008131091254050E-003  2.987426510975009E-003
  5.641643390704317E-003  4.112082424040461E-003  4.626609001345103E-005
  2.550766506659961E-003 -3.482622459296428E-003  4.012819588374890E-003
 -1.070815436771388E-003 -3.860255211590535E-004 -8.943670059720560E-004
  4.206241794935307E-005  1.268037480009300E-003 -2.968873703617033E-003
  8.787342531404293E-004 -7.869578112440510E-004 -1.284338437016629E-003
  2.227295228235755E-003 -4.790393338079803E-004  6.088045510732872E-003
 -8.673365460684778E-004  1.334494960038259E-003 -1.057520532144197E-003
  2.037182844195202E-004  1.368522415110846E-004  6.970648080945087E-004
 -4.276666867667877E-004 -1.654250963125389E-003 -4.599963124554492E-003
  6.176848107040436E-004 -1.936874963596713E-003  1.981325204693733E-003
 -3.999498857761648E-003 -7.790936003717812E-004 -7.277765968176376E-004
  9.340383401720963E-004 -6.858283365538635E-004 -1.624147814733039E-003
  9.504320442640280E-004 -2.387041833314595E-003  1.005216243249330E-003
  4.845362451388658E-003  1.442407912673991E-003  4.337295582057386E-004
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.67819616895027        1.78601568840801        1.50829460552848     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.137463169312096       0.107803816936528       0.123038339373021     
**************************************************
     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.)
--------------------------------------------------
   7.89810412676117       0.101402029065734      -6.852433017346757E-002
  3.850861894789594E-002   7.89949480614685       5.103508649976827E-003
 -1.596888442411320E-002 -1.640465671823362E-002   7.85977163072784     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.134373516087054       0.178827068839188       3.123139207644585E-002
   4.13068681779061       0.170446206233113      -3.789038092192291E-003
  0.214914465277935        4.06298793816667       4.885647886559770E-002
   7.83802221187851        7.80150110625711        3.90112811393821     
   4.10259446976264        4.17685480780244       1.847018699430043E-002
   3.83308169197680        7.82836948776490        3.94059005954016     
   7.76452306949472        3.93481352918879        3.91040166757467     
   3.84947823209255        3.81099826601178        3.92732513039760     
   1.99404955103410        2.00180689447135        1.97271300855778     
   5.96338247370836        2.02391584687114        1.94229017851877     
   1.98776607252430        5.95367328228155        1.94941029837808     
   5.96333412964475        5.98946744816622        1.92822490409183     
   2.00015926013325        1.97311811564112        5.90253198858276     
   5.94710552044384        2.03216183028846        5.87124026024026     
   2.00896668766200        5.93468299347792        5.92107912704628     
   5.95187673622818        5.97001287020307        5.88562134925527     
   2.25010990892605        1.66346572751825       9.103454670745172E-002
   1.72514645951696        7.88178493164839        2.37677462593507     
  5.280638326876068E-002   2.19254361768702        1.72254814049355     
   5.61070838162195        2.28670321015277       4.463428483382725E-002
   6.19729046406971       0.116420749156641        1.57835014969926     
   3.94546465021661        1.76672085650616        2.35516308442289     
   1.65643657052127        6.19816701972538       6.396605784998617E-002
   2.20306462693991        3.96993828267946        1.64657366165647     
   7.89951706442449        5.75856524429240        2.28583669954565     
   6.19920686857629        5.63348012081151       4.881572689147553E-002
   5.71981829700371        4.00054433052835        2.34429016863205     
   4.02124802970544        6.26025369838935        1.61971506362046     
   1.70974283291906        2.38877292630090        3.90590765595354     
   1.78560130248234        7.89083843325277        5.64122891654726     
  1.525380308230387E-002   2.23557479401823        6.22139591784441     
   6.27189999254003        1.80759096324636        3.87030430773501     
   6.21107690885368        7.91976323401488        6.17537740815773     
   3.94790102804267        1.71776802575173        5.63026333000380     
   2.42831114730292        5.69515283617758        3.93723272175022     
   2.24645062691371        3.98853330069911        6.25637599002229     
  3.477546616777528E-002   5.67854144250389        5.63699901708686     
   5.69652474494896        6.39537670360703        3.89917995927848     
   5.75547481442548        3.98976920502677        5.59009522660413     
   3.97971663035417        6.23067114770651        6.21122656091462     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.229558601059     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.143839995398171       0.109620348987954      -0.109072710720136     
  0.195010918753804      -1.706614960260562E-002 -0.185160256047731     
 -5.468860224840310E-002 -0.198718276047821      -0.179163325483146     
 -0.260776011119931       0.139406497288279       0.153140747032632     
 -7.475617957381182E-002  4.761827376340870E-003 -7.703125981770334E-002
 -0.106461946213563      -0.138849900156077       0.109118012617238     
 -0.315770895424748      -6.018119029962605E-002  5.449415031602049E-002
  0.287497120628316      -7.179090933836028E-002  0.151479192589739     
 -8.264764945663763E-002 -0.130237923492461       0.567570170396129     
 -0.117708212024513       0.362728534558738       0.435323118936084     
  0.389932338418007      -6.464899333938651E-002  0.822764422885568     
 -0.102784010350755       0.217298492037153       0.669751039539938     
 -0.250160577088551       0.202722279986734       0.170484069630848     
 -2.690617148839738E-002 -0.205874859616299       4.409595037682917E-002
  0.128486307292007       1.925715923803124E-002 -3.313319316839759E-002
  2.398610837797960E-002  0.166748408369305      -5.877108464071440E-002
 -9.644418035827798E-002 -0.189617639874240      -5.880047929795675E-002
  0.237329501516943       0.133600947420494      -0.421420410392312     
 -8.966243247357258E-002  0.134666285041639      -0.369261451496030     
 -0.115499144145778       0.111609633475437       1.919958911940056E-002
  7.731692953900808E-003 -0.186857901843069       0.149775791384561     
 -0.147512126952729       0.115741993500580      -0.398781281607297     
 -0.136694906182383       1.887507447337379E-002 -0.168444828003145     
  0.333432630322427       0.390555034155943      -2.000541438247074E-002
 -8.564473749995499E-002  8.810527696990270E-002 -0.176677850113730     
  9.061182349608471E-002 -0.179766846527809      -0.215106661342771     
 -0.198807825551235      -0.169033485199546      -0.384929073745124     
  4.242274356226982E-003 -0.299057963938574       5.153789357948035E-002
  0.483530466030567      -0.226147491953067      -8.034671556814230E-002
 -0.179182750395619      -9.498039232251145E-003 -7.128769689898969E-002
  0.235567591752447      -0.227403595275810       0.186123000184340     
  0.192549213954351      -0.240428408114827      -9.269950492367236E-002
  0.136873206610063       0.475856418641233       0.225929954731688     
  8.915214933763503E-002  0.295533622991217      -8.265793659906147E-002
 -0.304549167866117       1.836054496263856E-002 -0.293340164086691     
  0.111389883956510      -4.808016383723535E-002 -3.680477048095347E-002
  2.913764665695075E-002 -9.640138583002182E-002 -2.842350072979821E-002
  0.279327454135594      -0.271901679517781      -0.424158895197690     
 -0.458556858685159       0.273723036288353      -1.382456886154862E-002
  0.101048810339100      -0.234107043184582       0.186171082537671     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.08872556910553        1.44391030240238       -5.89987636435058     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.36594137003495       -2.46648315326386        5.06508490962455     
**************************************************
     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.)
--------------------------------------------------
   7.89653873790235       0.106232890209394      -7.265015446318836E-002
  3.850130460348365E-002   7.89886035337691       7.191352088571999E-003
 -1.597194693894103E-002 -1.640780280554819E-002   7.86127897880471     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.135146778080648       0.178093995398077       2.962989151350816E-002
   4.12649347128506       0.173448193967175      -6.531917726103880E-003
  0.215026967682147        4.06176774633883       5.067092973859447E-002
   7.83712449469661        7.80415372270921        3.89899223035094     
   4.10245331152456        4.17954013357303       1.877937398506653E-002
   3.83466217954496        7.83066892602955        3.94213062326905     
   7.76398281139542        3.94028465894125        3.90885584694376     
   3.84705469005106        3.81335623440898        3.92547367262623     
   1.99385807786874        2.00439557232458        1.97066790236143     
   5.96612194316075        2.02452561617880        1.93814627914474     
   1.98533449863452        5.95517966522135        1.94452245179133     
   5.96015825227866        5.99259032243954        1.92431676715701     
   2.00128754639482        1.97296473547504        5.90230188262776     
   5.94946816335535        2.03267583675854        5.87022565325218     
   2.00741393795339        5.93384844310133        5.92167626621373     
   5.94858092713840        5.97296552737138        5.88335452270969     
   2.25098579918413        1.66887121153523       9.102752990452709E-002
   1.72110285597735        7.88427968803478        2.38456509476783     
  5.191418316144242E-002   2.18764911393264        1.73014618593475     
   5.61203896317065        2.28878934938176       4.268686636709012E-002
   6.19702231693166       0.122170128813833        1.56919018826248     
   3.94205254225277        1.77016068161723        2.35722665280480     
   1.66099849483962        6.20146520367639       6.617162413103268E-002
   2.19329882351606        3.96585907977891        1.64512142879255     
   7.89738548032122        5.76389451863770        2.28431064921005     
   6.19052549291781        5.63748194247250       4.653207354935673E-002
   5.71939366822871        4.00220816577416        2.34798710658890     
   4.01973963499110        6.26512286945334        1.61593938515340     
   1.70203115715084        2.39422947648535        3.90769631566340     
   1.78801682317648        7.88867210258792        5.64644791166426     
  1.609730903316493E-002   2.23585848416053        6.22152603608058     
   6.26409518579310        1.81187296390671        3.87050917164982     
   6.21190211269616        7.91601816071096        6.17196397974677     
   3.94623964487824        1.71533148440541        5.63000952877149     
   2.43387110611660        5.69759513893332        3.94429031201077     
   2.24118171016131        3.99170320646931        6.26439673287082     
  3.462702879634578E-002   5.68571617776528        5.64001136311675     
   5.69456116033991        6.40088134739010        3.90059839939466     
   5.76279543176687        3.99087356638477        5.58952651631581     
   3.97838474239051        6.23760967436826        6.20716356958775     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.162748019073     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.160810880179945       0.107245489428232      -0.117926879646432     
  0.213414733929654      -3.324663867732988E-002 -0.221706978043182     
 -6.275402806964211E-002 -0.217356803436822      -0.204483809714858     
 -0.268620728994404       0.162885747671835       0.172770135987674     
 -8.134355787843969E-002 -8.761898750452340E-003 -9.984111086517491E-002
 -0.118495606365464      -0.148549030284389       0.135472028947866     
 -0.357180258686462      -7.033831538386340E-002  5.396881212153234E-002
  0.339298364155258      -8.993752252792857E-002  0.158328070280399     
 -0.106238862839695      -0.167026988865355       0.637118238021568     
 -0.163119383707634       0.398551478599662       0.496631157156847     
  0.413032910427858      -5.024607485225488E-002  0.943347928200345     
 -8.658453631690370E-002  0.228286058187194       0.718874550966148     
 -0.278245130790054       0.204300756653268       0.169811482982458     
 -5.918164434441867E-002 -0.199978801995680       2.322086710365734E-002
  0.152075236434843       6.001772572933051E-002 -2.582682941900590E-002
  4.012358359585409E-002  0.156406922211225      -5.765917772668776E-002
 -0.110338384014732      -0.205490797304568      -6.552946090044727E-002
  0.264908300858268       0.136909005506826      -0.455999205100657     
 -7.792257282524903E-002  0.155163337186839      -0.415300588467204     
 -0.118349584263585       0.125411923609796      -8.718907027796518E-003
 -3.381162409808478E-003 -0.216485264920465       0.170964820666776     
 -0.151763944172076       0.125776781642096      -0.421686888724990     
 -0.158803187487863       2.150426925578635E-002 -0.250601513427497     
  0.367665297817365       0.435660357522805      -1.609206607303862E-002
 -9.551546768156398E-002  8.844291222956804E-002 -0.193705290052044     
  0.125722265296545      -0.208524183588376      -0.246857624638096     
 -0.210406452948548      -0.157119468932338      -0.415234671488020     
 -7.364506243886225E-003 -0.329621633103441       7.383594193155660E-002
  0.548370245609794      -0.248739060124166      -8.352254369672507E-002
 -0.193835712656860      -7.631372505527358E-004 -7.255551736349888E-002
  0.250348416031138      -0.248285964598522       0.207385730537311     
  0.212695067006258      -0.275521402473425      -0.104707806881897     
  0.133869469961219       0.534468281874950       0.248745782200270     
  0.100190163466193       0.328606210070568      -6.721707421098348E-002
 -0.337416861156876      -1.690348338280111E-004 -0.329707501162047     
  0.129999211280844      -4.112533888782290E-002 -4.452052420606335E-002
  3.560168191906916E-002 -0.127991956520728      -2.375868627087158E-002
  0.294309224726800      -0.295176613749673      -0.449953909291192     
 -0.497211066544733       0.305983109557782      -6.694918041300141E-003
  0.102529914954693      -0.268909957397884       0.209872555025802     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.49854471531658        2.42305431701411       -5.30549446336669     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.88850783500354       -2.55089871318844        5.39018140421067     
**************************************************
     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.)
--------------------------------------------------
   7.89540115194957       0.110498444698229      -7.654725832667869E-002
  3.849633280835903E-002   7.89861792098939       9.065988302932287E-003
 -1.597512066513264E-002 -1.641106313903593E-002   7.86284106432169     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.135894984939386       0.177881150336334       2.825408819166895E-002
   4.12247790471401       0.176550418955460      -9.184868388119698E-003
  0.215648862883041        4.06106952212883       5.263493281153905E-002
   7.83621319514148        7.80674122182831        3.89682640242425     
   4.10250094974866        4.18224195493106       1.966656879478938E-002
   3.83636059709431        7.83277900259892        3.94411480323171     
   7.76430644409236        3.94508076413778        3.90722557353839     
   3.84485644162765        3.81564276162680        3.92372426922530     
   1.99355876938105        2.00644342606030        1.96840546881018     
   5.96942575225275        2.02451182080263        1.93531614894609     
   1.98261949247178        5.95671674009344        1.94051695549394     
   5.95690298149125        5.99563437051627        1.92023389491619     
   2.00146873630461        1.97290963954722        5.90300488101740     
   5.95216239680374        2.03283492252117        5.86990269803039     
   2.00594444883917        5.93238003804454        5.92135482191397     
   5.94612645628279        5.97552747938524        5.88088126779182     
   2.25172625389669        1.67412909859923       9.032901390485606E-002
   1.71775455751939        7.88701793397224        2.39036873693418     
  5.086850031832318E-002   2.18206674280878        1.73635062916862     
   5.61272487141709        2.29014248258470       4.200578329714880E-002
   6.19676324225850       0.128266703653389        1.56180490272257     
   3.93778295904105        1.77373948151206        2.35866758589748     
   1.66524117320073        6.20420103338061       6.735886196275107E-002
   2.18476318743751        3.96164693267816        1.64347261528201     
   7.89515262141995        5.76976118091114        2.28113311620700     
   6.18117085907708        5.64037461796621       4.563186102270674E-002
   5.71861216962037        4.00166250436310        2.35181999871600     
   4.02008259847692        6.26990477531622        1.61332188574675     
   1.69508042006609        2.39815735930320        3.90840677799135     
   1.78831397296510        7.88695393349621        5.65042868667646     
  1.818727960017500E-002   2.23689820845814        6.22071339681717     
   6.25796398923742        1.81546662198874        3.87090271955625     
   6.21263512321663        7.91284309530733        6.16854328967670     
   3.94503699708038        1.71277244194944        5.62873253138989     
   2.43723684518044        5.70124935794833        3.94981606548571     
   2.23688458122775        3.99463420373265        6.27247509294443     
  3.392261202826323E-002   5.69323630963907        5.64184470254840     
   5.69422954196171        6.40540712918646        3.90102896884133     
   5.76967711231282        3.99305468587465        5.58917444323691     
   3.97932497801166        6.24493775731815        6.20262973394034     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.097934164296     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.167177100408934       0.106082057378544      -0.121378735130290     
  0.247771118793221      -4.147715284045264E-002 -0.241068858597288     
 -9.245439324175482E-002 -0.219591957488901      -0.218351797743419     
 -0.279049590793718       0.182210400070087       0.188871160847002     
 -7.714109873210831E-002 -1.933182077781379E-002 -0.107700635810246     
 -0.139842212435786      -0.145922916614432       0.137084455372342     
 -0.417927966325029      -5.958265251699620E-002  5.828306073256000E-002
  0.391562998615215      -0.125714189448459       0.170745589444496     
 -0.124339394858924      -0.207064951827072       0.704472873203621     
 -0.225265249430855       0.441337025699347       0.543070608100431     
  0.438442270250553      -3.147328035327725E-002   1.04117195547167     
 -6.085840088938872E-002  0.236113960811653       0.776774044965229     
 -0.285617559200937       0.199820255497864       0.152213854187466     
 -9.523767715362155E-002 -0.178984640022731      -1.496240365494290E-003
  0.175740147854844       0.119628740684089      -7.356623521501522E-003
  5.690538199157979E-002  0.150671016656612      -5.136460763735433E-002
 -0.126247902445566      -0.222190217922400      -7.648434109916276E-002
  0.293122345137350       0.138398665082476      -0.496880576715799     
 -7.431282645610167E-002  0.180920894674728      -0.461999809322520     
 -0.119258196148454       0.136858426422478      -3.127471498755376E-002
 -1.005155641472675E-002 -0.226694746795969       0.186472570481481     
 -0.134188339308680       0.131458138334751      -0.442892768183802     
 -0.178845054406909       2.030478914407980E-002 -0.318479484356685     
  0.401295036882875       0.485191553931509      -9.568377534966236E-003
 -9.720117818050404E-002  7.952396099249433E-002 -0.211277732126275     
  0.172315476507834      -0.238500775311032      -0.292735593846030     
 -0.221127448626713      -0.162392934537792      -0.443114616067930     
 -3.916145057152085E-002 -0.359537537398614       9.347271649128554E-002
  0.608687466523294      -0.267281263881277      -7.400088440970500E-002
 -0.199573958738366       1.284896491735295E-002 -6.786811809064366E-002
  0.256484981015794      -0.266262473207196       0.233126858943018     
  0.233672176349191      -0.305372219532131      -0.123548794931053     
  0.135442335746662       0.600557581947848       0.277984344312608     
  9.786240224353002E-002  0.362111371318694      -4.744450734157514E-002
 -0.365575187253804      -2.788145040486403E-002 -0.362937352757889     
  0.146485478187987      -4.127618563095410E-002 -6.194784389250707E-002
  4.870455997718888E-002 -0.171166731992421      -1.558415316195196E-002
  0.300386643606311      -0.311645630941486      -0.473030157433266     
 -0.536118946449813       0.316673940402559      -1.457121170757730E-004
  8.081539235765714E-002 -0.302998298020664       0.233089657233543     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.79334634497194        3.04552409321583       -5.06482556913575     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.34903577552926       -2.64267856506418        5.64589458694602     
**************************************************
     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.)
--------------------------------------------------
   7.89421612669158       0.115227296522050      -8.033402486109008E-002
  3.849266103519378E-002   7.89884129596868       1.142110504194746E-002
 -1.597732746387641E-002 -1.641333015875663E-002   7.86392723500926     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.136821424689987       0.178186831400048       2.676983557264161E-002
   4.11871096078570       0.179661482894829      -1.246093794040769E-002
  0.216063490270577        4.06074784062736       5.512417216194975E-002
   7.83520366701416        7.81008057525665        3.89464488185843     
   4.10231715127431        4.18564725690970       2.121106618028472E-002
   3.83730326151749        7.83514983030250        3.94588590604948     
   7.76488538800440        3.95066923810296        3.90531717915832     
   3.84298932156484        3.81850493474232        3.92219216363992     
   1.99217143646606        2.00817843243421        1.96603970425720     
   5.97224096619841        2.02472691936901        1.93325228837668     
   1.98011760381001        5.95835289480243        1.93800114890691     
   5.95449397745846        5.99918792665582        1.91663942789897     
   2.00074073128702        1.97357033471219        5.90410327783354     
   5.95539970112975        2.03308000979204        5.87013213457407     
   2.00388409093028        5.93149408541846        5.92039744400223     
   5.94385423243659        5.97775655044006        5.87868048346947     
   2.25350329153342        1.68035029011912       8.995954451046842E-002
   1.71470123223164        7.88945651376146        2.39600062017122     
  4.952145059721594E-002   2.17532886603361        1.74240541328906     
   5.61149837166697        2.29349163877309       4.228605766332737E-002
   6.19707529209983       0.134600535358911        1.55560967657862     
   3.93278103686042        1.77800502337829        2.35969311021221     
   1.66778037873312        6.20604125145343       6.853606353594979E-002
   2.17636117130166        3.95991600572935        1.64301491077149     
   7.89360467970240        5.77561100324396        2.27928392254871     
   6.17325699015478        5.64419395906149       4.486905161239941E-002
   5.71802346143087        4.00119369178750        2.35543886565655     
   4.02153438472350        6.27528719939164        1.61344518508398     
   1.68827409188183        2.40174784116783        3.90839744450092     
   1.78894528353586        7.88703199753397        5.65499911775975     
  2.044326540408542E-002   2.23702639375189        6.21968671449516     
   6.25259170203269        1.81978595892067        3.87277916143391     
   6.21499820767175        7.91155356745642        6.16500710631474     
   3.94402674994179        1.71187773267058        5.62733384700365     
   2.43977108076296        5.70497056343226        3.95367821066829     
   2.23356834115938        3.99769797899058        6.27995093401969     
  3.432256728589069E-002   5.70074706690631        5.64428369237661     
   5.69462902522321        6.41011248023034        3.89921587540290     
   5.77589060201700        3.99647023340278        5.58822607668225     
   3.98064469310463        6.25305186659731        6.19969266726453     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.035890974883     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.169912181853303       8.715803537948998E-002 -0.127810686985750     
  0.270291430065240      -4.156713523577093E-002 -0.250419458883633     
 -0.112972467694822      -0.207990922416506      -0.230905829378322     
 -0.288305391948889       0.210079930656159       0.200132627147490     
 -8.909921450526462E-002 -3.797968561174332E-002 -0.117657137845155     
 -0.159149835848733      -0.135737461041298       0.125539324534698     
 -0.470236537559181      -4.449553188758014E-002  5.971675354282931E-002
  0.422082541719665      -0.160132961375668       0.185147571896165     
 -0.123129306283287      -0.232983820741405       0.770611055630768     
 -0.284755780487037       0.483612307046112       0.587645765587175     
  0.457717279630014      -1.393113140846324E-002   1.10586097274583     
 -3.893100299050924E-002  0.240760590836117       0.831518996783984     
 -0.269540980331488       0.196526110136953       0.124464621644363     
 -0.141786158196903      -0.150481797652861      -2.945577483018834E-002
  0.205647710968131       0.170694220141534       1.935826020036344E-002
  7.855852382860733E-002  0.162158689314886      -5.469498064539136E-002
 -0.150439227656863      -0.241945853794636      -8.172521009403313E-002
  0.321546653586231       0.139287717926286      -0.535999403818030     
 -5.843712122167861E-002  0.217727671308529      -0.515089759154308     
 -0.110781602533555       0.140208108319734      -6.846657707708388E-002
 -1.965342329105071E-002 -0.266260455396971       0.197211734741068     
 -0.118074984459023       0.130505002502604      -0.456983819045552     
 -0.198603357301115       2.220382963962635E-002 -0.374473528202692     
  0.437966557002019       0.521122674605890      -3.556624507120725E-003
 -0.118710598326331       6.713553894263678E-002 -0.229942064665505     
  0.221584726918246      -0.259564914306324      -0.318836755613848     
 -0.225259804131841      -0.131932918958207      -0.478672392742896     
 -6.284107487856226E-002 -0.384765123415785       9.858273286861442E-002
  0.675686317999936      -0.286520470181686      -6.147300493560039E-002
 -0.203480155476026       2.553921744818008E-002 -6.604632870332322E-002
  0.255411059575319      -0.276633084195604       0.272608706976958     
  0.255752792252046      -0.333248215314492      -0.150372046146639     
  0.128126994627342       0.646171127094774       0.309532784619605     
  9.235584700959509E-002  0.394641752807037      -2.672666081164288E-002
 -0.388057505881763      -5.738638625216669E-002 -0.377989298336824     
  0.162239064268051      -4.625990673012162E-002 -9.039451607774221E-002
  4.193518172298328E-002 -0.224672880645748      -8.283302826834243E-003
  0.305501249594934      -0.332189166028013      -0.481395314382528     
 -0.572655319639543       0.330123463889300       1.331981260255942E-002
  6.282300858059647E-002 -0.343896928491961       0.251050001917039     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.72003351276255        3.75822723944507       -4.97468039288483     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1646284036931       -2.96899634504411        6.20397832309842     
**************************************************
     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.)
--------------------------------------------------
   7.89305898116376       0.119864781453732      -8.402563578266226E-002
  3.848966756366306E-002   7.89922800098309       1.383465045033210E-002
 -1.597936370659039E-002 -1.641542196817786E-002   7.86492945923248     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138188785384643       0.178332891564848       2.523161923508319E-002
   4.11573826708991       0.182061566492564      -1.626326024586848E-002
  0.216386530598114        4.06071946197727       5.735896750464682E-002
   7.83397539806366        7.81381697950836        3.89224337617230     
   4.10257187086986        4.18992266362319       2.296477201525741E-002
   3.83804818532909        7.83754578375486        3.94777860230000     
   7.76519105457419        3.95689842424235        3.90341394320130     
   3.84149139735494        3.82154476232402        3.92128373377976     
   1.99005489821274        2.00969772956262        1.96413975334070     
   5.97443716562058        2.02517398776649        1.93171804584084     
   1.97776534265319        5.96037569957200        1.93694193036779     
   5.95243550272737        6.00240178913257        1.91383437604072     
   2.00064117058434        1.97468144651785        5.90590568146716     
   5.95902637439037        2.03349807291868        5.87044356530476     
   2.00165591315575        5.93105919714476        5.91920036295383     
   5.94155028110488        5.97907439714725        5.87642096671033     
   2.25575583103743        1.68515632112665       8.841663913197066E-002
   1.71301885844167        7.89057978411568        2.40033991004650     
  4.693105143744435E-002   2.17047763905397        1.74862367830737     
   5.61049235610725        2.29698299929302       4.409789516393771E-002
   6.19715131103423       0.140294655407305        1.55012345587671     
   3.92825371296830        1.78317417191887        2.35976554999663     
   1.66908163496704        6.20854940676879       6.991483192404338E-002
   2.16911107243673        3.95836314270026        1.64255224264555     
   7.89278599294828        5.77962887885272        2.27680994781039     
   6.16709346408024        5.64802862562424       4.411305559835284E-002
   5.71595307269763        3.99956893595989        2.35692267588852     
   4.02360163770189        6.28063760217366        1.61350930911661     
   1.68319924565523        2.40531111246878        3.90964771074072     
   1.78996592316533        7.88703606736832        5.66052504508700     
  2.375199765018224E-002   2.23714972198327        6.21916658933355     
   6.24741391656197        1.82487468618732        3.87342561659584     
   6.21861039298039        7.91109813948870        6.16056189970466     
   3.94385187309070        1.71306170512871        5.62540758998845     
   2.44214469547212        5.70808185185798        3.95637939109231     
   2.22947537141089        4.00248362321637        6.28855295997669     
  3.694301036346303E-002   5.70847463597044        5.64695292480241     
   5.69371575993298        6.41421005513840        3.89581455692354     
   5.78044801235137        4.00125725156310        5.58646970044915     
   3.98309925079269        6.26081122568931        6.19708480402366     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.981599584571     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.172359925469394       6.484277203769642E-002 -0.138247017580977     
  0.288500159251716      -3.873451514824862E-002 -0.246451506126626     
 -0.124312213279592      -0.199110919512698      -0.235444041266346     
 -0.299095049372172       0.231745096877775       0.222249266930691     
 -0.100855363677837      -5.864070713863426E-002 -0.112541396648833     
 -0.168615919748214      -0.121552262980361       0.116991192797718     
 -0.508182310903065      -5.277690838852794E-002  5.800737688143149E-002
  0.458239041205391      -0.201805628040839       0.182917717512066     
 -0.101567522663549      -0.248524669282094       0.822887412716199     
 -0.351046986474039       0.525661111325249       0.621220011611391     
  0.483898438520648      -1.383577746945540E-002   1.14985179718578     
 -2.386867250501585E-002  0.246551233335762       0.871221025131598     
 -0.254225901189333       0.195268760110510       9.723047718865051E-002
 -0.187507869131215      -0.117350879197575      -5.681456779445582E-002
  0.243831352984495       0.225297177387262       5.845493348680100E-002
  0.111486706935623       0.194386181410245      -5.484805236462442E-002
 -0.176284142408515      -0.254630728809668      -7.970639452407798E-002
  0.336012682607194       0.156351208758270      -0.558364184427477     
 -4.134330074465613E-002  0.241107908924314      -0.553468024930220     
 -0.100157948281349       0.139189055378783      -0.106192864698632     
 -2.208327159757895E-002 -0.290264618373220       0.204898135106154     
 -9.775877339171569E-002  0.121946889542902      -0.462661772705768     
 -0.202746709353590       2.878307848304545E-002 -0.408735120984774     
  0.459208446865353       0.545434721881429       6.373151193432382E-004
 -0.149992129289636       6.328404924308269E-002 -0.239097563452709     
  0.256003238751702      -0.276658052401431      -0.328628004185670     
 -0.223265904907059      -0.102001067263264      -0.503250480350763     
 -8.652856207000004E-002 -0.403440687432215       9.604613284397680E-002
  0.719565039661520      -0.302603750857973      -4.824331474550174E-002
 -0.204715102014981       3.512175930946370E-002 -7.360483187444480E-002
  0.247495266885406      -0.281855147380168       0.301755064220160     
  0.277154148500254      -0.362177731066357      -0.178250820343124     
  0.116158635865126       0.682146694140114       0.332935144341542     
  8.222540582171692E-002  0.413231814326462      -6.927047234082264E-003
 -0.403834230907081      -7.465413477557596E-002 -0.386604290667965     
  0.175773911993474      -5.919695097406417E-002 -0.112741506277351     
  1.628205864587780E-002 -0.272731884986958      -1.592947807928342E-002
  0.318344367906157      -0.347901684482899      -0.487114941123968     
 -0.591248267248683       0.319755115629620       2.735532793907866E-002
  2.703160070128872E-002 -0.374984654102711       0.258767618668173     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.11969382085308        4.13605739251504       -4.84404992007941     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.6466610985727       -3.09989882546916        6.49018728325291     
**************************************************
     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.)
--------------------------------------------------
   7.89295750234947       0.120342501638056      -8.438995231171445E-002
  3.848916210801667E-002   7.89922266941877       1.407182445716479E-002
 -1.597956104143479E-002 -1.641562468805990E-002   7.86502658604237     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138314114126347       0.178335063351329       2.506001994724103E-002
   4.11544246640196       0.182282611514899      -1.665622103685814E-002
  0.216388169128483        4.06072034531642       5.754901103901020E-002
   7.83383719928323        7.81419008662743        3.89200159493816     
   4.10261737189879        4.19035285588431       2.315329532131290E-002
   3.83808165331453        7.83775730616867        3.94798815311468     
   7.76522275815869        3.95754632512473        3.90322624164321     
   3.84136502277664        3.82183538702506        3.92120412146835     
   1.98985530011216        2.00979938708956        1.96403872348045     
   5.97465357574741        2.02523860751008        1.93165895485054     
   1.97756834747350        5.96049972058562        1.93693534524671     
   5.95216218995156        6.00270747087213        1.91359109972934     
   2.00066702443402        1.97477753265056        5.90613671520574     
   5.95942753166672        2.03359229880242        5.87047079829453     
   2.00145089692508        5.93101929717633        5.91910318280930     
   5.94132881120194        5.97915667689235        5.87616956759783     
   2.25605039150363        1.68561200458125       8.825220612096053E-002
   1.71305071725499        7.89048990053346        2.40061254890244     
  4.674365629472069E-002   2.17007170727230        1.74915911547994     
   5.61036216732679        2.29732983020547       4.424464841339854E-002
   6.19717071414641       0.140856490172003        1.54957319317141     
   3.92779255792236        1.78369343816577        2.35966717653639     
   1.66921854947126        6.20885197372463       6.996700010366090E-002
   2.16858605736013        3.95826617155294        1.64239931186476     
   7.89271466299395        5.77997069216777        2.27637830727150     
   6.16655363087415        5.64847824687529       4.397745139451117E-002
   5.71576384620706        3.99940127160310        2.35710442835220     
   4.02372428079241        6.28122781513193        1.61340734536906     
   1.68274067924133        2.40559190225710        3.90971819614965     
   1.79009761315734        7.88698265351594        5.66104526846831     
  2.414408347383989E-002   2.23717137103042        6.21908284059833     
   6.24679711556247        1.82541058381127        3.87343891104352     
   6.21891660150430        7.91105720164411        6.16002966949489     
   3.94385909249195        1.71329301341694        5.62528273978925     
   2.44226468793961        5.70842182678753        3.95656042236031     
   2.22915696831529        4.00298862654357        6.28945562398309     
  3.734390892542173E-002   5.70908320865368        5.64724576894752     
   5.69362695879219        6.41451941691173        3.89542801413620     
   5.78095026975169        4.00183306028382        5.58627710363884     
   3.98352363822293        6.26155373617128        6.19684856269691     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.976869933707     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.177487450360798       7.698807799444135E-002 -0.125448579696893     
  0.309117606189209      -2.957917115294902E-002 -0.237472325175505     
 -0.147005906473336      -0.202519727528289      -0.239687719208320     
 -0.297054670708360       0.239070696360687       0.218463758288809     
 -0.107534154668091      -6.315741893889507E-002 -0.127386387028817     
 -0.177691754320975      -0.110193695053342       9.990604431373279E-002
 -0.520462323820738      -4.481639774899809E-002  6.425155982218844E-002
  0.450104301552229      -0.207894757939532       0.200370872975244     
 -9.268197895925458E-002 -0.250786807209206       0.827172558084032     
 -0.364963382294627       0.533868209132547       0.619156093496490     
  0.490149219706923      -1.424218284588824E-002   1.15094854050440     
 -1.506959377917828E-002  0.246344263220552       0.874747827964891     
 -0.251276966261717       0.197352522855681       8.902728744912498E-002
 -0.199715555972513      -0.110654845058954      -5.982070985433999E-002
  0.254514301489820       0.230504313854469       6.627421500664679E-002
  0.117625916825881       0.199954306538814      -5.011676385364172E-002
 -0.190265850581130      -0.265657601595868      -8.007058520852492E-002
  0.337208348154557       0.146300275012389      -0.567284874821045     
 -3.765093457174247E-002  0.255644084727643      -0.572454938723624     
 -9.637651705796690E-002  0.136769999463490      -0.123048545102887     
 -2.423062301500077E-002 -0.289907916974871       0.211395977561598     
 -7.736415861584343E-002  0.109702997740251      -0.464322837544943     
 -0.206391701625609       1.765069169177844E-002 -0.403869204104325     
  0.483410908904031       0.575359578842247       5.553722553065233E-003
 -0.140153613838389       6.920817386009251E-002 -0.237479086000729     
  0.278104672184101      -0.279629598169434      -0.337518946957484     
 -0.220575929203174      -9.003624140501841E-002 -0.511811665368130     
 -0.112186857526618      -0.417610517485946       9.944945890236077E-002
  0.740553781355283      -0.310601679354231      -4.371693360812939E-002
 -0.209152021317289       3.519974023779888E-002 -8.462746693273344E-002
  0.231763381828005      -0.281805414071728       0.312580439986243     
  0.294564633242620      -0.368629401273776      -0.186555272251992     
  0.103423394382979       0.698241525106832       0.351272907613215     
  8.211408161521998E-002  0.418673712572661      -2.016517658141449E-003
 -0.416483467216863      -8.008879707398658E-002 -0.390887072332801     
  0.188242123791594      -6.548937089850981E-002 -0.139852630389074     
  5.918993148433301E-003 -0.298704199988425      -1.607271655641933E-002
  0.322442044171743      -0.351796132765739      -0.468389689735634     
 -0.608425061174572       0.313558214820980       3.391662155855649E-002
  6.610582129224117E-003 -0.396722085708743       0.269869659907806     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.47858928675336        4.32347545798493       -4.84531337799674     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.0542667121143       -3.33713222340424        6.71543847739221     
**************************************************
     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.)
--------------------------------------------------
   7.89287977811029       0.120821673267454      -8.473523219104596E-002
  3.848867649445459E-002   7.89921573712754       1.429532208646412E-002
 -1.597974964454319E-002 -1.641581843792575E-002   7.86511941515417     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138448290912462       0.178330943167370       2.490234585681123E-002
   4.11515738435191       0.182512513993486      -1.703183534525463E-002
  0.216396063386966        4.06070731027810       5.772121477213613E-002
   7.83371389446708        7.81456371774492        3.89174887276306     
   4.10266589964824        4.19079172375049       2.333577147123781E-002
   3.83812476513658        7.83799093169230        3.94819118084586     
   7.76528354281276        3.95820601637648        3.90306175695549     
   3.84125705190178        3.82213881204229        3.92112729729908     
   1.98963268169490        2.00990116465488        1.96398639793966     
   5.97486308021430        2.02535456446039        1.93162065422984     
   1.97743202678752        5.96062122943162        1.93697856603877     
   5.95190081498200        6.00304058288459        1.91340127935329     
   2.00072285469278        1.97488155438074        5.90639394072354     
   5.95982260728711        2.03368424414244        5.87049516681992     
   2.00126084111116        5.93098076518220        5.91901577290710     
   5.94114168125116        5.97922873772445        5.87593193833176     
   2.25635855437421        1.68607343967104       8.803737090051748E-002
   1.71312357540417        7.89038316379053        2.40072916028431     
  4.657294083141886E-002   2.16975473410586        1.74965525022401     
   5.61022428938792        2.29773029946934       4.439154521347907E-002
   6.19712318494917       0.141378942869714        1.54911225397083     
   3.92732268763885        1.78427300557860        2.35949825745124     
   1.66936652626061        6.20912678729971       6.999943497627084E-002
   2.16811568109041        3.95826402552102        1.64225001611832     
   7.89271511787409        5.78034742046111        2.27593715815751     
   6.16605374285656        5.64888953896967       4.383322290272893E-002
   5.71549556279274        3.99921313120725        2.35726681203580     
   4.02387645774027        6.28176939763785        1.61335998146492     
   1.68236353361853        2.40588038269498        3.90977980814963     
   1.79022481250432        7.88697640975762        5.66150841698714     
  2.456122494641260E-002   2.23716174717690        6.21896993409663     
   6.24624235184988        1.82587841591846        3.87337377344481     
   6.21929337829365        7.91109550533778        6.15962427344158     
   3.94388391568323        1.71354011182273        5.62512543841000     
   2.44225753527572        5.70875101582888        3.95668863071966     
   2.22889083618901        4.00345915532808        6.29032984306964     
  3.778550490287459E-002   5.70967652655748        5.64759503030689     
   5.69359664522503        6.41474271574476        3.89489266089401     
   5.78138820740546        4.00249766763465        5.58613506384998     
   3.98397100236981        6.26216502285094        6.19667928772064     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.973306838619     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.173051630751412       7.185844264868729E-002 -0.131490391286577     
  0.304115537253584      -3.051987617211532E-002 -0.241533233140449     
 -0.142761176122727      -0.199963028962513      -0.236387134409794     
 -0.296389055341570       0.237609414203071       0.217277373622349     
 -0.107848510467068      -6.251160377735801E-002 -0.119583333178975     
 -0.176695592440952      -0.111333514281443       0.102887580457044     
 -0.519739619207435      -4.300259789797670E-002  6.293231075615856E-002
  0.450711374892749      -0.208283216074300       0.196726387724216     
 -9.017622942617988E-002 -0.250659653191880       0.826540956211735     
 -0.369154424976824       0.534647548305422       0.618121323090397     
  0.491523672224333      -1.474992676540646E-002   1.14973590264339     
 -1.121870016549814E-002  0.245080191244486       0.875586471008076     
 -0.250240103951871       0.198249965557828       8.582137466522824E-002
 -0.202873250787877      -0.107366129167676      -6.066541294803958E-002
  0.257522891519452       0.233313098399252       6.924766958678466E-002
  0.121434369069267       0.204327648884807      -5.005350670070480E-002
 -0.193503881920095      -0.265196320965810      -7.624213465466181E-002
  0.335335266007218       0.158426296249292      -0.563908319651740     
 -3.367370597793596E-002  0.255684421955422      -0.573980358384083     
 -9.462667177337955E-002  0.135934764200017      -0.125942324544714     
 -2.349567044898998E-002 -0.296841191479590       0.212350089483151     
 -7.909550822799734E-002  0.107811368313255      -0.462281760875351     
 -0.208216278480146       1.952598152861707E-002 -0.410692198185497     
  0.483422505378088       0.566158089890388       6.837166289779264E-003
 -0.154099096710185       6.754742022011168E-002 -0.234951572197596     
  0.279736153206704      -0.279128153463963      -0.331853842364133     
 -0.217722308007859      -7.983375258241508E-002 -0.514620036124368     
 -0.104281021457440      -0.418837029261046       9.839521463890347E-002
  0.741891137005348      -0.312545581420077      -4.335837012302451E-002
 -0.209018468654605       3.919957392254056E-002 -8.492364397586781E-002
  0.232878440939619      -0.282080412724333       0.314225675501090     
  0.296714265844081      -0.370324872394221      -0.185308666600138     
  0.102042370311980       0.695935204618054       0.349927897769756     
  7.873253765635693E-002  0.418611455781072      -3.751236761614867E-004
 -0.411978792710955      -8.295842641156516E-002 -0.386325351757182     
  0.187843596716219      -7.002208912152501E-002 -0.141660285652937     
 -2.922230779825045E-003 -0.302389655443912      -1.888986605525675E-002
  0.323724888779607      -0.352076731145100      -0.468180802734129     
 -0.607330734623457       0.312522828714831       3.435651218828668E-002
  5.654133369727869E-003 -0.396621048490135       0.268609752567183     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.59595053189542        4.38180942504812       -4.75410257796409     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.0130153196396       -3.34322271723639        6.72459621108548     
**************************************************
     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.)
--------------------------------------------------
   7.89282489696388       0.121299269501834      -8.509835572665532E-002
  3.848821188221799E-002   7.89921142238805       1.451474470976512E-002
 -1.597993822154834E-002 -1.641601216097904E-002   7.86521223141834     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138562911821919       0.178321873748744       2.474373396411969E-002
   4.11488249217274       0.182772728327519      -1.742628268256622E-002
  0.216414753160290        4.06068851807328       5.788093027279140E-002
   7.83360334787142        7.81493865496796        3.89147442173876     
   4.10269258034390        4.19120761016666       2.351577179881017E-002
   3.83816389784205        7.83824325259291        3.94838401657011     
   7.76538690983370        3.95885785017445        3.90289107406853     
   3.84117224554457        3.82243928521785        3.92102771225369     
   1.98946385782860        2.00998457735405        1.96395689234324     
   5.97507596634180        2.02550595093079        1.93161702402764     
   1.97729888360966        5.96075603769853        1.93708009231594     
   5.95168182645106        6.00339989746653        1.91320358478219     
   2.00076344780173        1.97500169906724        5.90667390923734     
   5.96021139412585        2.03377466344532        5.87053182174861     
   2.00110005692488        5.93092836142237        5.91893341108594     
   5.94099526307760        5.97931263976651        5.87566717201424     
   2.25664128551219        1.68651524374180       8.781933997446986E-002
   1.71326626997767        7.89028936139597        2.40081424206716     
  4.644297086107337E-002   2.16947490399608        1.75003507928281     
   5.61008080805686        2.29816456586563       4.444866794412947E-002
   6.19711580478183       0.141864617743243        1.54860518013682     
   3.92680021008132        1.78488708855745        2.35925890178041     
   1.66948735627306        6.20937302434261       6.999381036017888E-002
   2.16771639547118        3.95835160867701        1.64210192877212     
   7.89273403307514        5.78076953442107        2.27542178361019     
   6.16559157385418        5.64925490587912       4.361676103066355E-002
   5.71524239956461        3.99894933999254        2.35732271538676     
   4.02401975130476        6.28226654552050        1.61327837789695     
   1.68206358312342        2.40619010150973        3.90988199097251     
   1.79035379450949        7.88694400449368        5.66197056246360     
  2.498822177082597E-002   2.23713047617337        6.21890310844897     
   6.24581963931353        1.82626006397865        3.87332645216035     
   6.21977562086050        7.91129217284249        6.15924593532245     
   3.94388235413952        1.71386969632193        5.62494878973919     
   2.44217717928156        5.70912736514771        3.95672015319559     
   2.22867589980106        4.00391791698494        6.29114189351929     
  3.818649054716659E-002   5.71027990968428        5.64786906746602     
   5.69365457224208        6.41489209709646        3.89427398704014     
   5.78175118403074        4.00323885731372        5.58594467726099     
   3.98435030317520        6.26268317349555        6.19660894636413     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.970890257195     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.174525589811216       7.151495598436737E-002 -0.131810097216943     
  0.306604716713946      -3.057965443402397E-002 -0.239973842810899     
 -0.145141684563110      -0.198944062947404      -0.235716896169377     
 -0.298347818294364       0.238277646124415       0.219340466008900     
 -0.105424050866782      -6.325426436658850E-002 -0.119679713122052     
 -0.174116653067742      -0.109804226323215       0.101600157532157     
 -0.523695286656948      -4.385915884662168E-002  6.202427956482395E-002
  0.455081556770210      -0.213222282472662       0.195581674305111     
 -8.915109721459005E-002 -0.250606646054937       0.826083220489971     
 -0.376779660920367       0.537455633420277       0.614782207400852     
  0.491125316398918      -1.484649982366919E-002   1.14474113259502     
 -9.180510020608412E-003  0.243860915105466       0.872797074861845     
 -0.247792326788888       0.198060259395614       8.350746122040989E-002
 -0.207080133764792      -0.102686331190419      -6.383415119211620E-002
  0.262496340436553       0.239779296921361       7.389449982089090E-002
  0.124739621038177       0.208756567358143      -4.924990138894692E-002
 -0.195894339713966      -0.266536205077772      -7.710158320116844E-002
  0.334165587261854       0.151740623349369      -0.564855974258554     
 -3.418376194036493E-002  0.255865548364530      -0.574380137582427     
 -9.207527183661147E-002  0.134526444564696      -0.125867950691563     
 -2.220241110775384E-002 -0.287961493167799       0.212793494741041     
 -7.400542729741563E-002  0.104815086554834      -0.459133295310129     
 -0.205396215245230       1.895741551422651E-002 -0.403652237094360     
  0.483261872654494       0.575018870489986       8.075977258422242E-003
 -0.145398327507980       6.737591907414892E-002 -0.234645366073335     
  0.282712397942592      -0.280983980685188      -0.335912132052869     
 -0.217763219759750      -8.420969932996543E-002 -0.512473218205601     
 -0.116566533691279      -0.419920607386227       9.986108848922823E-002
  0.743146919321281      -0.313481649100272      -4.075057383341524E-002
 -0.208991621286250       3.646677160129374E-002 -8.627287506269787E-002
  0.230013219925045      -0.281863265109499       0.315818958016573     
  0.297600064861299      -0.371509426212564      -0.187791637631302     
  9.977550340805412E-002  0.696719222243434       0.350360449967465     
  7.884107402742382E-002  0.417787309348677       8.222201389233693E-004
 -0.413286107990748      -8.439135618894789E-002 -0.387453347914746     
  0.187813078052277      -6.767755403810359E-002 -0.145017155114709     
 -2.070049799500616E-003 -0.306020529907055      -1.951470657116668E-002
  0.322074446496496      -0.348763292685892      -0.460705750334621     
 -0.606777041659033       0.305021277867650       3.507266629278868E-002
 -3.206674174920747E-003 -0.397633635645390       0.265750721524489     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.60304019869984        4.45568510315517       -4.75182077951665     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.0340900343786       -3.34639197693574        6.69670100520038     
**************************************************
     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.)
--------------------------------------------------
   7.89276811209421       0.121767575914174      -8.546373845012659E-002
  3.848771668644371E-002   7.89919621528811       1.472302289999942E-002
 -1.598008915975879E-002 -1.641616721812040E-002   7.86528652213541     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138690580694521       0.178325210856289       2.457181575178961E-002
   4.11462408423369       0.183022279021251      -1.784196517934258E-002
  0.216438994903900        4.06066232840782       5.803970255682612E-002
   7.83348433603883        7.81527941491872        3.89117426437023     
   4.10270354486083        4.19162371705127       2.368813802192822E-002
   3.83819080734861        7.83849741996138        3.94853682466799     
   7.76548221762911        3.95949935279787        3.90270727231775     
   3.84108605392146        3.82270739607675        3.92091574927782     
   1.98926370037387        2.01006978340017        1.96392449774265     
   5.97528150958540        2.02568210036340        1.93163510859971     
   1.97718244436471        5.96087175479659        1.93724727074511     
   5.95143931096978        6.00376310816496        1.91301466150476     
   2.00079717570180        1.97512515383979        5.90693508886833     
   5.96053000055366        2.03385447382242        5.87055488339936     
   2.00094789028220        5.93091042369270        5.91887443394755     
   5.94085034893719        5.97937811126767        5.87536361459427     
   2.25689259819231        1.68690936739519       8.757683370210159E-002
   1.71342704046645        7.89019750338515        2.40079490531669     
  4.623374522378314E-002   2.16923663895844        1.75037124924389     
   5.60990848482615        2.29869368610664       4.447170997873467E-002
   6.19712899832825       0.142365026691768        1.54811832910203     
   3.92630498165955        1.78549527922991        2.35891278414864     
   1.66954405115145        6.20963756712281       6.989713871829072E-002
   2.16744423129553        3.95855728400557        1.64199214701632     
   7.89271136504685        5.78113322964882        2.27486808828065     
   6.16510128015067        5.64957588992390       4.333863175597074E-002
   5.71490222109810        3.99866652435074        2.35728291405884     
   4.02409754412807        6.28267728699495        1.61315800318677     
   1.68183755549974        2.40642229647479        3.90998464612368     
   1.79049377866399        7.88696417737183        5.66232217273474     
  2.542736759931566E-002   2.23707762134292        6.21893280942483     
   6.24550388378532        1.82653659242902        3.87324067163056     
   6.22027981347881        7.91152948038528        6.15892916339341     
   3.94387312855595        1.71427110110628        5.62472879220804     
   2.44202962450133        5.70949251201240        3.95660983227609     
   2.22846951754822        4.00431859031447        6.29191818282291     
  3.858567702446833E-002   5.71085609473828        5.64812372823412     
   5.69372953420448        6.41495702848451        3.89353250277244     
   5.78203715790564        4.00402796792382        5.58573639905075     
   3.98470514399737        6.26317850833938        6.19652781742702     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.969664555952     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.173875813257605       6.818330020914842E-002 -0.131696905831239     
  0.307675602827532      -3.023967700094086E-002 -0.237279142849851     
 -0.144457874941245      -0.196439693685632      -0.235292506597740     
 -0.295710425272948       0.239964857206206       0.220423381331885     
 -0.106765887373743      -6.561125063697486E-002 -0.119303304706103     
 -0.177272817426645      -0.109303972734204       9.886179971568572E-002
 -0.526348795737123      -4.408163540768201E-002  6.157333764962462E-002
  0.455226703874065      -0.213791467681206       0.195210857200674     
 -8.560225634188200E-002 -0.249513936142096       0.824985287652925     
 -0.383392952403988       0.538864687112511       0.611446705482844     
  0.491902018883628      -1.526744163425889E-002   1.13705429532932     
 -5.496447054666240E-003  0.241281749582938       0.870559580877585     
 -0.246657096748494       0.198401165932472       7.876429277393748E-002
 -0.209296940861588      -9.788360914631257E-002 -6.590738723294792E-002
  0.264348756705458       0.241822401970941       7.477761901053677E-002
  0.128012928550566       0.213693675807575      -4.819507634730102E-002
 -0.199134958988180      -0.266196965889895      -7.458489503163727E-002
  0.331491620377763       0.159573678095340      -0.560978957773158     
 -2.940506924093613E-002  0.256523964888012      -0.575703736958064     
 -8.971300287511623E-002  0.131695701384094      -0.128016432765135     
 -2.281828317808816E-002 -0.294183264033821       0.213961883297437     
 -7.239693322913414E-002  0.102252988830947      -0.455293537836756     
 -0.205232552940643       1.896313990260554E-002 -0.404834952584487     
  0.482407996664999       0.568039895508533       9.382189759004863E-003
 -0.155946639417362       6.707450255903878E-002 -0.231588000055060     
  0.285585018476557      -0.280326467674671      -0.329651715079960     
 -0.214138249879628      -7.420004013256706E-002 -0.513481235101291     
 -0.109158256658660      -0.419875489871725       0.100557452281112     
  0.744806686212778      -0.314401709184468      -3.969765283719830E-002
 -0.209269714563712       3.972312454931494E-002 -8.675599208624316E-002
  0.228506481547734      -0.281414145395805       0.315880487217979     
  0.297950600650415      -0.371283137565004      -0.187428523922819     
  9.628819557343864E-002  0.693455778629541       0.349400943465246     
  7.652728943989424E-002  0.416391759428754       2.249208499530142E-003
 -0.409331555270557      -8.796803233532857E-002 -0.381173581001586     
  0.188461738044906      -7.171644750599637E-002 -0.149124404571714     
 -1.034051263301285E-002 -0.310863519418738      -2.143440027836072E-002
  0.322216997816845      -0.347518650726568      -0.457419128523167     
 -0.606102662284981       0.300358714356353       3.570806142173830E-002
 -4.899073606146761E-003 -0.399075081942437       0.264125561779557     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.65040135689132        4.41033284556949       -4.80819517661540     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.0842252437892       -3.38122667589035        6.72767700975276     
**************************************************
     Configuration num.     11
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89274874793600       0.122234487421634      -8.577880723551215E-002
  3.848722073229362E-002   7.89919061115730       1.495483934230960E-002
 -1.598025609208960E-002 -1.641633870584477E-002   7.86536868504483     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138823595023240       0.178323108932952       2.440742246330748E-002
   4.11440164825801       0.183276814693053      -1.823671739629519E-002
  0.216457345235175        4.06062778267581       5.821080010569438E-002
   7.83339778746169        7.81564175149913        3.89095677272226     
   4.10272451002082        4.19202852900821       2.389067090702125E-002
   3.83822035871742        7.83874118570044        3.94873464641134     
   7.76560849892857        3.96013631763221        3.90259490801330     
   3.84102862423095        3.82298627984047        3.92084116233218     
   1.98907259822534        2.01017105688587        1.96395282205791     
   5.97545688308715        2.02590771715075        1.93169764211286     
   1.97708098190429        5.96098014620430        1.93747970599688     
   5.95121510193860        6.00413490691997        1.91290986827133     
   2.00083645960602        1.97528639102677        5.90722769035458     
   5.96088625383901        2.03392509621439        5.87063251034197     
   2.00082801760356        5.93089670898988        5.91886050710339     
   5.94072958766966        5.97946142066115        5.87510816384940     
   2.25709446525778        1.68724764949793       8.740441543488033E-002
   1.71363108971079        7.89009493937311        2.40076505930681     
  4.598076072838814E-002   2.16904500753384        1.75074374627822     
   5.60970276041111        2.29923493221861       4.449141697543409E-002
   6.19715358605784       0.142780657240033        1.54777531629836     
   3.92577715915531        1.78616217287952        2.35858374229928     
   1.66963363234910        6.20985041064564       6.979981168758780E-002
   2.16724920649599        3.95881626702088        1.64195969846245     
   7.89261223749679        5.78151554021631        2.27437962039637     
   6.16470800184452        5.64990537688763       4.311071735410150E-002
   5.71452590192320        3.99845163437467        2.35719843364837     
   4.02418995416415        6.28305637486999        1.61302247978126     
   1.68171643590308        2.40664518777210        3.91007684993393     
   1.79062525667345        7.88706022585425        5.66273193257685     
  2.588544052167821E-002   2.23698968489680        6.21908438295885     
   6.24528897464243        1.82672969790172        3.87314287889955     
   6.22084357981765        7.91183564122859        6.15875561020311     
   3.94387237912250        1.71469913271991        5.62461490802413     
   2.44186237621334        5.70989250070996        3.95645891808190     
   2.22830897808238        4.00472530789617        6.29272476101737     
  3.897240986479454E-002   5.71139976159536        5.64842674739419     
   5.69392594474367        6.41503320957323        3.89278812084092     
   5.78223392912410        4.00494086541079        5.58560694140797     
   3.98515366296188        6.26366073220418        6.19651815386887     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.969411291422     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.175472422140898       6.853873650750347E-002 -0.131674209414356     
  0.309744650217470      -2.905332218102224E-002 -0.235932980669165     
 -0.147639544501003      -0.194906881736883      -0.235468210772349     
 -0.297165191874596       0.240439885080157       0.220569401471549     
 -0.104646665476996      -6.658651062630559E-002 -0.119047241932476     
 -0.174783529710000      -0.105888527912161       9.759887154984762E-002
 -0.529374164882047      -4.317475111919077E-002  6.095355482808520E-002
  0.457384135034253      -0.217680006811620       0.194937264026148     
 -8.323092025918087E-002 -0.250459309482714       0.823159013624449     
 -0.387996123358051       0.539302711294800       0.605621402566028     
  0.490421151515422      -1.368825984996895E-002   1.13196826364090     
 -2.106786887082545E-003  0.239919612223784       0.866740095794658     
 -0.244310021323490       0.198045851090565       7.741543303741408E-002
 -0.211839774097367      -9.264769964815207E-002 -6.782848323859461E-002
  0.268550673541477       0.247128014213493       7.840746717068504E-002
  0.132052851716954       0.218584596061749      -4.677647941472899E-002
 -0.200916496848416      -0.266117792919865      -7.415281598761926E-002
  0.330563093444013       0.154637268682149      -0.561220929964967     
 -2.571283189757290E-002  0.256565384622794      -0.577148490758692     
 -8.672046237915032E-002  0.129849574308771      -0.127813125158782     
 -2.181345582403502E-002 -0.287142810430197       0.212170764806721     
 -6.894512326915234E-002  9.867685458044299E-002 -0.451774575024564     
 -0.203445212832502       1.872671934592994E-002 -0.394226930521772     
  0.480791738281418       0.574607762746023       1.003261816455822E-002
 -0.146228057131701       6.752430464159805E-002 -0.231507698041203     
  0.288090253864519      -0.281888026937091      -0.329642268335495     
 -0.212325058916926      -7.646112445516988E-002 -0.510540052264376     
 -0.119771460751582      -0.420437372899286       0.103368133693512     
  0.744133728667899      -0.314114818018563      -3.762347844677543E-002
 -0.208362562336536       3.636953323109848E-002 -8.834748936431062E-002
  0.225247498594004      -0.280141752437690       0.315436967241832     
  0.297616205949137      -0.370795240166989      -0.187279167931515     
  9.397868051952066E-002  0.692989886445486       0.347776927029815     
  7.629028928860113E-002  0.415808333951812       1.452647660610413E-003
 -0.410173284367657      -8.935906591035495E-002 -0.382461863684747     
  0.188110260501076      -7.028039266875102E-002 -0.152762360322688     
 -1.106254218556803E-002 -0.313499621036422      -2.378022244324594E-002
  0.319206318600634      -0.344781335068123      -0.450711136309623     
 -0.603651314921012       0.291091299837196       3.485167817316136E-002
 -1.432592972731193E-002 -0.399899561993361       0.261040474488743     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.71082549003033        4.48518745802768       -4.79475641883585     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.1296952816087       -3.38363466809581        6.75138603666078     
**************************************************
     Configuration num.     12
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89272907854761       0.122711840476128      -8.606755078842962E-002
  3.848679037456513E-002   7.89919198932019       1.517104898221876E-002
 -1.598045443783598E-002 -1.641654246421903E-002   7.86546630941456     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138963410998298       0.178302662141824       2.425694691981107E-002
   4.11418973335708       0.183527151724074      -1.862252340209035E-002
  0.216488913820206        4.06060761006607       5.836955810906135E-002
   7.83330849087274        7.81604042969455        3.89075726911333     
   4.10274352475262        4.19243560598952       2.408226885951992E-002
   3.83824169203424        7.83901046766112        3.94895855191593     
   7.76572524501669        3.96078827704215        3.90251548048114     
   3.84099362157268        3.82326494964707        3.92077262768635     
   1.98886213466166        2.01022757978690        1.96403190138628     
   5.97561492662631        2.02618917929916        1.93181247739457     
   1.97701808648918        5.96108192341904        1.93771339858478     
   5.95100350478149        6.00454961141995        1.91289051499011     
   2.00086378909782        1.97545519070079        5.90755987494954     
   5.96121962185315        2.03400610176612        5.87075282396079     
   2.00073370429010        5.93090446487957        5.91885834788949     
   5.94061038867923        5.97960994370364        5.87483780056687     
   2.25727590645341        1.68749660744666       8.717932444815989E-002
   1.71384657102562        7.88994850660735        2.40061432635498     
  4.580374637613715E-002   2.16886584491721        1.75103365711581     
   5.60947630447523        2.29982862198952       4.457487021321346E-002
   6.19716079521706       0.143198017319091        1.54747909275655     
   3.92524073849371        1.78687764821092        2.35822175675717     
   1.66966320042247        6.21000529213644       6.956940810312130E-002
   2.16708287055239        3.95922606588425        1.64196618253031     
   7.89248130897957        5.78189041796479        2.27388125712979     
   6.16437038786499        5.65022115454774       4.275620577563717E-002
   5.71414963771703        3.99827781692582        2.35708797692480     
   4.02427460459516        6.28344232735123        1.61295661473702     
   1.68174436791679        2.40677811089112        3.91023040067013     
   1.79075482484244        7.88719757939083        5.66308722467547     
  2.636846456249105E-002   2.23689569087588        6.21929190413577     
   6.24513704843870        1.82691728196694        3.87302795978942     
   6.22147333155311        7.91225828540141        6.15868035369655     
   3.94389939969975        1.71523445200120        5.62453481061552     
   2.44162001020769        5.71033633935355        3.95626721689276     
   2.22813035083793        4.00506956118175        6.29347816876580     
  3.933860516870013E-002   5.71189847096296        5.64870138481898     
   5.69418980647296        6.41506115254685        3.89200251798517     
   5.78238745365872        4.00588677755349        5.58544606831626     
   3.98555693769899        6.26408643863236        6.19651745726740     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.970342489971     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.174754319936034       6.632216505077451E-002 -0.131675195363988     
  0.311305935444086      -2.842690532609875E-002 -0.232727417175024     
 -0.147917768710091      -0.191918648284448      -0.234448409822291     
 -0.294353717139302       0.240332481448961       0.220784522446060     
 -0.104827500927304      -6.799220473064578E-002 -0.117655226149661     
 -0.177184800531199      -0.105108908238839       9.315506929469815E-002
 -0.531591100351052      -4.327377612997911E-002  5.957553929691143E-002
  0.456328804081387      -0.218603160152177       0.194415500929608     
 -7.961818154470243E-002 -0.247126989160611       0.818618632776957     
 -0.394041997989827       0.538319638797459       0.600121139296624     
  0.489397195930543      -1.365557255579160E-002   1.12456390371031     
  2.252264800654138E-003  0.236919818622264       0.858489067441358     
 -0.242389858529780       0.197961698998731       7.419864197551612E-002
 -0.214704441797205      -8.667413489264909E-002 -6.984350103538904E-002
  0.269634870401586       0.249932998520548       7.994427079993306E-002
  0.136326363734714       0.223175899231077      -4.409337597485108E-002
 -0.203356625968919      -0.264181089149933      -7.262035355642806E-002
  0.327863116758055       0.160000542656144      -0.556404016481631     
 -2.459895656566323E-002  0.257471442885143      -0.576881934842213     
 -8.401067150191742E-002  0.127195087899362      -0.129234308784366     
 -2.169438466839673E-002 -0.288918266815588       0.212276652284516     
 -6.459455026246744E-002  9.481087575875931E-002 -0.447657186545163     
 -0.202529356594279       2.043985332009238E-002 -0.391070041764485     
  0.479915824887585       0.568577712248025       1.081450119290725E-002
 -0.153418483748630       6.679191790907486E-002 -0.229222126897696     
  0.288599362210445      -0.280819775632166      -0.321741791661997     
 -0.209733712084183      -7.024463000831915E-002 -0.510170528068198     
 -0.113979975364967      -0.420232117963243       0.102688225425044     
  0.741773396422355      -0.312996871813008      -3.531007794718764E-002
 -0.207913427268054       3.878087847746297E-002 -8.906045277908389E-002
  0.223072852753727      -0.279058632414268       0.314911459562785     
  0.297287259573798      -0.370213699640209      -0.186296866739743     
  8.910166785018646E-002  0.687265705259222       0.345370046673081     
  7.344612146074579E-002  0.413082595602983       1.480592062271383E-003
 -0.405774401810804      -9.332346027671289E-002 -0.376987352824967     
  0.188716589659708      -7.353625058174294E-002 -0.156440129440062     
 -1.823970263534849E-002 -0.317097220704197      -2.558927360976604E-002
  0.316562162980368      -0.342079869447936      -0.444963765877250     
 -0.602061726296053       0.284751792846900       3.543700070394649E-002
 -1.610749709670901E-002 -0.399540506368766       0.258698626188995     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.73973457189062        4.41811505076475       -4.87041876639809     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.1810609878950       -3.41677740174007        6.78616550928771     
**************************************************
     Configuration num.     13
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89271665707418       0.123174202217013      -8.637575917561295E-002
  3.848648162830862E-002   7.89921041153148       1.536821254119687E-002
 -1.598059218612206E-002 -1.641668397149318E-002   7.86553410814422     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.139085813208628       0.178291199964156       2.410414636575614E-002
   4.11397911473921       0.183799881182077      -1.901715039800549E-002
  0.216531200760275        4.06060446368724       5.852335646833450E-002
   7.83320425322460        7.81642879557051        3.89052412709877     
   4.10277876265111        4.19284142628246       2.425956618324347E-002
   3.83826951630940        7.83928247398373        3.94914453132478     
   7.76583591015639        3.96141741640209        3.90240532768417     
   3.84098111220586        3.82354581701602        3.92066531288812     
   1.98865119608794        2.01027250871080        1.96411368712418     
   5.97578197942395        2.02650451984968        1.93192863547572     
   1.97699411340649        5.96120301206639        1.93796018342387     
   5.95079825500172        6.00494258080260        1.91288943360645     
   2.00088091099788        1.97561921457740        5.90789031421562     
   5.96156737296416        2.03407735268793        5.87083614479891     
   2.00065590614142        5.93091497913279        5.91882280673243     
   5.94051511270889        5.97976965830664        5.87451802963792     
   2.25737298746208        1.68767821699098       8.694578188067879E-002
   1.71409778358267        7.88987099583133        2.40029798851496     
  4.560427129418752E-002   2.16869495515491        1.75123048941675     
   5.60924980138960        2.30036820274716       4.460977882271175E-002
   6.19711596618902       0.143584389565077        1.54719329621411     
   3.92471530604978        1.78768006072931        2.35782489240377     
   1.66960436990600        6.21017136116110       6.928902569145570E-002
   2.16698180681850        3.95974373071613        1.64196843063703     
   7.89233168815552        5.78224715763396        2.27334894220699     
   6.16407587585174        5.65054242912349       4.224275134623597E-002
   5.71374388626082        3.99811894975692        2.35687039076947     
   4.02432590350529        6.28371591960332        1.61284892812206     
   1.68187342836146        2.40689005136821        3.91038261630291     
   1.79090506670230        7.88733164456261        5.66332577658751     
  2.686506395520011E-002   2.23677859894282        6.21947628749778     
   6.24501740756995        1.82697624709412        3.87279905197828     
   6.22210722750150        7.91278752371750        6.15861944242724     
   3.94392547700968        1.71588213669650        5.62438088863417     
   2.44129145257887        5.71073745008622        3.95593399851229     
   2.22799510909107        4.00534792427695        6.29417898090689     
  3.973912972096518E-002   5.71233968281151        5.64891009464755     
   5.69454605316097        6.41501306928210        3.89108293221078     
   5.78241767358996        4.00682876113551        5.58529906889852     
   3.98595512571788        6.26443326747111        6.19656289266867     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.972547210557     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.175821807202850       6.592891996329718E-002 -0.130214169321030     
  0.314677960785096      -2.774110865104949E-002 -0.230352873678627     
 -0.151082801946506      -0.190077226806412      -0.234656775263962     
 -0.293302207762618       0.240924749260933       0.219824451858982     
 -0.103602166440657      -6.916862021063352E-002 -0.118466964106601     
 -0.175964593027600      -0.101516738961966       9.058076066731643E-002
 -0.533085634521581      -4.269578712517943E-002  5.900297046290897E-002
  0.456540088257612      -0.222395055907545       0.195190826726685     
 -7.844222860227089E-002 -0.245419186653779       0.815987838779404     
 -0.399653013531362       0.535692344045657       0.593210467193087     
  0.486277057352253      -1.288366878802029E-002   1.11461658397864     
  2.094155657681345E-003  0.235589894131203       0.848374116436014     
 -0.239384998109213       0.198538015394517       7.220458624485770E-002
 -0.217464710649434      -8.013299066010245E-002 -7.132089472421592E-002
  0.272771719342016       0.254077537849284       8.268197321270213E-002
  0.140386905543312       0.227976449512182      -4.133104948244722E-002
 -0.204289170507871      -0.263192465467527      -7.010716200470569E-002
  0.326178551382760       0.154912281812406      -0.553505065192655     
 -2.039595842490918E-002  0.258472343964581      -0.575602478209339     
 -8.176378791642680E-002  0.126023959542842      -0.129535203147760     
 -2.022629448339254E-002 -0.285013395428957       0.211433438111965     
 -6.196400052719159E-002  8.952634085621511E-002 -0.443385127017512     
 -0.198630460939260       1.938926352775259E-002 -0.379583521056175     
  0.477897008032968       0.570811497237308       1.199205802105288E-002
 -0.147071348052161       6.755398707770795E-002 -0.228801012256744     
  0.290329602637651      -0.281100749704185      -0.314346293861504     
 -0.207389160721581      -6.939160300445460E-002 -0.506949834472426     
 -0.120676947878514      -0.418586711322410       0.104376369387316     
  0.738521068526340      -0.311432090469456      -3.492915580380110E-002
 -0.207157465514881       3.651170654970125E-002 -8.966621156921110E-002
  0.218276695977337      -0.277135086316322       0.314877008226163     
  0.297145393832928      -0.367981677575283      -0.183879287956904     
  8.591490696974675E-002  0.683860706265897       0.342237186788108     
  7.363824849733021E-002  0.409561996573122       1.692025002402545E-003
 -0.404273420788439      -9.359352932980682E-002 -0.375460855269453     
  0.188197436752681      -7.063227522615066E-002 -0.160443915625548     
 -2.037929319335784E-002 -0.319197258990028      -2.766594491054007E-002
  0.312119872351025      -0.337249832187639      -0.436994444500921     
 -0.598442992944819       0.275114398365696       3.328980657979975E-002
 -2.403017392904109E-002 -0.398377264069856       0.253510308860092     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.74210920762711        4.42250405410344       -4.94843896356193     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.2398335693144       -3.43585823464269        6.79114244660873     
**************************************************
     Configuration num.     14
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89272581411947       0.123604148620130      -8.667946763808208E-002
  3.848622270432869E-002   7.89923687611768       1.556012930473742E-002
 -1.598070524056327E-002 -1.641680011106040E-002   7.86558975273881     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.139194536734112       0.178287534287221       2.392605845436242E-002
   4.11376972936851       0.184071274273446      -1.944493599247127E-002
  0.216556838283216        4.06062700867071       5.865280352598182E-002
   7.83312432133727        7.81681047225512        3.89029072829587     
   4.10281584102288        4.19323183948560       2.443410942138145E-002
   3.83829867473857        7.83953903759134        3.94930924515612     
   7.76596711835997        3.96201718513034        3.90229337301671     
   3.84100141507018        3.82381694176028        3.92054949253457     
   1.98843289378786        2.01031254150697        1.96423042108673     
   5.97593845262871        2.02679343405926        1.93203970149568     
   1.97699953390949        5.96132795966760        1.93825309375276     
   5.95058483656372        6.00531308419211        1.91291343188052     
   2.00089898668036        1.97577102829826        5.90822798258792     
   5.96194730848317        2.03413610593691        5.87092166231740     
   2.00058481488188        5.93093658498150        5.91879610301515     
   5.94044596142321        5.97993163516894        5.87418422822004     
   2.25741033488255        1.68780120965043       8.670199033209341E-002
   1.71440351693540        7.88980670119735        2.39991831855247     
  4.538537459156507E-002   2.16852708516814        1.75130220066397     
   5.60896222863173        2.30088184565549       4.465186151493001E-002
   6.19710268163274       0.143906607113932        1.54700647713459     
   3.92423879177869        1.78848056056380        2.35731624806059     
   1.66954883026200        6.21033718844549       6.895827271464672E-002
   2.16695899595922        3.96036214442044        1.64198575277092     
   7.89210436787481        5.78256677682810        2.27275535571986     
   6.16377999008256        5.65076991034510       4.170324135553714E-002
   5.71335371709088        3.99794494462854        2.35660730822422     
   4.02437586275244        6.28390363754700        1.61271878783575     
   1.68212281502979        2.40699993321064        3.91054968297720     
   1.79107086627191        7.88747762558048        5.66352473318978     
  2.745303660793572E-002   2.23662376849169        6.21973175769195     
   6.24493775336877        1.82696839486888        3.87246459592917     
   6.22271205069519        7.91337187204812        6.15857359586292     
   3.94396302614333        1.71656052859495        5.62426856505430     
   2.44092663200620        5.71115124204062        3.95552400059513     
   2.22789958532008        4.00560298088238        6.29483797640777     
  4.017519925714538E-002   5.71279847009532        5.64915183383344     
   5.69494942497223        6.41491326758039        3.89004742508470     
   5.78234680281352        4.00777420622420        5.58513377962494     
   3.98634600578306        6.26473076289915        6.19662898231811     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.975794540005     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.174138415909622       6.361421702608316E-002 -0.127908712107919     
  0.316363059038461      -2.775521798938884E-002 -0.226418705622374     
 -0.150128736563383      -0.187568287978362      -0.232636744673015     
 -0.290921755596235       0.240027381273410       0.218285302091138     
 -0.103335946960929      -6.990165300053484E-002 -0.117747612571902     
 -0.177045142616752      -9.877273245344050E-002  8.752417613794379E-002
 -0.534163425963055      -4.204833239285694E-002  5.738896874912325E-002
  0.455112070191730      -0.224251660252814       0.194616031172466     
 -7.554996519637026E-002 -0.242747118900292       0.810720624523574     
 -0.402819600642169       0.534775303233001       0.587696516053058     
  0.483284331210049      -1.398891648119397E-002   1.10449739333434     
  7.301549171896088E-003  0.234245059728028       0.837120510078581     
 -0.236533096357328       0.198901088986205       6.765508094367902E-002
 -0.221293955889798      -7.348636331745387E-002 -7.362333627830463E-002
  0.274890779561397       0.256575467995463       8.435739519105105E-002
  0.144028626100281       0.231937342235548      -3.827350749439588E-002
 -0.204935059894587      -0.261416551691343      -7.037786403716023E-002
  0.323117129419220       0.155329748990212      -0.549364130091482     
 -1.810245418651692E-002  0.259497178611932      -0.572845116508676     
 -7.843987853204397E-002  0.124217965649631      -0.128500709922605     
 -2.051174304936485E-002 -0.284764911433404       0.209811680359655     
 -5.843354642611213E-002  8.550045877501275E-002 -0.437623084715519     
 -0.197438016866652       1.959589696613773E-002 -0.372169000843948     
  0.475419220568161       0.566935161151451       1.297493214233304E-002
 -0.148973461430544       6.692107772855319E-002 -0.226655448110952     
  0.291488138419574      -0.278978967914634      -0.305834406422698     
 -0.204832769770975      -6.471369763328588E-002 -0.505489908883577     
 -0.117655667976124      -0.416126712341733       0.105063462823877     
  0.734407872184223      -0.310772801123839      -3.163581234098407E-002
 -0.206308180942030       3.907221286300085E-002 -9.044999729928195E-002
  0.215298889988968      -0.275130452394802       0.313106055834632     
  0.297042007527623      -0.366018345207874      -0.181473503456191     
  8.288572059352162E-002  0.676885924082522       0.338870933066830     
  7.035931655367088E-002  0.406195981211747       8.134833181693609E-004
 -0.400454213124186      -9.584271312390504E-002 -0.370880081032879     
  0.187383709766441      -7.320007396344466E-002 -0.163764852463027     
 -2.726573990255171E-002 -0.322320241052785      -3.086696692446634E-002
  0.308535340000638      -0.333583605294113      -0.428736265182467     
 -0.593926724501668       0.268314294990775       3.210025730078447E-002
 -2.669671246234808E-002 -0.396920552136661       0.248967230267085     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.75247154382356        4.34019353353093       -5.07435132785464     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.3002387285366       -3.45254754128778        6.80023963346779     
**************************************************
     Configuration num.     15
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89273755684012       0.124005510103217      -8.698888565873578E-002
  3.848590501095946E-002   7.89923957623769       1.572379583750946E-002
 -1.598080783800887E-002 -1.641690550827448E-002   7.86564025047413     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.139316941537018       0.178288521438299       2.376010234663634E-002
   4.11355000336045       0.184307104264690      -1.988571384800193E-002
  0.216571957787153        4.06063081617666       5.874485138028648E-002
   7.83303621247724        7.81713746636974        3.89003249749302     
   4.10288076829323        4.19358632567436       2.460849875120101E-002
   3.83831804434335        7.83976588205782        3.94944371758873     
   7.76606421712841        3.96257715776034        3.90215490177264     
   3.84103193543905        3.82407674019153        3.92043860270946     
   1.98819820389400        2.01034337812435        1.96437501347241     
   5.97608995961069        2.02710040160023        1.93217889927178     
   1.97700640249097        5.96141427823554        1.93856799029517     
   5.95035407080378        6.00568085294824        1.91291905216071     
   2.00090903333644        1.97592125635863        5.90855295999896     
   5.96231609848993        2.03417654929319        5.87098022369016     
   2.00051083013057        5.93097234090711        5.91874212298131     
   5.94042162615423        5.98007896854089        5.87380191374881     
   2.25743112818449        1.68778739366503       8.638881166110787E-002
   1.71472496000517        7.88971427646353        2.39941494489556     
  4.515691666909399E-002   2.16839458330649        1.75123954908597     
   5.60867172087975        2.30141520472598       4.466809267798327E-002
   6.19703863393386       0.144113724113933        1.54681510933633     
   3.92382384835492        1.78932676116550        2.35674639643099     
   1.66940206916077        6.21047762798180       6.858437769763787E-002
   2.16705922424172        3.96109073824754        1.64200080097560     
   7.89184697541826        5.78288580998029        2.27205784709192     
   6.16355247441442        5.65092608997426       4.111952283988134E-002
   5.71295877208227        3.99769616867747        2.35628767401151     
   4.02446353630581        6.28402104611858        1.61259609281308     
   1.68244449819550        2.40706721767258        3.91067554211706     
   1.79119430518550        7.88756652641927        5.66370479963692     
  2.807588766123477E-002   2.23641454242734        6.22001432960587     
   6.24491453354003        1.82688030508661        3.87207415674532     
   6.22335547582241        7.91400418125862        6.15847427017524     
   3.94401971861918        1.71724639858575        5.62413384481074     
   2.44048857907546        5.71158142014459        3.95504823009292     
   2.22789260818299        4.00586816563627        6.29545294956800     
  4.060961231328045E-002   5.71318541879375        5.64944348740842     
   5.69542141722279        6.41477491240976        3.88890518550022     
   5.78217078815620        4.00867320614000        5.58489918072524     
   3.98668904832009        6.26493653644333        6.19668038311407     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.980110224504     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.173096040918061       6.098151136063733E-002 -0.126429803938207     
  0.318205584988113      -2.633607110785812E-002 -0.222720403026865     
 -0.149028015320825      -0.183625090561314      -0.230578929587001     
 -0.287224390627130       0.239752877522362       0.216213034330336     
 -0.104806931680831      -7.102826549160357E-002 -0.118684949917610     
 -0.177742105255392      -9.675726580678271E-002  8.377211282038029E-002
 -0.533559507193241      -4.190859212609965E-002  5.614846760046598E-002
  0.453120090785925      -0.225653242756934       0.194158121850841     
 -7.230811663039224E-002 -0.239684657298374       0.804786358863878     
 -0.408277698422231       0.531221937288098       0.580118069785034     
  0.480924573526703      -1.356982266719755E-002   1.09405592679940     
  1.028712796843093E-002  0.230621014723189       0.827769712273567     
 -0.232905299759735       0.199466567966074       6.531113403196824E-002
 -0.224483823065791      -6.686426282183960E-002 -7.487582847048460E-002
  0.277895320785790       0.257971520667613       8.757536046336699E-002
  0.146148211403927       0.236068976046449      -3.417205473386545E-002
 -0.206520278781263      -0.258065344706593      -6.625244247652927E-002
  0.320384204687751       0.158058743772393      -0.544025810144639     
 -1.384971604914139E-002  0.260224173388800      -0.569364773453203     
 -7.594510517317898E-002  0.121394262912764      -0.128258620852395     
 -2.016825427838187E-002 -0.286035722697620       0.209575870454485     
 -5.734257518134369E-002  8.022068134591825E-002 -0.432147607877143     
 -0.194844040206072       1.986502512916331E-002 -0.366943344282204     
  0.471535926393134       0.558811422900056       1.444216139305633E-002
 -0.153528388779475       6.505610886154309E-002 -0.223000225009825     
  0.291289671435158      -0.276938717161664      -0.293712263228039     
 -0.201485370541237      -5.567394123629537E-002 -0.504220176836685     
 -0.113414119388839      -0.413559084944763       0.104742412947754     
  0.729982119788687      -0.309334660862543      -3.036109379414247E-002
 -0.204439347060480       4.088915954044975E-002 -9.231048556109007E-002
  0.210958362153696      -0.272490423464027       0.311271352083921     
  0.296600977009744      -0.363592556840188      -0.178192634594799     
  7.871691257310670E-002  0.670121712042932       0.335529175872330     
  6.791324147396002E-002  0.402616270386129       2.313748091347009E-004
 -0.395920538683469      -9.836208616556370E-002 -0.364364845048029     
  0.185375478533658      -7.493312189406855E-002 -0.167449018411872     
 -3.280620266922959E-002 -0.324753489795694      -3.518117858808076E-002
  0.304056815080086      -0.330248317243024      -0.423099782722188     
 -0.588628908756243       0.260951213780643       3.106914960313292E-002
 -2.965756675382500E-002 -0.394586547566744       0.244183861807564     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.78698615909903        4.24240081115907       -5.16989676416913     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.3625636226287       -3.48445700336533        6.82894989239422     
**************************************************
     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
--------------------------------------------------
  2.020337193276317E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88896577510708       0.150417898169661      -8.533669079604470E-002
  3.850474837000437E-002   7.90672057048519       2.444727352680426E-002
 -1.599076556222885E-002 -1.642713496757984E-002   7.87054137173011     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.137282398203933       0.173931519788668       3.920924486509465E-003
   4.10090700761121       0.183134694168296        7.82251681880285     
  0.219227554971695        4.06604581354191       4.883753802307092E-002
   7.82251018455686        7.84843182727814        3.88516101635201     
   4.09726645925185        4.22084166825679       3.794694904262585E-002
   3.81945763868776        7.87300367135946        3.96885096364133     
   7.75904015691718        4.00691681450331        3.91374867044916     
   3.87254073793707        3.83778079603642        3.93059063999419     
   1.97083999456686        1.99743863854634        2.01448167305861     
   5.91616435564188        2.09458925372087        1.96427999722382     
   2.01991150524688        5.97748069827660        2.03474048720369     
   5.94974706513324        6.04218897215407        1.95629183489754     
   1.99890066036660        2.02522192049686        5.95898922758925     
   5.94640288813119        2.08333589696776        5.88892227134467     
   2.01373114404337        5.95222333809085        5.93961369710352     
   5.95568520276615        6.02762230275159        5.87056020913211     
   2.20201323519189        1.63480837110438      -9.643532794970759E-003
   1.80952427382785        7.87745441203175        2.25964849002473     
  0.127373569938258        2.28212766618579        1.64098879497537     
   5.57923094134114        2.32716066697957       3.196209150382147E-002
   6.14990879778142       0.163987275818026        1.59976085327464     
   3.88468646766209        1.77866554638129        2.23112290064493     
   1.65410946850037        6.19956595624683       7.393654979640192E-002
   2.30311150557546        4.10564923679049        1.72150831355300     
   7.88300855186180        5.82979138304444        2.21109883460323     
   6.21229464038280        5.63463019502305       4.279165815908882E-002
   5.69983892321028        3.99772582263699        2.24965994961171     
   4.04263394554287        6.23252349363132        1.66862749270302     
   1.80469098273169        2.32279817054915        3.98550244331584     
   1.77398964241369        7.88193921622845        5.58763408001750     
  5.964012850930490E-002   2.18545153480306        6.28897552997524     
   6.34779580173982        1.78472339796001        3.83499521777597     
   6.14637240459784       0.114062655632410        6.18383624592384     
   3.95608935878666        1.81779503055422        5.57037858478679     
   2.29255309843938        5.72842371111873        3.90186699383622     
   2.26237444716840        4.02301278837816        6.20368741119960     
  4.971349247233393E-002   5.61059662249943        5.59499780331799     
   5.73467756690323        6.34689576244641        3.84657426068921     
   5.65164543306283        4.02608999753073        5.50761131749207     
   3.93569532733025        6.24743319174212        6.20922392784960     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.089338763137     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.132412834899356       7.137427094481913E-002  0.382323952423210     
  0.192823862645024      -1.985453900653803E-002  0.458134451830790     
  0.139625246216140       0.172925699171177       0.180483155312646     
  0.254204380242274      -0.156186698838846      -0.149597298896637     
  3.715556011727204E-002  1.087252324083769E-002 -1.978848471986392E-002
 -0.107944132194636      -3.923022491423991E-002 -0.257936203461552     
  3.741481357507019E-002 -0.325638483315285      -0.382613837285696     
 -0.388485888911553       0.103524302444695      -0.165976904255038     
  0.489240886665005       0.165783505994066      -0.288074317019663     
  0.215425343451219      -0.379572023759503      -0.526703306213169     
 -9.830462226973617E-002 -8.692118781137392E-002 -0.762557356889101     
  0.208537232958487      -5.908933478316191E-002 -0.340008456743027     
  5.122529182321572E-002 -0.198435151805998      -0.569257691537951     
 -8.665201641144452E-002 -8.069194525358347E-003 -9.256484501883701E-002
 -0.184859778629759       5.751901298415601E-003 -0.168289700910357     
 -0.164841014030731      -0.189681756171805       0.169361056784915     
  0.296858859782886       0.170613152579382       4.641539240719972E-002
 -0.344062560145893       6.241698302921660E-002  0.431045839970303     
 -0.496145719653984      -0.216145415657501       0.300561191717977     
 -5.294633792225938E-002  5.787530930737605E-002 -9.346450460817432E-002
  0.247666745282488      -0.112516812381218      -9.344186926518860E-002
  0.188562827790179       1.656544721411291E-002  0.367733605785653     
  5.423290936742269E-002 -2.878743641702243E-002 -6.903360293710571E-002
 -4.944759233431164E-002 -0.597568495592106      -0.223123284504937     
  7.887347424079025E-002 -5.100259898523200E-002  0.272580674501990     
 -0.268264897268494       0.187326655043784      -0.241522414072662     
 -6.055392375877035E-002  0.117612481063749       0.310445441743855     
 -0.184648788722185       0.244832959631153      -0.125984285885729     
 -0.395199193066230       0.193184788554675      -1.972329576723379E-002
 -7.472658006166405E-002  8.692900921118382E-002  0.185599020930928     
 -0.194765666635955       0.196355606928302      -0.241885982488665     
 -0.217600572091381       0.386053059331109       0.237472301916283     
  8.779327595596012E-002 -0.119206637765082      -0.131564210605872     
 -0.127343420725464      -0.262002368683739       0.142912966955692     
  0.428561134462412      -2.316416426963407E-002  0.365735606658168     
  1.228735875098542E-003 -0.100085932682081       0.227497403477436     
 -0.136248191275817       0.316555471365254       0.343781214360891     
 -0.172468803830624       0.315310591487042       0.282650445065954     
  0.455975955632015       6.107663952101335E-003  0.295893453908736     
  0.468303240319702       6.649302374182620E-002 -2.443552148249011E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.01323469984318        4.59138251547348       -8.11902685160901     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.4514593144822      -0.258727472074419        8.75758568019038     
**************************************************
     Configuration num.     17
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.843724705072656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88839649277259       0.151657962116258      -8.329449588904771E-002
  3.851426433926099E-002   7.90849132903720       2.401120804628876E-002
 -1.599000869715848E-002 -1.642635744870708E-002   7.87016884813107     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.136349430466102       0.173966732944426       4.849362831521457E-003
   4.10131239501823       0.184122249781219        7.82118639515208     
  0.220684528775771        4.06837663214223       4.635748709727553E-002
   7.82127880789410        7.85020471872952        3.88515461303699     
   4.09566700162419        4.22237126322487       3.767032973626280E-002
   3.81481866257790        7.87711451965013        3.97005463567669     
   7.75847005705655        4.00959370020107        3.91454845899725     
   3.87511472052186        3.83913986675380        3.93167751632695     
   1.97387706294096        1.99653230591116        2.01110496079857     
   5.91041348338351        2.09670279025616        1.95771801997695     
   2.02426946043033        5.97632089271817        2.03593514128693     
   5.95326207806497        6.04263226983641        1.95375640701523     
   2.00061626685675        2.02995412671462        5.95881011121989     
   5.93994853361870        2.09610012045795        5.89168379187407     
   2.01126258750026        5.95510265276438        5.93894959003203     
   5.95931694689990        6.03056185809899        5.87529001738669     
   2.19274406078395        1.61874908802376        7.83983270226940     
   1.80742280705625        7.86144620572149        2.26131829316792     
  0.147538557561495        2.28624463427632        1.65038144584757     
   5.57372516212400        2.31869316732415       3.127162367174344E-002
   6.14874171131579       0.182916792710174        1.60513079575017     
   3.88104598534559        1.76492152849993        2.23049524379794     
   1.65594145476182        6.19854848636846       8.239035947153685E-002
   2.31062733154716        4.10078117927899        1.72966871608429     
   7.89238440402526        5.83079010330874        2.21473670377770     
   6.20552121744694        5.65131142210691       4.787240600691109E-002
   5.70220242624840        4.00205571658172        2.26011747434607     
   4.05367893035236        6.24052788199877        1.67824775700201     
   1.79089803543552        2.31928351695668        4.00407376517470     
   1.77910070888906        7.87718692855750        5.57987733229144     
  4.755922001377536E-002   2.19312070748808        6.27858664792674     
   6.35899109828246        1.80197628696685        3.83432317002035     
   6.13292043504565       0.110541990349832        6.18173186264040     
   3.95260624018000        1.80786361785446        5.56279015339993     
   2.28292154506205        5.73392960920864        3.91737044354448     
   2.26062346206393        4.02965489781659        6.19196688990917     
  5.333630208248705E-002   5.60527555540794        5.59339307834839     
   5.72220202176026        6.36001439854460        3.86251159232911     
   5.65839947081933        4.00435192692299        5.49708430513401     
   3.93347043179544        6.25790851670676        6.20715992970346     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.074705150393     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.169475516414546       9.389822026269362E-002  0.336905018136096     
  0.230072233458262      -7.873982018146175E-002  0.436541567293164     
  0.131222126656490       0.169769915880118       0.208352632498234     
  0.206415673005411      -7.795732733797205E-002 -0.131097341543710     
  1.260305703588808E-002  7.305439295401105E-002  1.287321856453109E-002
 -6.827183936707928E-002 -0.111952190560076      -0.242083987693932     
  6.479736578703837E-002 -0.421575648112856      -0.390290817306093     
 -0.453758476175589       0.119186110403697      -0.175280781648658     
  0.558831326434654       0.127327885324149      -0.153399215642416     
  0.297506323129410      -0.345942284115924      -0.284759789228532     
 -8.356710023756107E-002 -0.132955259266499      -0.606524732898252     
  0.199418858283800       4.408113408551393E-002 -7.537956539857797E-002
 -5.426498454550330E-002 -0.246072972374822      -0.695802150573392     
 -1.381199089004992E-002 -0.315642739437776      -0.173827160259379     
 -0.123911296330088       3.422900227019684E-002 -0.198488657595560     
 -0.232615448593350      -0.163808217062480       0.104225142690125     
  0.219101764571088       0.188309727351799       0.129501862605748     
 -0.354288468059056       0.274934090781437       0.361558660967929     
 -0.681555967927292      -0.184071731377363       0.125484236763439     
 -5.956124566963947E-002  0.199216169595618      -0.124911573318932     
  0.335106791408719      -0.233801349525625      -0.130466012009251     
  0.165256896451896       0.101520236504002       0.351722550344972     
  4.776496464524189E-002 -5.302350544886574E-002 -0.183343283122641     
  1.401074150661200E-003 -0.530003326461488      -0.269190419415526     
 -7.384908810888770E-002 -4.149010229093205E-002  0.216829571089345     
 -0.176074989087285       5.978551085691293E-002 -0.389108745383146     
 -9.656312628541487E-002  4.332759173744706E-002  0.181757391154544     
 -0.305473608924032       0.171004225398716      -0.180995498132290     
 -0.279414563902326       0.169197076773542      -0.100536410081706     
 -0.170866535536883       0.136089126582860       0.266304355377542     
 -5.286560823614613E-002  0.155554245090318      -9.108530652562753E-002
 -0.249967503781940       0.292138150320077       0.197848864634408     
  0.208814660052025       5.690933528864932E-002 -6.552811398077882E-002
 -0.102518126101745      -0.132508469422361       0.189115916322990     
  0.483984136537060      -9.796192208228469E-002  0.176275604314014     
  6.428168538951194E-002 -0.138012684677516       0.353675899814769     
 -0.198428706548412       0.375699753618549       0.448109840150226     
 -3.513991400320869E-002  0.206233448088885       0.151093369227571     
  0.370569241583453       0.278406972642858       0.399029545789799     
  0.454269855011821      -6.576615702301666E-002  3.090135402656956E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.39047733076023        6.19833551227910       -8.87402883149120     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.2191770263647       0.353081655006817        8.49355624725265     
**************************************************
     Configuration num.     18
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.843724705072656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88761691030002       0.151662379473844      -8.098441481686341E-002
  3.852602080376542E-002   7.91022466878961       2.237657794188281E-002
 -1.598775799308805E-002 -1.642404532561430E-002   7.86906106756492     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.135535924343471       0.174434623746441       6.593382761055647E-003
   4.10147538539343       0.184412104554697        7.82040508979439     
  0.222575053236306        4.07043365955634       4.389990055739931E-002
   7.82043136182096        7.85051035555902        3.88322374641633     
   4.09426688547151        4.22317536124334       3.675578631731938E-002
   3.81044204476762        7.88074070825297        3.96957655961366     
   7.75810649977756        4.01064411445835        3.91457965992406     
   3.87704480469545        3.84019110003527        3.93182611671366     
   1.97828924118905        1.99578688898992        2.00525328181148     
   5.90682680664301        2.09558854625281        1.94946111372863     
   2.02817440935012        5.97415375183889        2.03347681875257     
   5.95693446533188        6.04180486051611        1.94960740267817     
   2.00153380442565        2.03316883376914        5.95373488436954     
   5.93313065581909        2.10673088763530        5.89203008027138     
   2.00845453052448        5.95739397577384        5.93617841111068     
   5.96156772017674        6.03070605898483        5.87970902419214     
   2.20308659129530        1.62146735556706        7.81922244660187     
   1.80160264876871        7.84783700422749        2.26772593752776     
  0.163577684001564        2.28638418930411        1.66173555939021     
   5.56734460979269        2.31093717548260       2.938791989625407E-002
   6.15180267345788       0.200047175550726        1.60896322859195     
   3.87593414214122        1.75222562190689        2.23508433364386     
   1.65889731762965        6.19619382125142       8.534874825189893E-002
   2.31846457144582        4.09105582880079        1.73414480224711     
   7.89839447981313        5.83083781648137        2.22051586754401     
   6.19599024572141        5.66985603884331       4.737502890163347E-002
   5.70294058383837        4.00273478340673        2.27299989936375     
   4.06066478719630        6.25084678642671        1.68397846388243     
   1.77207203488621        2.31806066789741        4.02253243728343     
   1.78208889489833        7.87218948432483        5.57407794081096     
  3.291938307825196E-002   2.20409781012929        6.26699583822207     
   6.36790031649373        1.82171826812999        3.83596928830498     
   6.12179246221918       0.111077148740912        6.17821784650841     
   3.94909720145421        1.79641955248460        5.55598259615633     
   2.27866245120246        5.73569518433338        3.93446157644675     
   2.26082893307943        4.03599485970486        6.18361395586529     
  5.846751257671523E-002   5.60567156250767        5.59751447260077     
   5.70923649725365        6.37487574557541        3.87796774254299     
   5.67215013531550        3.98510744813917        5.49125629166057     
   3.93649674593409        6.26630820608647        6.20305445622557     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.052560684424     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.204508375179257       0.106586707501210       0.258770854021071     
  0.274900751606950      -0.148529931801380       0.388342423424297     
  0.106312728681869       0.165543370105717       0.199601599662429     
  0.125969280645937       1.471314686109884E-002 -8.543059983985694E-002
 -8.340418454421739E-003  0.125902290718118       1.704357697739679E-002
 -2.623995587744453E-002 -0.198874592558831      -0.214128769768874     
  6.740797967391088E-002 -0.486229587596349      -0.372159526209948     
 -0.476137070759443       0.122964520596985      -0.166200224844207     
  0.592523161118541       8.609664067613497E-002 -1.779809129176041E-002
  0.358023234851282      -0.256615160999631      -1.728165242401841E-002
 -5.808642938347604E-002 -0.171399286694723      -0.417704835887709     
  0.146909979821401       0.137351765829061       0.165946280271129     
 -0.159594484518645      -0.278410658194471      -0.749178337433732     
  6.693044712761928E-002 -0.622096466601261      -0.234208503695900     
 -2.961101063064093E-002  5.782150463973234E-002 -0.210783812237217     
 -0.271223293197642      -8.358570421595760E-002  3.130451872966961E-002
  0.111480919640612       0.195430924119448       0.269415180602726     
 -0.342863318151635       0.471669415012548       0.259695492662412     
 -0.824028365905088      -0.138314480926956      -5.541381379108091E-002
 -6.142603348505402E-002  0.319600919505775      -0.140398083578272     
  0.394407968267664      -0.331120775902639      -0.159503269727608     
  0.174031592122956       0.166078238450577       0.314905541595484     
  3.231750318445358E-002 -5.682470605882083E-002 -0.255934378276839     
  1.890669071225189E-002 -0.446990343708895      -0.286711801033591     
 -0.194212054559069      -4.846800179483713E-002  0.142191804212422     
 -5.466927857817652E-002 -8.080141474618915E-002 -0.479186642791753     
 -0.130600039288584      -1.967260574252320E-002  3.849017007701401E-002
 -0.363625084752117       9.516323602697112E-002 -0.218637694250356     
 -0.140297719183150       0.139877986046528      -0.251286127143449     
 -0.239203140537739       0.181878744723630       0.334713254894499     
  9.703104823902560E-002  0.106997955817615       7.100843574506346E-002
 -0.280376620097574       0.162294922744374       0.131792875219361     
  0.316287426611849       0.186942096944255       1.040131304894562E-002
 -5.840496922686678E-002  9.952824787151683E-003  0.211556348671968     
  0.506273588839582      -0.157015248879424      -2.788473510507365E-002
  0.110610651018814      -0.171003834330984       0.452718572383408     
 -0.292471362889994       0.390733218036135       0.491385402630224     
  0.105089853454087       8.312436055781479E-002  3.726131623090738E-002
  0.227701065058353       0.539471173665559       0.450944254259717     
  0.394352327340310      -0.177689925832517       8.324526118776633E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.16619047546023        7.71393990787686       -9.03630657537551     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.0375198600830       0.669107257659064        8.02171671499917     
**************************************************
     Configuration num.     19
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.843724705072656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88686128913813       0.150735567407209      -7.886109741054340E-002
  3.853736406447138E-002   7.91204612110014       2.115888202154426E-002
 -1.598648343369410E-002 -1.642273598500068E-002   7.86843373847412     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.134560611789505       0.174898590465327       9.235928496009339E-003
   4.10167487028500       0.183608780485039        7.82101498024061     
  0.225019365365174        4.07296385197452       4.193701736659620E-002
   7.81973433599619        7.85025018587817        3.88144856634402     
   4.09330101092897        4.22360082890843       3.601516550067082E-002
   3.80641944401550        7.88355158807507        3.96938867840873     
   7.75845644379243        4.01022005868640        3.91471667086543     
   3.87810262177510        3.84141631258426        3.93216234052138     
   1.98398928483293        1.99503121795254        1.99879854307875     
   5.90411137292905        2.09348705473624        1.94199688729945     
   2.03095229997653        5.97116647483749        2.02966314069736     
   5.96138703249484        6.03988374870603        1.94699528818947     
   2.00217218350972        2.03559674602386        5.94631445001627     
   5.92647818026358        2.11432822912105        5.89139812822190     
   2.00505122468414        5.95966152029424        5.93324024545503     
   5.96271086336633        6.02932774721068        5.88510304743906     
   2.21525843699003        1.62569326293310        7.80182380635761     
   1.78993703634933        7.83873749110950        2.28066292051049     
  0.172915011732144        2.28236080982432        1.67364649231934     
   5.56082660355370        2.30708161437793       2.718335870332145E-002
   6.16030133960897       0.211587002135324        1.60998765145738     
   3.86892539851341        1.74029335784523        2.24434875027106     
   1.66287343090052        6.19344851720144       8.404876597897744E-002
   2.32591153913859        4.07900031190810        1.73659858465920     
   7.89951337816742        5.82943710910062        2.22954562095385     
   6.18509984154222        5.68764039850394       4.225158843931567E-002
   5.70109299879441        3.99967902220005        2.28756678263447     
   4.06361003337530        6.26197467207856        1.68481302024770     
   1.74989699610458        2.31817408848642        4.04021724657356     
   1.78183328824618        7.86676386062256        5.57391793585200     
  1.658979564480232E-002   2.21668435694545        6.25784335768639     
   6.37298079403102        1.84191096491276        3.83982242753298     
   6.11546330171005       0.117212314591673        6.17484126935124     
   3.94590203445056        1.78585850747387        5.55291104374581     
   2.27957775499448        5.73289621482769        3.95204782380405     
   2.26394703664844        4.04032226040774        6.18257285624884     
  6.312585866432310E-002   5.61349840240737        5.60959764326473     
   5.69780786076407        6.38797182450968        3.89339436316008     
   5.68963156480264        3.97209949493865        5.49263496729079     
   3.94315295233223        6.27184670135916        6.20120712691794     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.036098178054     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.222531825446007       0.116274774799703       0.170168167539985     
  0.319583110495026      -0.209961861840940       0.323882607247999     
  6.941081353228533E-002  0.147136420318785       0.174812183548539     
  3.322245520285824E-002  0.113501151877059      -2.633103949343182E-002
 -2.617417782263202E-002  0.177552803061418       6.690773090153818E-003
  8.567347664122853E-003 -0.290869011443759      -0.178529488616679     
  4.434099216750848E-002 -0.509007888889393      -0.318095619424820     
 -0.456450787849577       0.120242482213320      -0.130966506592881     
  0.523992734660622       5.452440172363079E-002  8.747532409348384E-002
  0.419255134573620      -0.170951571549016       0.217462061261930     
 -2.337414084536482E-002 -0.174060438893482      -0.240399829429888     
  3.516208261799190E-002  0.218223588789842       0.325559336689611     
 -0.262682912795926      -0.304898675310274      -0.706520238310913     
  0.156035426678954      -0.864802786611422      -0.268959677831290     
  8.469058863144506E-002  6.521430765296632E-002 -0.187912942161599     
 -0.292412061353691       3.464378629665810E-002 -3.154513027008397E-002
 -5.156579600054557E-004  0.186785051488461       0.396011966569311     
 -0.293353907036580       0.585544560750326       0.139816653073790     
 -0.880264114633457      -7.392859975326778E-002 -0.216104252254508     
 -6.320009397679602E-002  0.391242387910122      -0.159694586476228     
  0.401462292220860      -0.386062582769314      -0.161209963788960     
  0.230746736814731       0.201909257113324       0.268193813522754     
  6.566616542283869E-003 -4.365984438345677E-002 -0.313601819881890     
  1.029364679965035E-002 -0.353759271999589      -0.275872569145009     
 -0.268046842715456      -7.168726395756116E-002  6.057745300051161E-002
  7.796443666803735E-002 -0.207433131094970      -0.479547818059398     
 -0.157931042346320      -2.812384133442416E-002 -9.757609415191351E-002
 -0.341950837715221       3.057821365442997E-002 -0.214421722357781     
  1.015261932625699E-002  0.112348884630262      -0.395127135623285     
 -0.259233768987494       0.232340755543036       0.370738334197909     
  0.253306973249982       6.024685639542757E-002  0.212606732420583     
 -0.308300024133877       1.945202337064631E-002  8.390718791163529E-002
  0.377679771676719       0.231546780213762       7.514010340058665E-002
 -1.097535860518941E-002  0.140065067699017       0.196935076183603     
  0.493704695204293      -0.190484221697305      -0.159083100186928     
  0.121572569969465      -0.181028367755370       0.494076762628152     
 -0.388838944946340       0.341105061266522       0.456794251482372     
  0.217823945259339      -2.601832124520724E-002 -6.388932377576990E-002
  5.800383297004991E-002  0.748480422322782       0.451743242372086     
  0.310037047067417      -0.253635230070530       0.109417689101182     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.59157894930313        7.96855833648308       -8.95018532998967     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.7708440010230       0.515243747396791        7.48928097672915     
**************************************************
     Configuration num.     20
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.843724705072656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88699256489817       0.148779606391421      -7.654558175384726E-002
  3.854706522268942E-002   7.91378795822973       2.056144828243458E-002
 -1.598553161417070E-002 -1.642175819143699E-002   7.86796525965707     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.133380810287847       0.175689106262586       1.252712409890008E-002
   4.10230044466190       0.181959623728496        7.82228992107757     
  0.228025772760898        4.07541352618297       4.026728138738420E-002
   7.82031000576143        7.84858517966356        3.88043856362701     
   4.09246980264792        4.22450985213332       3.593782384708824E-002
   3.80301276457358        7.88553605138914        3.97005721564237     
   7.75997098582983        4.00790936443674        3.91470620314840     
   3.87849702573016        3.84248867568895        3.93307961475291     
   1.99157474773054        1.99385122989652        1.99249472827911     
   5.90244324569034        2.09115509137236        1.93628869969101     
   2.03419985164451        5.96707195077210        2.02489661954757     
   5.96715587951970        6.03767290884836        1.94670720693515     
   2.00206822849610        2.03562642480047        5.93737072394786     
   5.92149162828156        2.11851728121032        5.89029122176765     
   2.00285527318148        5.96143323593153        5.93090080924308     
   5.96247407068062        6.02742019910384        5.89064020080132     
   2.22685824433468        1.63348277570087        7.78632551339101     
   1.77323322147358        7.83546508176573        2.29704908699854     
  0.177177439170774        2.27525432199049        1.68264358733905     
   5.55495939367355        2.30856281684536       2.452519571664134E-002
   6.17454453863528       0.216985983059178        1.60850955597232     
   3.85860207392580        1.73077112189133        2.25793503109756     
   1.66761153453436        6.19072129203713       7.687727681515094E-002
   2.33429631862582        4.06635175361471        1.73609465567249     
   7.89604947438696        5.82583472016014        2.24026221932619     
   6.17378997015619        5.70234151909898       3.255658892745531E-002
   5.69749591663337        3.99360366557456        2.30058457835304     
   4.06242667503743        6.27184606974012        1.68352318909115     
   1.72913182572203        2.32041023197748        4.05495786910205     
   1.77851979970029        7.86086374159796        5.57892592979575     
  2.521318959039371E-003   2.22953267228474        6.25413613473335     
   6.37380531190997        1.86043014717234        3.84591420461987     
   6.11480548050200       0.128700616454290        6.17261816370538     
   3.94395459173612        1.77788925080605        5.55475613160930     
   2.28667876183055        5.72631293494459        3.96750292279985     
   2.27041789519740        4.04215461137332        6.18727316931057     
  6.680750422527240E-002   5.62929788478903        5.62786501774948     
   5.69078090670686        6.39848058277826        3.90845125077266     
   5.70834924706834        3.96627741069767        5.50096641605442     
   3.95110465399885        6.27153972183090        6.20265965904484     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.040863243943     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.212023311582899       0.130896506705761       7.838074044632187E-002
  0.351347221637639      -0.231975459021011       0.254092299190108     
  2.616913560143930E-002  0.110905281190823       0.141759515949741     
 -5.803354994291444E-002  0.220660460866217       4.472539425431613E-002
 -2.792205253191741E-002  0.200009391374322      -2.305372401657880E-002
  2.627558439870368E-002 -0.361965729420839      -0.136662128344544     
 -7.866109911436425E-004 -0.504052070120821      -0.232395244641077     
 -0.403202796890753       0.100824198712509      -7.340474977322169E-002
  0.325975830767762       4.377756467162312E-002  0.139513102289316     
  0.479621047845528      -0.106574846729079       0.378328658731978     
 -3.435771033417735E-003 -0.130122913937611      -0.103690473950917     
 -0.121246439620766       0.271487036350272       0.378440959203367     
 -0.332051222526373      -0.290606010180684      -0.575789430344324     
  0.240305559429577      -0.996344255389626      -0.272605835830636     
  0.177871748995507       3.194362180054394E-002 -0.129078042617944     
 -0.276080586855576       0.150271526703581      -7.683099432177405E-002
 -7.310181573060405E-002  0.137144024322383       0.513759925630592     
 -0.202220525648633       0.606307264865022       1.086373272821092E-002
 -0.853473696285179       6.081995284898720E-003 -0.329110686156899     
 -6.350635140282020E-002  0.394687361504646      -0.173225491888785     
  0.342696309704198      -0.378964380241102      -0.138720586400022     
  0.365526602115997       0.195102206737465       0.213089964993142     
 -1.594297350958992E-002 -2.297429984791816E-002 -0.341387497924160     
 -2.908322065217857E-002 -0.270533654660844      -0.237697812555654     
 -0.248844949957637      -0.100872083512178      -1.959451718827136E-002
  0.203968947434523      -0.293248233724122      -0.416528143689379     
 -0.173337606192854       5.267392293468677E-004 -0.204395500884699     
 -0.264261384124360      -6.950222898191812E-003 -0.177037064744437     
  0.135588029068180       8.846918229174247E-002 -0.513399573666001     
 -0.236663691905242       0.316006188633681       0.346528633108380     
  0.389614179697071       1.759510952452567E-002  0.298941047621879     
 -0.319625295189337      -0.119363115658025       6.738853673812042E-002
  0.376762809377239       0.208971959315839       0.121839708552861     
  1.153526024627227E-002  0.221227175445428       0.141987035349639     
  0.437765953457223      -0.189706664827243      -0.192512707630289     
  8.274529661150848E-002 -0.184852254660521       0.471258989070726     
 -0.450880194150633       0.238950402627487       0.355607971515433     
  0.286864262867387      -0.109103025809793      -0.113650547816620     
 -0.102613945860965       0.858845509206280       0.399632870331871     
  0.216297330160569      -0.267342900531504       0.104895442104426     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.2266312077298        7.50071558817275       -8.88208772414697     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.4180948633421      -1.259276830211714E-003   7.01806266015593     
**************************************************
     Configuration num.     21
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.843724705072656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88741045726179       0.146133293877883      -7.422153999268206E-002
  3.855472878812791E-002   7.91504611484277       1.980527735535741E-002
 -1.598507532709477E-002 -1.642128945281708E-002   7.86774067839455     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.131594266716602       0.176998136730058       1.586352562907486E-002
   4.10353032643305       0.179641910835866        7.82348148144440     
  0.231243225595427        4.07795641360894       3.834467324969186E-002
   7.82144557023654        7.84606123827253        3.87928107649132     
   4.09159035288091        4.22547692967141       3.561195004845431E-002
   3.79936743529211        7.88594824312594        3.97070105643103     
   7.76142067924679        4.00378283153669        3.91451190753486     
   3.87823383326635        3.84345380320519        3.93402168056499     
   1.99921827964843        1.99216854742440        1.98645727336339     
   5.90242745419917        2.08896851583683        1.93186093488716     
   2.03829856120538        5.96205886392476        2.01902188594980     
   5.97265201899658        6.03553085965683        1.94759995501529     
   2.00146090427991        2.03370269938575        5.92673993122596     
   5.91712144522335        2.11826295495743        5.88808038297905     
   2.00127346132423        5.96293168212510        5.92866385595278     
   5.96046511153017        6.02505492310221        5.89608254878128     
   2.23867449770247        1.64394046220234        7.77124717595941     
   1.75393390109690        7.83673627104886        2.31417432294714     
  0.176771800358102        2.26742264074087        1.68752426332897     
   5.54972235160085        2.31489897831541       2.082767481392480E-002
   6.19389563397316       0.218290558981437        1.60544570924950     
   3.84740263253407        1.72435496945330        2.27367304427669     
   1.67180314289739        6.18792914513159       6.530937921958499E-002
   2.34323131003051        4.05396357546292        1.73370789321688     
   7.88873905828469        5.81797991431694        2.25065068302221     
   6.16680916322657        5.71288345308260       1.798798486431255E-002
   5.69189435310970        3.98489207316584        2.30946755360882     
   4.05943628436322        6.27962526011165        1.67898486951101     
   1.71266514142704        2.32469572257490        4.06571406296371     
   1.77300928323389        7.85475957174583        5.58884473120517     
   7.88003046230670        2.38768502369821        6.18055488223270     
   6.36866907938870        1.87667052683520        3.85196168501183     
   6.11949059318848       0.145774828853264        6.17201412196536     
   3.94330164570443        1.77200227518477        5.55863303128781     
   2.29877363651915        5.71437561471464        3.97909004334039     
   2.27931306610283        4.04117481189829        6.19758876798311     
  6.723479529562053E-002   5.64969064962905        5.65089240688187     
   5.68970465996820        6.40534522563731        3.92148485347733     
   5.72438998711195        3.96881167382191        5.51442357783706     
   3.95928554890796        6.26591806648181        6.20574312846331     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.067509551940     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.178856013673825       0.149232961768565      -2.257898575633385E-002
  0.369842749432007      -0.206430231980000       0.176937928113202     
 -1.364476326750928E-002  5.801498432115463E-002  9.590293299783517E-002
 -0.158793251074909       0.325486416586186       0.124955479049492     
 -1.272508160974371E-002  0.186937494006713      -7.106498549685256E-002
  4.427629549188747E-002 -0.400481852587961      -9.038851921624794E-002
 -7.344473483267749E-002 -0.481358608917183      -0.124558373349488     
 -0.313765309280375       5.263883849459322E-002  1.033457210032385E-003
  6.271907929525580E-002  5.552306279633456E-002  0.147472546176507     
  0.516812522286329      -6.205535854285631E-002  0.463833790182482     
 -2.046648993406022E-002 -7.141863503945099E-002 -1.427022007995194E-002
 -0.267326051427733       0.281917104019063       0.343478989086390     
 -0.374082049759634      -0.247369215912346      -0.364983379047845     
  0.321725425265270      -0.955568808340635      -0.253833302195189     
  0.237013978059355      -5.747471423029936E-002 -4.789854844275834E-002
 -0.224711319563642       0.238814929175382      -0.128124801430442     
 -0.116979676932278       5.731511768705516E-002  0.612904920868608     
 -7.685717040283412E-002  0.562677981651817      -0.112168584668017     
 -0.762809752705030       8.525115995742535E-002 -0.387602988661267     
 -6.253057535218902E-002  0.335925133586367      -0.126062324649530     
  0.227206599594682      -0.342464426686398      -9.675869480780902E-002
  0.539226236156300       0.144990270108470       0.155973585756818     
 -2.257159006985257E-002  4.601630604092228E-003 -0.298708250788266     
 -8.844952796334750E-002 -0.203546458877438      -0.185098177115944     
 -0.138521760548926      -0.110887960226181      -8.724621197967868E-002
  0.286187914532430      -0.319062653237344      -0.282411890476035     
 -0.171159628974775       7.143979673341032E-002 -0.280479545672255     
 -0.176553617698917      -1.809317885337894E-002 -0.109853082994430     
  0.222554310488889       5.843563414619717E-002 -0.584278999412156     
 -0.179007492815129       0.409391258143684       0.258654530454114     
  0.504101403464081      -2.180985875457981E-002  0.321673828115518     
 -0.289938074635135      -0.251734219578487       4.438879141788865E-002
  0.325647329165325       0.117024082424391       0.152228680748469     
 -7.312579127659279E-003  0.245536908750587       5.772695493903417E-002
  0.331421301008264      -0.126389180333543      -0.179737917008071     
  5.108887620007246E-003 -0.161333147014083       0.388668036610409     
 -0.475397876635770       0.113174215581331       0.200576423730385     
  0.300913555137517      -0.154265474837433      -0.119860348080885     
 -0.230599205643734       0.821161436518986       0.311476001231454     
  0.151920716809101      -0.212365630016834       8.340596689481641E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.6843178039643        6.95977957436110       -8.87241757059439     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.98616185512395      -0.384006053708015        6.45095009285440     
**************************************************
     Configuration num.     22
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.823485733885288E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88812814970004       0.142382668688861      -7.190408085383750E-002
  3.856264293583645E-002   7.91643177692942       1.923270377131312E-002
 -1.598573592407730E-002 -1.642196807672748E-002   7.86806581954180     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.129327599681596       0.178881990244030       1.925151981911319E-002
   4.10545207154253       0.176645351310047        7.82538829500417     
  0.234370004521891        4.08128055604051       3.654037192666047E-002
   7.82292168701634        7.84292980036279        3.87910722507462     
   4.09084044583255        4.22550706371436       3.484450442617105E-002
   3.79504145060615        7.88470963600354        3.97161604645988     
   7.76308083725398        3.99830584107685        3.91465658795455     
   3.87784194706266        3.84383217109146        3.93531484959154     
   2.00717895530092        1.99094280536567        1.98141062714617     
   5.90492111469043        2.08672343505079        1.92930002736272     
   2.04212245955432        5.95606886074117        2.01327363974409     
   5.97688764376758        6.03321887075210        1.95003147060472     
   2.00037155966876        2.02952028305523        5.91544994741519     
   5.91339320773949        2.11369837590364        5.88491764724275     
   2.00091887693830        5.96483068169100        5.92725766789420     
   5.95743960534155        6.02250271828172        5.90249822883813     
   2.24947891118177        1.65521399644390        7.76220917684581     
   1.73552202199787        7.84353867293368        2.33134418090666     
  0.170895948415429        2.25862953223789        1.68802975513739     
   5.54457669491736        2.32474644649820       1.534171319236263E-002
   6.21454533813443       0.214906974231288        1.60114075507758     
   3.83941594975351        1.72153573067989        2.29208607917040     
   1.67431708116166        6.18568237745207       5.082623644376739E-002
   2.35134768059112        4.04026657274426        1.72801941723247     
   7.88034131179129        5.80664573150698        2.25946058011423     
   6.16375936075251        5.71880497398526       6.058396170428582E-006
   5.68464628330539        3.97522550369590        2.31247811869146     
   4.05301450695418        6.28744369764846        1.67304290385179     
   1.69994463908971        2.33042595850510        4.07150175883370     
   1.76555615250626        7.85323135518824        5.60332023403504     
   7.87565417913862        2.39390551989023        6.18884122722440     
   6.35954776984618        1.88769277056120        3.85956998807832     
   6.13088251204246       0.166300846868340        6.17392725153111     
   3.94377827619224        1.76954089949349        5.56424613112264     
   2.31490585304983        5.69977979170462        3.98828432731247     
   2.28820977581315        4.03846822731782        6.21493587823150     
  6.352501331469124E-002   5.67170990750447        5.67575557617082     
   5.69436473139609        6.40867756566148        3.93136817592385     
   5.73780295990582        3.98040235145655        5.53094110732296     
   3.96869376535079        6.25689508741061        6.21170884364622     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.106168227430     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.109304715861115       0.160856189430211      -0.118284406129948     
  0.365217758612782      -0.160528925159854       0.114101128995084     
 -5.050427448910581E-002  7.451715376243894E-003  4.044311738674447E-002
 -0.256323999278974       0.394145202571312       0.205240739676465     
  1.548280292591134E-002  0.171047816913898      -0.120289105581201     
  7.475387252362524E-002 -0.427574028278037      -5.432618577858332E-002
 -0.161441555138430      -0.421356968734712      -7.054487598865894E-003
 -0.204330041182034      -3.756157231775865E-003  7.624778141826620E-002
 -0.243894891247149       7.151557654182018E-002  0.114651952991210     
  0.527967481242378      -4.453351398046628E-002  0.468022090954363     
 -5.505084496766146E-002  1.417410811203565E-002  3.303796244472829E-002
 -0.399776972352266       0.269955907222726       0.247527341057563     
 -0.398973987120206      -0.186091130414737      -8.542038370590299E-002
  0.401143001993853      -0.734658053569072      -0.214429895136072     
  0.256811683833265      -0.162300279442515       6.535633940002174E-002
 -0.147063684110430       0.304069087864517      -0.187970022101534     
 -0.129815261870837      -3.508127092303991E-002  0.652891615642556     
  6.069127192348955E-002  0.456739586368513      -0.212792072955259     
 -0.628931126310814       0.153671552301907      -0.382613812227273     
 -4.339800356272159E-002  0.219053070525514      -1.905423979641474E-002
  7.970847385531594E-002 -0.260287748217993      -3.915666551416393E-002
  0.712339013545535       7.691384541843380E-002  9.711045321152006E-002
 -1.465217746405782E-002  3.891670589124960E-002 -0.178516707297075     
 -0.159483736333778      -0.131554970101333      -0.105128456999341     
 -6.463791324143833E-003 -0.110392968972274      -0.131191845072834     
  0.323748638554740      -0.293141368765471      -8.915734389745447E-002
 -0.154702487726976       0.141960029794309      -0.309950710551181     
 -4.513674028941234E-002 -1.711768339567400E-002 -3.214348956717993E-002
  0.282881283091277       3.089083679533074E-002 -0.616643327940363     
 -8.417905684275172E-002  0.458500545737947       0.128977433733659     
  0.568614622094411      -4.946154902986871E-002  0.279393871105867     
 -0.245855692879326      -0.336888838562641       2.790650127580667E-003
  0.221633517289468      -4.114101982092609E-002  0.158446927874016     
 -4.379721676672519E-002  0.220504716412013      -4.490721069037433E-002
  0.195610709194230      -2.459812311573786E-002 -0.167967200813553     
 -9.145963310031233E-002 -0.119538943554030       0.243870129941311     
 -0.458681121626502      -1.638399845160131E-002  7.463830323245907E-003
  0.251551566099949      -0.149502094007910      -8.313710953919914E-002
 -0.316372129227644       0.618965881405834       0.201603863380055     
  0.107876704650973      -0.105738483956239       3.557238563747427E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.9353965709818        5.95378698627440       -9.02183290842990     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.33976363437358      -0.625491382594768        5.81896752389697     
**************************************************
     Configuration num.     23
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.823485733885288E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88944440515578       0.138150317977303      -6.946062513290185E-002
  3.857041178726010E-002   7.91783881827761       1.878357244662783E-002
 -1.598666953258121E-002 -1.642292716231886E-002   7.86852533502466     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.127045440280481       0.180807580286348       2.270791467925723E-002
   4.10792644677433       0.172781257320222        7.82749854764531     
  0.237249415933506        4.08472320517687       3.476887596724769E-002
   7.82458873876247        7.83985443314363        3.87976378038926     
   4.09128260843435        4.22600613387720       3.392752369758513E-002
   3.79076784919489        7.88290433899326        3.97267270625917     
   7.76556296632250        3.99149886069456        3.91466057569569     
   3.87714627198916        3.84382896891184        3.93708555823854     
   2.01466667870984        1.98962159927771        1.97675766905787     
   5.91001262747775        2.08317525402384        1.92934372910220     
   2.04642189039365        5.94997494210086        2.00778874434273     
   5.97974651698773        6.03241277233672        1.95329915495475     
   1.99785890497285        2.02467388219877        5.90531188691670     
   5.91247063749102        2.10521276294047        5.88175853270164     
   2.00289129351497        5.96595646138501        5.92679626869073     
   5.95361952086166        6.02145523070194        5.90783344258548     
   2.25800264646901        1.66678178905044        7.76005605501448     
   1.72005390585979        7.85633148527092        2.34598297609838     
  0.158368592683346        2.25266427772680        1.68405826572311     
   5.54035955248271        2.33845394774189       7.647695735156419E-003
   6.23656216475367       0.206598178678167        1.59651812894224     
   3.84154607456074        1.72154122610847        2.31079169273379     
   1.67557671921829        6.18393104169910       3.628160038060708E-002
   2.35687854686671        4.02569139685533        1.71987965483301     
   7.87403960892075        5.79241978330699        2.26649982247427     
   6.16706936249906        5.71885721022537      -1.945688710465130E-002
   5.67767118335282        3.96592365659237        2.30980559133890     
   4.04447200354269        6.29507504535355        1.66671369266521     
   1.69157501838474        2.33673994875397        4.06848459403363     
   1.75817493904480        7.85728826032132        5.61938193589390     
   7.87749159531014        2.39942592370085        6.20202825691458     
   6.34677367966192        1.89315063093983        3.86884368141792     
   6.14710167931002       0.188458340328067        6.17846094980990     
   3.94543185011948        1.77210592945866        5.57046949052518     
   2.33489506839683        5.68403769384565        3.99470946663080     
   2.29567104931784        4.03348236987089        6.23763621699874     
  5.435850803929796E-002   5.69310019245958        5.70131533395566     
   5.70497113525712        6.40732499314031        3.93924231273506     
   5.74621901282699        3.99962264910079        5.55055097096816     
   3.97637512681321        6.24695778921300        6.21908219264116     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.141088896038     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.640055954568224E-003  0.165957753412648      -0.208134263756522     
  0.327313133623892      -7.290894410352823E-002  6.190238824911044E-002
 -8.762181677660240E-002 -3.372173673750744E-002 -1.073660523427738E-002
 -0.324872511352487       0.422517437524441       0.278707800706408     
  5.557691054240592E-002  0.128895113821813      -0.170000941839373     
  0.110558645277643      -0.421571143010221      -3.176917866862208E-002
 -0.262492017317067      -0.340035676604330       9.982327936849331E-002
 -7.593838028985697E-002 -8.165127732514699E-002  0.138418277081765     
 -0.492676306823480       9.621582393909714E-002  7.271630066866805E-002
  0.506697134603061      -8.136847837065213E-003  0.390708366912739     
 -0.115478382141641       9.268374021889544E-002  4.713103664004549E-002
 -0.472653855815956       0.212845100190829       0.128863864650648     
 -0.381673270291365      -0.112697930269306       0.205444529143942     
  0.441354448410101      -0.347765873603942      -0.149352242791520     
  0.198375341873045      -0.243650663299196       0.191214882485107     
 -3.764512582727547E-002  0.304704349197009      -0.230181775074497     
 -0.113886284071639      -0.139738731284455       0.612278030689903     
  0.192823349678839       0.292805578736150      -0.282796441882620     
 -0.447575905513786       0.184782746642065      -0.321250685715416     
 -4.920161680240258E-003  4.726413435127487E-002  9.091193560142993E-002
 -8.084559630835139E-002 -0.187847878953305       3.328496192844625E-002
  0.760129590156665       3.240285376485548E-003  3.216989216485904E-002
  8.310771491293929E-003  8.443297543038414E-002 -3.348729782303828E-002
 -0.219612096452486      -3.856135350477314E-002 -9.332956584540572E-003
  0.121987510207250      -8.259193461577170E-002 -0.148672717243526     
  0.295377019528876      -0.210214755908231       0.147526856455894     
 -0.125669361051396       0.234806433788716      -0.299375690774885     
  0.101540281035362      -6.096187468867011E-003  3.960621820186862E-002
  0.321626742820906       7.250812523078593E-003 -0.539776338844719     
  1.639741413565126E-002  0.456694250551192      -1.323619041626408E-002
  0.576081726631894      -8.592313980032307E-002  0.168947424319785     
 -0.173358502931092      -0.377388973818000      -5.430789410575089E-003
  9.153703133464654E-002 -0.260293196282482       0.143087792110544     
 -9.682389134089475E-002  0.151103146093877      -0.141611121433018     
  4.066519810910552E-002  0.103500190848807      -0.146318556620418     
 -0.190148234684985      -6.811852248856823E-002  5.100517227101536E-002
 -0.358786625149752      -0.119046936738797      -0.206939038892853     
  0.149982894719302      -9.284274691603793E-002 -4.954597692896464E-002
 -0.352138834672957       0.298355977219575       7.352397061375068E-002
  9.435915063667331E-002  2.871566289387936E-002 -1.575286599423814E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.4150171257721        3.57960812465201       -9.59511519458394     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.56970124126508      -0.752366459226239        5.19969546732221     
**************************************************
     Configuration num.     24
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.823485733885288E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89193094669967       0.132437408890145      -6.649491742543837E-002
  3.858037997826935E-002   7.92001648729609       1.910530563806184E-002
 -1.598720943592923E-002 -1.642348179900003E-002   7.86879107162399     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.124872360535265       0.183027885054353       2.566523836208520E-002
   4.11164494279093       0.167745315241948        7.82954531567572     
  0.239951001486967        4.08841995254116       3.318568435172220E-002
   7.82697978082660        7.83634839922160        3.88209256548065     
   4.09225360998262        4.22697048867210       3.295663507392264E-002
   3.78719087513414        7.88064838999332        3.97466971389059     
   7.76859494980767        3.98278136441604        3.91605931632671     
   3.87659169353229        3.84297142012931        3.93959407937187     
   2.02029046273352        1.98834950420051        1.97277993530983     
   5.91773668337111        2.07866012041860        1.93136928580469     
   2.05023980463319        5.94434555303703        2.00269120887057     
   5.98188138154276        6.03156891417520        1.95869306721354     
   1.99388977164047        2.01856322037825        5.89656191711634     
   5.91388431589234        2.09449495194315        5.87898290585578     
   2.00638345081180        5.96632049794379        5.92808690116156     
   5.95110256721219        6.02159927870410        5.91289190221754     
   2.26502129525413        1.67672599389568        7.76540739881087     
   1.70897270563631        7.87555531459162        2.35628301422316     
  0.139828109492515        2.24852899661941        1.67618794185326     
   5.53863418346711        2.35306313113205      -3.000822615278926E-004
   6.25627809259449       0.194856527638978        1.59086387471106     
   3.85296286306969        1.72475429714346        2.32911833906756     
   1.67606985511595        6.18382796782644       2.322227298405731E-002
   2.35983999269532        4.01128045281721        1.71150592693382     
   7.87337252729500        5.77529056383356        2.27330972762174     
   6.17599696608882        5.71464330830563      -3.601654039765647E-002
   5.67251565270610        3.95913950512468        2.30168520265394     
   4.03507329363991        6.30043488297189        1.65930364045162     
   1.68861976346144        2.34257530419758        4.05614231930146     
   1.75095753462978        7.86667542635377        5.63485955982037     
   7.88496448074116        2.40231741168840        6.21705252727187     
   6.33168976411725        1.89189864532495        3.87997868338863     
   6.16599185263559       0.207260621005670        6.18572105990734     
   3.94982122338427        1.77759158554206        5.57420712097218     
   2.35683811353158        5.66842427982881        3.99783089714477     
   2.30091882812296        4.02889792851367        6.26260676794141     
  4.110899939985425E-002   5.71113869711566        5.72367474959911     
   5.71918782690327        6.40152753207597        3.94970287669448     
   5.75131632860504        4.02021088708786        5.57207327785681     
   3.98413777736512        6.23812673029602        6.22764693746823     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.142905384098     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.129547516339732       0.163337389580588      -0.275452959460991     
  0.274651315996175       4.425251036447713E-002  3.615201259294230E-002
 -0.124028322557455      -6.272044961320285E-002 -3.386747811983249E-002
 -0.356190500113712       0.428824091541138       0.329706193403241     
  0.111950656746708       6.816843462868336E-002 -0.185196377480861     
  0.140761884314171      -0.383327851689387      -2.805391027502233E-002
 -0.344824432502809      -0.260439179376372       0.177915671082256     
  5.727115730442217E-002 -0.178844489416978       0.173053728401847     
 -0.616824360869921       0.120481434428727       3.689358620320125E-002
  0.441151610145822       3.824726280084694E-002  0.266241976089022     
 -0.177298776756670       0.162362781426459       3.817481972378678E-002
 -0.483985996310269       0.132614032518468       6.185481259387692E-003
 -0.327406957238413      -3.061393709742883E-002  0.433546838414357     
  0.449178068738291       7.853592881179604E-002 -6.009303278232438E-002
  9.866514061895423E-002 -0.291207206954536       0.275798574919380     
  7.521255449450011E-002  0.264212243655563      -0.238215541236401     
 -8.407212843437639E-002 -0.245738272217827       0.514284034433131     
  0.294166638215332       0.113000382635016      -0.300626385472708     
 -0.232527760467829       0.195219479801964      -0.217423642060676     
  3.588463174727322E-002 -0.152679715970913       0.168411505740888     
 -0.242251617240572      -0.138987763634728       0.132324092432331     
  0.664237636770115      -8.013845121781583E-002 -4.085448841173745E-002
  3.436531067036995E-002  0.132469568384118       6.741189922088418E-002
 -0.267291649037160       2.978809222462485E-002  7.667066294348619E-002
  0.253111045319752      -2.480795729220630E-002 -0.147141995018997     
  0.226625598488203      -9.036033635407355E-002  0.314724180566132     
 -8.261143137733806E-002  0.314687141924766      -0.234132782278619     
  0.202570267366147       1.801482548349905E-002  0.123997084540168     
  0.329968949341591      -5.864174947544749E-003 -0.370841805767214     
  0.119872801877150       0.381771981347134      -0.157575676684052     
  0.531083213545909      -0.124468343855783       9.821323372291982E-003
 -6.582883587113160E-002 -0.379326053088435       3.398659971217713E-003
 -4.687484035068063E-002 -0.514105185593983       0.108130256016791     
 -0.167688210675293       5.403409612539659E-002 -0.207925695233568     
 -0.120816540279508       0.260005833585952      -4.879901813780901E-002
 -0.290146626951967      -1.551008467810419E-002 -0.176661646913455     
 -0.227945183139181      -0.177801939925804      -0.407295780518082     
  2.181315505215230E-002 -3.745790926386982E-003 -6.745929647440358E-003
 -0.353449340457000      -2.358846683384595E-002 -8.106851019030688E-002
  0.118898782273349       0.176201486733193      -7.184246213975992E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.38642690277208        1.38379264331090       -10.0921206101495     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.64793860882373      -0.779590850418950        4.82127957479631     
**************************************************
     Configuration num.     25
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.823485733885288E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89502151578365       0.126434755605004      -6.300012644639372E-002
  3.859731715617443E-002   7.92349249752152       1.911138397825153E-002
 -1.598766651844121E-002 -1.642395135476809E-002   7.86901604439449     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.122520288307522       0.185564396412927       2.744424406811386E-002
   4.11619822362243       0.162809352262841        7.83158582754747     
  0.242015607557360        4.09291457101169       3.110744610361618E-002
   7.82947241018135        7.83480046185361        3.88572609164744     
   4.09392155444245        4.22922399474265       3.207761100567515E-002
   3.78440029338662        7.87841789724639        3.97721764066160     
   7.77176406590365        3.97427237759554        3.91899534752577     
   3.87583156364144        3.84193293898248        3.94247995944245     
   2.02391716036526        1.98693022199127        1.96851699686482     
   5.92775329823856        2.07401618738877        1.93508397409375     
   2.05252230595964        5.94035706702771        1.99737545323949     
   5.98321722074854        6.03145506939889        1.96457974376964     
   1.98914030090114        2.01349557301244        5.88925990187500     
   5.91723591973915        2.08435055279446        5.87645731874596     
   2.01012551319740        5.96591164438288        5.92995723732635     
   5.94959127534247        6.02277312817875        5.91781283726891     
   2.26990508938769        1.68196067176339        7.77915435740749     
   1.70479853961167        7.89894087997272        2.36118747197725     
  0.118121468450721        2.24771181412047        1.66727863029997     
   5.53799731014045        2.36622588292153      -7.820329443772641E-003
   6.27095069000572       0.181056153227308        1.58628393697953     
   3.87121391077815        1.72955808426054        2.34548306301611     
   1.67689233594685        6.18743183203194       1.210957836241595E-002
   2.36315371281364        3.99793971362602        1.70322091076775     
   7.87862684073819        5.75938154891429        2.27770938617947     
   6.17352988562267        5.69294325961715        7.82333053596880     
   5.66958931869980        3.95738670432269        2.29170796549880     
   4.02778149290148        6.30698358507621        1.65404510067851     
   1.69189636265837        2.34925547214533        4.03895887295886     
   1.74453312042187        7.88282373408363        5.64795625615756     
  2.031080795834579E-003   2.27659158464970        6.29520697233183     
   6.31718229374605        1.88509925196467        3.89273251748583     
   6.18512427633278       0.219124851353356        6.19406146083765     
   3.95452135281709        1.78422678232417        5.57578588026773     
   2.37861288077240        5.65675169341282        3.99882063755875     
   2.30244814767364        4.02591862277214        6.28519982750018     
  2.669369591374870E-002   5.72740384100355        5.73876927210270     
   5.73391534811058        6.39449316533732        3.96141354097145     
   5.75117677441329        4.03928702789085        5.59303083807750     
   3.99269444128291        6.23342307737860        6.23599480178212     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.112660135594     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.271511597762857       0.145328977540578      -0.318579611584811     
  0.202247743393867       0.160537526327703       3.752103335098197E-002
 -0.145632645417465      -7.712122341756886E-002 -3.323446330732659E-002
 -0.340577416554189       0.401876329586434       0.351549982535941     
  0.162228957077789      -4.876867878527287E-003 -0.182923244449585     
  0.157829584926252      -0.316563567100566      -5.592736248796459E-002
 -0.396352560475744      -0.178903007272227       0.207177626166339     
  0.168561985207302      -0.273857194662670       0.163518592161009     
 -0.602904407580252       0.152208428814060       2.497948994771220E-002
  0.333049505765578       0.101926294070354       0.132350773641163     
 -0.210616341096942       0.215226180040953       3.009878204618822E-002
 -0.440608595695484       5.332674685435383E-002 -8.134704934160077E-002
 -0.234982553073739       3.245202619203146E-002  0.637378434933321     
  0.409392496127512       0.431446140881170       5.725902234079082E-002
 -1.525872009699922E-003 -0.263262387532830       0.330509215276459     
  0.189770131947114       0.202182623121986      -0.214649116135991     
 -5.986095125869851E-002 -0.313339371650580       0.364894518104179     
  0.325682359599322      -5.339590015526416E-002 -0.267938306181410     
 -5.247117996703753E-002  0.183750840538136      -0.100793569272896     
  8.549804353906598E-002 -0.332510390113387       0.203371198355879     
 -0.359026751332943      -8.092536952234433E-002  0.232129260527652     
  0.501356691649283      -0.146013895240115      -0.114470933868506     
  5.285089572498648E-002  0.158085969235340       0.127624345714425     
 -0.309512927109783       8.253534425497709E-002  0.138729540041009     
  0.318704270105729       3.964682957584258E-002 -0.125330106200484     
  0.131898041587333       2.567159211298238E-002  0.410780699619069     
 -3.355310032461779E-002  0.328897083999189      -0.144566004771386     
  0.271384937937934       1.886081597145802E-002  0.190529410334527     
  0.295333790826370      -3.348260872423680E-003 -0.197924577399092     
  0.200447352004393       0.241995397113805      -0.283810471166121     
  0.439068650498236      -0.147585244855420      -0.152055162174998     
  5.347603959086365E-002 -0.337679217499720       1.338876812846404E-002
 -0.167769303915116      -0.722834290441253       6.389516758419186E-002
 -0.229136523635738      -3.050740185519573E-002 -0.228136970518960     
 -0.267747027095461       0.406492373317753       5.595423475673221E-002
 -0.360025305551832       1.627871501939290E-002 -0.369136007571110     
 -8.177614849716118E-002 -0.223271936969991      -0.562094883704446     
 -8.915022477893159E-002  8.371669697991309E-002 -1.279000442371106E-002
 -0.314523846058873      -0.273211713058454      -0.219126495579619     
  0.124284368461171       0.290617141639189      -0.110357020548343     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.03566800796015       -1.23770652726978       -11.1381648846700     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.80081588749161      -0.708483858823448        4.70206929082291     
**************************************************
     Configuration num.     26
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.823485733885288E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89864099664092       0.119730614450373      -5.907134336359299E-002
  3.861631333040840E-002   7.92729372663575       1.888339008936244E-002
 -1.598790172016418E-002 -1.642419297486447E-002   7.86913180901234     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.120286169554647       0.188255959974562       2.798365736249134E-002
   4.12177235852862       0.157298274949602        7.83361984642849     
  0.243637153044194        4.09771525452548       2.915858285199985E-002
   7.83201420525064        7.83371774095036        3.89044817973361     
   4.09601839109896        4.23102344081259       3.099250505733847E-002
   3.78208850053587        7.87586425465823        3.98029362973312     
   7.77487843700427        3.96494173090720        3.92271862199882     
   3.87480955578513        3.84031308847724        3.94582397061913     
   2.02496709456110        1.98649391683963        1.96503632257382     
   5.93935590025339        2.06991835349015        1.94024237876309     
   2.05371451160741        5.93732542099432        1.99214329344576     
   5.98333937639657        6.03091167681993        1.97112710233999     
   1.98382408253419        2.00867466430460        5.88429166371180     
   5.92223827743694        2.07450846790760        5.87378654636748     
   2.01435612708748        5.96374914207745        5.93389809647996     
   5.94912046262555        6.02427551020636        5.92108561026166     
   2.27427364865176        1.68210151202192        7.80144855691158     
   1.70893549463488        7.92301961626240        2.36108606537952     
  9.404790581690749E-002   2.24912861982532        1.65844012854257     
   5.53938510458114        2.37484796834163      -1.230369073111831E-002
   6.27870952767373       0.166480088669186        1.58573296651298     
   3.89589233117375        1.73348507819648        2.35836764909184     
   1.67871488378036        6.19393012969499       3.890207561109557E-003
   2.36429140317512        3.98523280563702        1.69514216124357     
   7.89058377472301        5.74355415313320        2.28106342054161     
   6.19053192162773        5.68790400760791        7.82026703739567     
   5.66813247052513        3.96219363317449        2.28164604985603     
   4.02312792894748        6.31317454469855        1.65220000748149     
   1.69937299422090        2.35537480565177        4.01695129530453     
   1.74024244719240        7.90291644776449        5.65686662301488     
  1.466290742288353E-002   2.28357686703752        6.30462545576259     
   6.30390070332099        1.87435466229374        3.90462940776541     
   6.20243741253829       0.222768925189337        6.20222350758948     
   3.95792214939072        1.78999132298773        5.57454312011439     
   2.39473719682331        5.65138772268070        3.99898756478504     
   2.29894604145290        4.02311953412330        6.30347374498711     
   7.91025341748193        5.85715290992764        5.68470902300227     
   5.74642796122870        6.38772234222840        3.97384544236287     
   5.74574973019546        4.05219330362323        5.61105519462757     
   4.00360090654047        6.23315542071859        6.24311069704550     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.079888688204     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.383324399914872       0.114813033075459      -0.316103547115563     
  0.136356161797120       0.262239411220097       8.092966808992696E-002
 -0.176672608377182      -6.426856649279036E-002 -1.026446757286918E-002
 -0.296550742523033       0.333933185901220       0.336720835018732     
  0.230356183453097      -7.051846903688605E-002 -0.157176034942233     
  0.176124431849211      -0.246307046719504      -0.110992745690509     
 -0.418055045875084      -7.689404247646020E-002  0.205322170506844     
  0.257295578457143      -0.344223555888531       0.120332689006280     
 -0.463447048353699       0.168558827635008       3.186215559854650E-002
  0.177374366347407       0.160123619636670       1.052300799862126E-002
 -0.223568833802310       0.261135724835521       3.924477951684459E-002
 -0.342351719005527      -1.630250283632229E-002 -0.139670981058307     
 -0.116182193008985       8.690206414866386E-002  0.762303730988765     
  0.325051548703671       0.678621016739215       0.188228681710857     
 -0.101472714194895      -0.178759903622641       0.319112796262361     
  0.301561497921689       0.117829217877581      -0.149497462704318     
 -5.503481906286113E-002 -0.341247710364662       0.180201929358733     
  0.281451345116508      -0.197409517569360      -0.201800576225836     
  7.796420401407668E-002  0.149785367081847       1.606603324470881E-002
  0.125669997152139      -0.468813991995511       0.195124673162316     
 -0.401863393544370      -3.609933277827816E-002  0.301677624866503     
  0.299480546399432      -0.172760774081433      -0.183054631732042     
  6.498482162119575E-002  0.163573208040398       0.168873505192849     
 -0.334079488617390       0.133128222908192       0.180649898143275     
  0.320583135059227       0.109538003621488      -8.913382909311079E-002
  2.373246648262957E-002  0.121083036954123       0.401573851541942     
  1.228142994743772E-002  0.283232368023966      -4.193786187972018E-002
  0.283089992422753      -3.085410182400154E-005  0.221474711549107     
  0.238486101669298       2.269692446142869E-003 -1.808064940896449E-002
  0.243062229677211       6.818207918514084E-002 -0.363366806274631     
  0.324333544301858      -0.178694842741615      -0.297185396555034     
  0.184359692938472      -0.273166634909258       2.038249578831500E-002
 -0.253441608843207      -0.842466054620322       1.476966077711786E-002
 -0.286496839718815      -9.135305269303366E-002 -0.199632492099582     
 -0.359823509799550       0.499240452830060       0.133859817058197     
 -0.377563829252641       3.507849325622696E-002 -0.512463642555306     
  7.183601212352549E-002 -0.237316288528550      -0.649719785647533     
 -0.170736659025202       0.161559840348598      -2.598766283676939E-002
 -0.257551102012727      -0.435489003225493      -0.326627063831878     
  8.920515487403297E-002  0.352343107555946      -0.131406545268880     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.22013650043377       -4.21406085477133       -12.5814577307961     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.93160103146190      -0.379384573825578        4.70422719837200     
**************************************************
     Configuration num.     27
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.706685520198346E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90209639091694       0.112102532403472      -5.525396707157527E-002
  3.863573000101875E-002   7.93112359363992       1.851646572678423E-002
 -1.598761883662901E-002 -1.642390237176213E-002   7.86899257574268     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.119039829906007       0.190675055385440       2.763841313188287E-002
   4.12761029800259       0.151594522648618        7.83539438490742     
  0.244995258606999        4.10350563226850       2.706987189991392E-002
   7.83401795232780        7.83218654341708        3.89564933964218     
   4.09839894356827        4.23247696334683       2.916404625303030E-002
   3.77985519707946        7.87254861348659        3.98289901376968     
   7.77708755644075        3.95424654110202        3.92664649269445     
   3.87423134039662        3.83744588924112        3.94853577714276     
   2.02452590314181        1.98727274608648        1.96300080925725     
   5.95112578286070        2.06658687318313        1.94549149091354     
   2.05406103777186        5.93497434334469        1.98791477599354     
   5.98225635339256        6.02991084926978        1.97716840703073     
   1.97752312258500        2.00320247076818        5.88153309997232     
   5.92767827034558        2.06672998041517        5.87133396896423     
   2.01846777464865        5.96018476625642        5.93936515233819     
   5.94929165670498        6.02615963476334        5.92229230762150     
   2.27717532111940        1.67569169418947        7.82825787510153     
   1.71960234436568        7.94553840730435        2.35808348934303     
  7.008778413335948E-002   2.25191510947504        1.64817950492982     
   5.54296227031866        2.37678112090099      -1.451008535577974E-002
   6.27772757181569       0.151697725732846        1.58801473545508     
   3.92439269386129        1.73439024806998        2.36787129968017     
   1.66425882753100        6.18673676814359        7.86944801901299     
   2.36000617435217        3.97350922360302        1.68662340469094     
   7.90795432980225        5.72912558759413        2.28290390377110     
   6.20713766162644        5.68280713057157        7.82408000279958     
   5.66700627936600        3.97069925306314        2.27148439997243     
   4.02302024373898        6.31924022014455        1.65249434007918     
   1.71028662698364        2.36009418935054        3.99150263255255     
   1.73976760595326        7.92357852327464        5.66151526286090     
  2.820232931539406E-002   2.28823317532971        6.30888999269283     
   6.29190071959620        1.85797638127831        3.91555282031297     
   6.21575145120400       0.214332286899433        6.21030483483898     
   3.95960983924887        1.79497917996431        5.56934602459349     
   2.40570152513945        5.65240428085042        3.99802868811747     
   2.29188974842893        4.01912120139804        6.31461046671277     
   7.90140247406661        5.85573520124938        5.68268469729699     
   5.75826224860003        6.38204470183994        3.98620093618587     
   5.73574656743895        4.05675762359569        5.62440255365767     
   4.01644538625367        6.23772186471297        6.24815392813789     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.068904503620     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.427105510189631       8.121930767133166E-002 -0.281970764227660     
  9.971065155534575E-002  0.341585713603807       0.144456501014238     
 -0.219997644700403      -4.866675194854713E-002  1.981430410098178E-002
 -0.243968632966341       0.243803186339080       0.311926975509445     
  0.307333660273336      -0.135721113792728      -0.129670953751389     
  0.210612720043314      -0.171334655392720      -0.160260748850630     
 -0.407771917375781       3.698351458023288E-002  0.176596105751200     
  0.307051765283811      -0.388174240425632       7.342413423301887E-002
 -0.279221812086756       0.161290243342787       4.112391059936662E-002
 -6.455594654399337E-003  0.174953822984762      -9.085823402010809E-002
 -0.215190648762355       0.307025270838025       6.484427482544797E-002
 -0.203896532488517      -6.588747978159218E-002 -0.174213721050035     
  3.167565194747145E-002  0.142629092109400       0.788470120095231     
  0.217481213717888       0.743549011847185       0.315242774480595     
 -0.177548118887835      -6.477091237142393E-002  0.238994047491395     
  0.411252404798461       4.019495098649482E-002 -5.126117261557339E-002
 -6.712156277902069E-002 -0.326387574929155       8.467757757488191E-002
  0.196777269943715      -0.284237162430635      -0.131016562741894     
  0.148408263560558       0.103915161290764       0.131426768702469     
  0.140622515725835      -0.535186534901358       0.169221431750188     
 -0.359098592127644      -1.714368502477283E-002  0.335086657766676     
  0.114343160519377      -0.144622425649212      -0.249462994099980     
  8.108229052046670E-002  0.138173423008823       0.220875695938870     
 -0.318738227090323       0.156122414854967       0.197267379197644     
  0.253837823142609       0.166663711397200      -4.597285710099893E-002
 -6.865390154567781E-002  0.179035248629784       0.302619259806457     
  5.059940053292231E-002  0.225758213565845       6.486816686774030E-002
  0.227104376609210      -5.158155008017760E-002  0.232463505791938     
  0.158179990310266       1.460648135451298E-002  6.739809355981087E-002
  0.244668391555378      -9.962413580923153E-002 -0.399267125092890     
  0.195577084060350      -0.195099200662529      -0.395949339525365     
  0.315764992794014      -0.179069525158332      -4.759576014093954E-003
 -0.305724452780286      -0.809255910705176      -3.711328706143500E-002
 -0.327197160343121      -0.134098207684263      -0.131676576998320     
 -0.392922893818622       0.529318460480870       0.142934337655396     
 -0.344497116396302       4.764751024099660E-002 -0.576051705438069     
  0.175394956748534      -0.251547727839981      -0.661534135927368     
 -0.232006624955853       0.208783176551952      -7.214242350736778E-002
 -0.183598904500163      -0.499249321820746      -0.391843665266348     
  3.008049165334449E-002  0.348377818312441      -0.135187769195538     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.16040613399677       -6.94161002001999       -14.0533595629647     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.15753872458334       0.125585349674316        4.99388720346647     
**************************************************
     Configuration num.     28
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.706685520198346E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90517579486477       0.104079772238846      -5.052196734506716E-002
  3.865659075574718E-002   7.93524562134740       1.813990934145011E-002
 -1.598635752115070E-002 -1.642260663646173E-002   7.86837176521367     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.117905466808994       0.193132075239213       2.678284153141950E-002
   4.13305038059344       0.146683118990701        7.83762167822509     
  0.246001749589337        4.10980726630030       2.514060356594819E-002
   7.83490566769197        7.83111731253542        3.90243351958990     
   4.10092994312885        4.23350240674722       2.770398308475659E-002
   3.77817993208331        7.86897476486693        3.98578258816179     
   7.77859448406008        3.94287158426849        3.93180814504416     
   3.87400370357881        3.83298542674274        3.95179230957886     
   2.02328534886457        1.98908062707275        1.96252568332948     
   5.96308340163641        2.06344518684346        1.95084783074911     
   2.05275052248587        5.93351932150620        1.98542637692823     
   5.97984356978999        6.02887895073472        1.98209275678513     
   1.97111493337783        1.99821509545575        5.88166267369296     
   5.93334349354285        2.06158524232121        5.87195393162200     
   2.02184686158517        5.95659203573053        5.94456161764010     
   5.95027487030909        6.02952117438111        5.92404874161903     
   2.29296371047972        1.68168074806961      -9.971290070446812E-003
   1.69596550059532       3.103224151066549E-002   2.33367677012083     
  4.775695317544960E-002   2.25568900428849        1.63978380820230     
   5.54728813925497        2.37151354723648      -1.356315086624365E-002
   6.26971480586424       0.135801283038691        1.59434384680584     
   3.95335070783340        1.73191270919345        2.37334223091549     
   1.66644412189129        6.19804003661087        7.87173250852628     
   2.35296503396120        3.96379798133425        1.68028155922927     
   7.92765819534267        5.71990456771608        2.28489935947426     
   6.22207132659077        5.67749693807446        7.83455278557029     
   5.66545488724198        3.98359598477364        2.26246004331047     
   4.02494802785705        6.32431662387994        1.65672487171901     
   1.72209423571549        2.36377605939922        3.96519216270808     
   1.74116223176518        7.94547497045860        5.65992379683045     
  4.346130039775290E-002   2.29016028664383        6.30648608450314     
   6.28394147319190        1.83913824403605        3.92605419880236     
   6.22348305581374       0.195173257975267        6.21927283544968     
   3.95815870895584        1.79725804236372        5.56252609869234     
   2.41226401893788        5.66077821511103        3.99778456565916     
   2.28281476655577        4.01287290256606        6.31574756273112     
   7.89411001566968        5.84931840384268        5.67008937894660     
   5.76631408051412        6.37822966359181        3.99811528801329     
   5.72259486857199        4.05234474793123        5.63247480625936     
   4.03022500846026        6.24689263369273        6.25254045634886     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.093891132165     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.432067780614872       4.727399270754645E-002 -0.221766551028109     
  7.371209561943996E-002  0.402409361901838       0.217062796941290     
 -0.250750769288771      -4.205009874394516E-002  4.173467082182593E-002
 -0.183127187240906       0.154118812362112       0.271874820550284     
  0.363066954980380      -0.193610788233546      -0.103226252260450     
  0.250128523607453      -9.557933758013919E-002 -0.197841414478773     
 -0.380099554580151       0.136176436548303       0.133465086817088     
  0.313156312331419      -0.395399890739244       2.132256077108042E-002
 -0.103758201479164       0.128030365552548       6.520223709398594E-002
 -0.206639658462385       0.166510079653725      -0.147162354091124     
 -0.184697078168232       0.367837936413067       0.113514361004359     
 -6.266044774699352E-002 -8.972421084541046E-002 -0.159946034853934     
  0.199433232494319       0.199324619224319       0.728901066983851     
  9.717888717840589E-002  0.662296811520833       0.410141004789880     
 -0.228136934371553       5.977798211044361E-002  0.122221668542172     
  0.498342204019056      -4.395878477169006E-002  2.567346215555325E-002
 -8.537195697780710E-002 -0.280230517601399       0.105402992875640     
  8.852687694371159E-002 -0.312708577795496      -6.654835909310994E-002
  0.215279989616879       5.888945027814427E-002  0.217819016313861     
  0.141467452155632      -0.533326236270621       0.110210391789215     
 -0.248811271225374      -5.928091253968526E-003  0.330148162075401     
 -5.681197413596246E-002 -7.553266583069065E-002 -0.299248315701656     
  8.517362188228293E-002  8.204820576174107E-002  0.230059332987604     
 -0.271725686111683       0.143344554869107       0.177279215967938     
  0.145111372842999       0.198790021436971      -1.569011346545815E-003
 -0.139118161909707       0.199824906364517       0.154474033129519     
  8.355738701057279E-002  0.139325165800432       0.164982484294508     
  0.140876177687705      -0.126174372976179       0.216087046541784     
  7.121228795674904E-002  2.803241462867629E-002  1.433879291604776E-002
  0.211967541649812      -0.258583033250872      -0.375821901324543     
  1.083216715918686E-002 -0.189695753435711      -0.426573796468946     
  0.429477829970534      -7.141272765407693E-002 -2.649976674651765E-002
 -0.317139004312358      -0.638428331402599      -8.517570481086452E-002
 -0.316742478692313      -0.161919756431459      -3.928681723172183E-002
 -0.382693202309872       0.497323028581941       9.649959876144185E-002
 -0.272688420143538       5.993090374035059E-002 -0.555225335551756     
  0.240633159885604      -0.260958238260816      -0.583984130660427     
 -0.266482729626532       0.227279358579940      -0.152510936543827     
 -9.344725116825860E-002 -0.469576559033819      -0.396593908817179     
 -4.630718353712308E-002  0.283170748796504      -0.121378957752756     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.77977755736901       -9.89378888083850       -15.3516733080665     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.24842939205721       0.322542988927288        5.39324326146499     
**************************************************
     Configuration num.     29
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.706685520198346E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90787003630377       9.612085274243196E-002 -4.620621799620533E-002
  3.867826921029785E-002   7.93946071059649       1.758333238838197E-002
 -1.598419811476337E-002 -1.642038830230324E-002   7.86730892068999     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.116552834523032       0.196028500256735       2.488394376036980E-002
   4.13855223931830       0.142977146928936        7.83924526823178     
  0.246832919453503        4.11624160286902       2.333691410915445E-002
   7.83484767515881        7.83053460099796        3.90919204038490     
   4.10428529329451        4.23393304773406       2.575581488366823E-002
   3.77737627279306        7.86520376880673        3.98827410551420     
   7.77916062233098        3.93126819982207        3.93624667793479     
   3.87318350704118        3.82750553747758        3.95496989692777     
   2.02141262637623        1.99152801750605        1.96364845492495     
   5.97269690806738        2.06050653907706        1.95523912762543     
   2.05025179485411        5.93330570721473        1.98420753526407     
   5.97635385750790        6.02730071180044        1.98586409652960     
   1.96533311657660        1.99347744234440        5.88520002961487     
   5.93842594920453        2.05855696355696        5.87416471693483     
   2.02388159530839        5.95379988113906        5.95027597289433     
   5.95292057954505        6.03298916561561        5.92524425263184     
   2.29179469541732        1.66778148439640       2.087638003942337E-002
   1.71291081972083       4.470935444898648E-002   2.32536365309881     
  2.765493696878735E-002   2.26194744301369        1.63339192854612     
   5.55209953768203        2.35814645770343      -1.246953737337212E-002
   6.25553519470019       0.120030899365142        1.60320476090792     
   3.98134991457832        1.72612692801785        2.37350027307009     
   1.68450724770032        6.22678368963212       1.108098173011945E-002
   2.34318040269841        3.95547275430195        1.67680782489035     
  4.187474400575587E-002   5.61944706882877        2.33352462779952     
   6.25050926968289        5.69067459400330      -1.678439048578040E-002
   5.66366193389781        3.99952570801420        2.25651777211602     
   4.02948286332028        6.32869209270224        1.66410778882956     
   1.73432499403836        2.36771936761741        3.93826295064768     
   1.70602404441589       2.589883804277146E-002   5.63382636498882     
  5.723714596556975E-002   2.28811643440596        6.29521231066531     
   6.28308004053539        1.82007765876528        3.93582119258257     
   6.22672936003799       0.168461967265854        6.22676825533447     
   3.95390759425449        1.79625903910023        5.55495621297420     
   2.41441799543384        5.67769756488146        3.99663159367342     
   2.27118000635809        4.00569110347105        6.30753169289478     
   7.89009858990076        5.83814188173044        5.64777878540248     
   5.77115682159228        6.37787501214297        4.00602434926412     
   5.70856821959847        4.03879548896005        5.63306565107661     
   4.04385502738328        6.25884594437421        6.25614784004510     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.143787284578     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.404508836325047       8.992814389531804E-003 -0.126461430204268     
  5.677564378043352E-002  0.423376904850973       0.309807675322482     
 -0.269430496686726      -4.510505267280238E-002  6.741913371588053E-002
 -0.104861417719847       5.969248045100955E-002  0.211385724648710     
  0.392246266359925      -0.242800738183265      -7.180923618154611E-002
  0.278835212659304      -3.529037449974925E-002 -0.246656353970325     
 -0.329682338623231       0.229126908813753       7.305945747972185E-002
  0.267809298081404      -0.354450591283367      -3.755649282502029E-002
  5.578512426175584E-002  6.385294254335505E-002  7.351236154747470E-002
 -0.390003743278311       0.122933258368314      -0.153535487840280     
 -0.122931410586925       0.437855283800617       0.168513686560493     
  7.845437705834482E-002 -7.490832711210413E-002 -0.115884266553643     
  0.381496698691878       0.247765486706541       0.580564504654278     
 -1.704098173529364E-002  0.474418626727491       0.441109437090263     
 -0.241243277663230       0.179079678149523      -3.334577633512121E-002
  0.549141539223093      -0.117046411146782       5.706187813734260E-002
 -0.124845571527487      -0.190453132712030       0.151194986820828     
 -4.083864022969799E-002 -0.262573064038481       2.028688286241988E-003
  0.241652388757978       1.414567559869589E-002  0.255153663648427     
  0.126637198314092      -0.450745436221609       7.561265199274773E-002
 -9.182952374908707E-002 -4.026625490954002E-003  0.290934580188472     
 -0.159452881210223       3.041150119336103E-002 -0.319314464878451     
  7.184994884061728E-002  3.726999398201576E-003  0.165891259301835     
 -0.203343591586794       9.280937802626127E-002  0.122846096587126     
 -1.393983153025839E-002  0.202494243714478       2.461287990315253E-002
 -0.177028308732158       0.170521468913958      -1.133043853244240E-002
  0.102883932332230       3.624669552623884E-002  0.225642746039791     
  2.978559391016650E-002 -0.216955373130576       0.167900635748127     
 -1.137755184746587E-003  4.311273191047967E-002 -6.085468307873693E-002
  0.148724194238455      -0.378623430191094      -0.289726857026576     
 -0.163040461136621      -0.153240577620127      -0.360751124215760     
  0.485417704154480       3.559870224454021E-002 -8.493832388841535E-002
 -0.288137844336961      -0.387714296851793      -0.119721814308727     
 -0.288601894738339      -0.162691700624439       6.361596889446476E-002
 -0.310000134715691       0.382067194679849       6.795218406175953E-002
 -0.171352384201856       6.295104246651685E-002 -0.457336983293264     
  0.240114173516107      -0.260681263011728      -0.425733542581217     
 -0.277702025125235       0.207526753828793      -0.243316574347463     
 -7.225095867669674E-003 -0.351750298845553      -0.331442536365509     
 -0.115755959058115       0.164325216262528      -9.713683880236755E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.40566604331676       -12.9401878076501       -16.5499572793921     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.42115525268900       0.451315319353454        6.09645530537913     
**************************************************
     Configuration num.     30
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.706685520198346E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91059340076332       8.835058350709096E-002 -4.255341017564241E-002
  3.869593433177897E-002   7.94274929904775       1.677724247052988E-002
 -1.598052289127541E-002 -1.641661278623251E-002   7.86550000176051     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.115866417466894       0.199154366586308       2.240901749354106E-002
   4.14407027385204       0.140124014988881        7.84023120665091     
  0.247415207995458        4.12203753086428       2.182840103620062E-002
   7.83486450368814        7.83001501396037        3.91551842918696     
   4.10842736019443        4.23302029138211       2.344211946109418E-002
   3.77710980257041        7.85971453851584        3.99010050682685     
   7.77894967378896        3.91983472511826        3.93975532902229     
   3.87315453805060        3.82072895996149        3.95771805355114     
   2.01926192679580        1.99446924727765        1.96497681039124     
   5.98027337045429        2.05723894595408        1.95812402804353     
   2.04715238723898        5.93418390449455        1.98369427895067     
   5.97247810532869        6.02519308946792        1.98842837094322     
   1.96110205598956        1.98907616763070        5.89046995147878     
   5.94353687813771        2.05593466862373        5.87809322336306     
   2.02333801990757        5.95160577914778        5.95480424355729     
   5.95720413716998        6.03465989533149        5.92528976807586     
   2.28982199426355        1.65120643961037       5.247556611252133E-002
   1.72905755866955       5.410174670892234E-002   2.31583969048053     
  1.097926909925706E-002   2.26755202348848        1.62847709969908     
   5.55772349389791        2.33827609972004      -1.135832097997305E-002
   6.23970076037485       0.105779122513998        1.61654796643346     
   4.00750109675046        1.71956544692805        2.36623849042279     
   1.68780833420261        6.23787503478928       2.123770872707597E-002
   2.33154160421537        3.94762865615165        1.67378371722226     
  6.190867277982413E-002   5.62623951384780        2.33337584056582     
   6.25922768735692        5.68872200195164       3.291400221185556E-003
   5.66167164299106        4.01459811196567        2.25264966329990     
   4.03590017167435        6.33133253902367        1.67268237326145     
   1.74744934830958        2.37244605731682        3.91144122442048     
   1.71139965186659       3.871084884980579E-002   5.62051625962752     
  6.940290750021573E-002   2.28369137462986        6.27754565900042     
   6.28871744030135        1.80341899651769        3.94518268872783     
   6.22593561074540       0.137693359404075        6.23210049479604     
   3.94664031442539        1.79215532605133        5.54662920292034     
   2.41116839312502        5.70023021829498        3.99347817014166     
   2.25857587846082        3.99663153936407        6.29216152420808     
   7.89116415371457        5.82089694368630        5.61744301325892     
   5.77171496396357        6.37914940656686        4.00627889228646     
   5.69409297734930        4.01681132163546        5.62729897727673     
   4.05582336905209        6.27374373274314        6.25782836506674     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.184728329550     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.360677070500472      -1.948627060721410E-002 -6.857178710257812E-003
  2.741396652131778E-002  0.425502173705068       0.402840975030777     
 -0.262351280225993      -6.431522511927106E-002  0.101648914825582     
 -2.290577220602728E-002 -3.374024147266547E-002  0.126938257543875     
  0.373703796833430      -0.281227447974383      -2.520866993774840E-002
  0.298173241537487       2.975625308022847E-002 -0.301454486112184     
 -0.248246386240690       0.288101081788025       5.887497759327251E-003
  0.166902883755266      -0.289831202564466      -0.105618740856713     
  0.175377210956646      -4.718922517662739E-002  0.123961675643118     
 -0.546104732446905       4.829367505596074E-002 -0.111598533609372     
 -5.483392444889187E-002  0.503194490125925       0.254806721206859     
  0.208540528842039      -3.237600737790859E-002 -4.444604458786244E-002
  0.560930444829186       0.267767138419058       0.408682128332561     
 -0.123714148034323       0.241626679834563       0.418381362211725     
 -0.209867902806778       0.273304923396570      -0.189872084460597     
  0.547655395020397      -0.162071804179181       3.102548221440670E-002
 -0.167443678857913      -8.881322475481897E-002  2.901685507576781E-002
 -0.153388886717005      -0.207489913711508       5.688823180338148E-002
  0.252134543105760      -1.236978221727412E-002  0.248340864368118     
  0.105650547331757      -0.313041946814971       2.161700387645729E-002
  8.727540667995226E-002 -3.114651020024910E-002  0.217008742814640     
 -0.231338902191875       0.144110602375508      -0.297281330470713     
  3.959580318946627E-002 -7.691321271124170E-002  4.599670878455944E-002
 -9.880427272628295E-002  0.104091453480445       2.246050104393458E-002
 -0.173286685017922       0.187052089418650       2.060639575667038E-002
 -0.176355943759388       0.107807200417990      -0.189381445961715     
  0.117970110287014      -4.428223085849670E-002  0.250233163047747     
 -0.124599622194766      -0.312639892826702       0.101082201638045     
 -7.262057596854796E-002  5.869927456532784E-002 -4.283652244636805E-002
  6.002605578004854E-002 -0.432758094500979      -0.161220760230124     
 -0.326179567193247      -0.109805527400778      -0.237981864592432     
  0.487956107048542       0.130468109088287      -0.139209919862479     
 -0.203002906554638      -9.765088908343425E-002 -0.134067162055319     
 -0.234327732762681      -0.149183135227384       0.160250736522084     
 -0.193243233402876       0.214811082891860       5.526758035458011E-002
 -5.633633640367335E-002  5.369539502204328E-002 -0.318089337614497     
  0.165045486552611      -0.236008322823766      -0.210841231207071     
 -0.257123977689182       0.149857861984828      -0.279932825332991     
  7.502386972377961E-002 -0.175711986321511      -0.218157836684854     
 -0.169339558365122      -9.236160781961726E-003 -8.128719889357507E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.40962293323090       -15.1654590130776       -17.4192719022412     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.53132854777137       0.745981057544121        6.68830969151626     
**************************************************
     Configuration num.     31
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.706685520198346E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91305633643322       8.127112886529600E-002 -3.954703068205842E-002
  3.871309436533086E-002   7.94576474261675       1.556215819732721E-002
 -1.597556513335333E-002 -1.641151973685273E-002   7.86305982847783     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.115732634950167       0.202242191125815       2.026704784996874E-002
   4.14947269720905       0.138601951888458        7.84060794478613     
  0.247892565022968        4.12715887339652       2.049027950087217E-002
   7.83493547967580        7.82998113353167        3.92086679610493     
   4.11270020147481        4.23213696053689       2.079037580607336E-002
   3.77746294853844        7.85373777981957        3.99035100009411     
   7.77776290183492        3.90964505747611        3.94219287441227     
   3.87394525850002        3.81352093820197        3.95941180632749     
   2.01773511753322        1.99815854385037        1.96685581566449     
   5.98614977188654        2.05475321568410        1.95923329094202     
   2.04347064761926        5.93721850236576        1.98451259930645     
   5.96905446717152        6.02362615340674        1.99052536670325     
   1.95953682808195        1.98596754929758        5.89646625384121     
   5.94796814810338        2.05349205380212        5.88368231065276     
   2.02162113436340        5.95149094489467        5.95670494985422     
   5.96346069203796        6.03634468287375        5.92468002536442     
   2.28392914808104        1.63437601430743       8.351450610453565E-002
   1.74209936938998       5.835602428057945E-002   2.30633311961632     
   7.91150285195357        2.35316070928138        1.58618173173483     
   5.56357814756967        2.31452130850399      -1.002920984951781E-002
   6.22444958485576       9.198279961816996E-002   1.63353287144288     
   4.03054886689584        1.71357317783766        2.35338184308562     
   1.69207704113849        6.24741516404575       3.318661269083676E-002
   2.31976423502216        3.94205673717172        1.67134483685414     
  7.841282831868016E-002   5.63791062881189        2.33234815064794     
   6.26408026872479        5.68778289126008       2.395653674804576E-002
   5.66082336762397        4.02772846978587        2.25150262932817     
   4.03772447468707        6.33047303083432        1.68135752529641     
   1.75864496813319        2.37871803188312        3.88508980036766     
   1.71780460839858       4.689968034283294E-002   5.60281412744558     
  7.698992044846019E-002   2.27604556026214        6.25656836753793     
   6.30030741338688        1.79018814532998        3.95140256569004     
   6.22027429717065       0.106622235564540        6.23510601942867     
   3.93634677471975        1.78552042074115        5.54068285500273     
   2.40519665540848        5.72789717175636        3.98891501393434     
   2.24586345709518        3.98781745669017        6.27176534441466     
   7.89572031064801        5.80056634018761        5.58038987878205     
   5.76880176341457        6.38240323831383        3.99820871974037     
   5.67948210688828        3.99165295696015        5.61687829983745     
   4.06584966229442        6.28924304897534        6.25727934336499     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.187523493027     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.301313489334916      -2.469673517002794E-002  0.132189516762671     
 -1.175512479027239E-002  0.416620381030677       0.498607075888952     
 -0.246023520594656      -0.107599406820857       0.138130362127112     
  4.827887286271247E-002 -9.658791459227441E-002  1.934736338852457E-002
  0.340954856757644      -0.311498335796233       2.770326579920672E-002
  0.317569074113962       0.113106787488808      -0.356153740720234     
 -0.168390012289917       0.292736911388603      -7.015557859159413E-002
  5.644786135919726E-002 -0.230465600486464      -0.177204849463493     
  0.240709621454061      -0.180051879914836       0.168317008243437     
 -0.645565400225549      -4.751368482178896E-002 -4.252783178040964E-002
  7.997176859300778E-003  0.551863326459880       0.338031203573137     
  0.287406991320291       2.371806103706200E-002  3.787586251836136E-002
  0.673225610016701       0.255362592144722       0.237344044865561     
 -0.196217049352400       9.358260136100048E-003  0.336995023216148     
 -0.160643175623668       0.346170503469883      -0.324782839662744     
  0.481680122725310      -0.199387394732029      -5.221168677897518E-002
 -0.182744573441956       1.233840128616596E-003 -0.146221417609073     
 -0.247205355156150      -0.145356349349567       0.117524915755618     
  0.257284623861085      -2.052005032720934E-002  0.206135354408168     
  8.387138400556650E-002 -0.144440309569213      -3.995655852230238E-002
  0.259450979476324      -5.116796910593483E-002  0.100278998334986     
 -0.294801858015169       0.245402441295397      -0.235439929068587     
 -3.170711738655379E-003 -0.161119245612182      -8.041129201685063E-002
  4.396715972363624E-004  0.160633531629464      -8.933354554053535E-002
 -0.275382954831896       0.147044931465798      -8.641297127966340E-003
 -0.144807126712096       2.514077898279353E-002 -0.375126712371180     
  0.118033686605782      -0.109965697950543       0.251228934591457     
 -0.250901034181322      -0.386376980054097       1.946201310405109E-002
 -0.123736670959178       7.442943280149848E-002 -1.567653355919613E-003
 -3.004979270743907E-002 -0.466878718548757       3.752982231813374E-003
 -0.451901636983175      -5.759722760544348E-002 -8.790665741146465E-002
  0.429037515355801       0.213678691562325      -0.154107930093118     
 -7.918114682121437E-002  0.189861488389102      -0.129800225831669     
 -0.142467548486558      -0.127337336625395       0.227174769195487     
 -7.639549454738331E-002  1.460345862927261E-002  1.024279138606388E-002
  5.854334898755707E-002  8.352794445980181E-002 -0.153514573107393     
  5.466734114564182E-002 -0.179252158318814       5.509326983944517E-002
 -0.214991459080673       7.033218589271807E-002 -0.234060899366232     
  0.149406024939005       2.114053815203740E-002 -8.123922557481016E-002
 -0.211750664087987      -0.202724130621373      -7.567255532936351E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.27401350282023       -15.4519370948332       -17.6908813171826     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.47416708318674        1.13094469873540        7.17258171291608     
**************************************************
     Configuration num.     32
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.669528765992830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91698940891101       7.132824067561228E-002 -3.519395421846608E-002
  3.873637043825612E-002   7.94982376946174       1.383885145493135E-002
 -1.596677914923187E-002 -1.640249399344513E-002   7.85873542942201     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.116254990502908       0.206997817988244       1.687504232220695E-002
   4.17306359402030       0.153633712592848      -1.721208431932604E-002
  0.247382008709794        4.13438344045145       1.981746507063466E-002
   7.83647936935772        7.82903136040061        3.92875361177739     
   4.11912651897489        4.23067881699590       1.654597444794935E-002
   3.77836523330720        7.84518013365591        3.98974971647768     
   7.77604859143246        3.89518704736507        3.94467434594727     
   3.87583725288986        3.80291375622115        3.96137070571785     
   2.01670176092968        2.00303333556885        1.97106027693784     
   5.98976573365074        2.05213051373772        1.96020716423385     
   2.03828383196335        5.94553881590015        1.98884598173973     
   5.96653823740874        6.02121483670026        1.99253132667937     
   1.96352576170859        1.98388335221766        5.90510118677118     
   5.95283857732602        2.04934256181220        5.89392641793723     
   2.01821598894973        5.95348101431296        5.95490874810825     
   5.97609989829321        6.03885027649523        5.92368201760862     
   2.26738384857770        1.60873930324720       0.123241024380561     
   1.75274628675684       6.196883415714855E-002   2.29612453300738     
   7.90485036481452        2.34718553023076        1.58992335410361     
   5.57269853114270        2.28001279689208      -8.404213101313699E-003
   6.21093140941813       6.970252758510309E-002   1.65671415997858     
   4.05853551321561        1.70967656187535        2.33283230579502     
   1.69928202949973        6.25496588570081       4.791437566105025E-002
   2.30339664091520        3.94070183939706        1.66657434740217     
  9.461632658480432E-002   5.65722028655353        2.33105175727838     
   6.26651481347571        5.68467278121047       4.591906597181276E-002
   5.66217021410180        4.04097149916285        2.25579617776146     
   4.03415843864945        6.32096931805637        1.69223919113763     
   1.77524682253660        2.38962446190695        3.85072745240154     
   1.72330020077382       5.030242173579208E-002   5.57832300525046     
  8.125155780619674E-002   2.26287698306448        6.22730763045466     
   6.32598184658241        1.77837602736798        3.95876361160155     
   6.20919977327232       6.459964713355053E-002   6.23497027220810     
   3.91695796703480        1.77509806635572        5.53462806749874     
   2.39444995630850        5.76899892868813        3.98140548620120     
   2.23169152008809        3.97432592694157        6.23854353637340     
   7.90465060876385        5.76706377757981        5.52866140454908     
   5.76048245249169        6.38791738096836        3.97702187555072     
   5.66185488184186        3.95938467601949        5.59776901935538     
   4.07481888701932        6.30441449908835        6.25428689310871     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.113222485874     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.253049388816270      -3.487235438581223E-002  0.309684037982516     
 -0.105566179004418       0.346137160918221       0.605261537661355     
 -0.168268799529635      -0.183688294054343       0.176464893753010     
  0.136200419702909      -0.155848369568602      -0.141936382134682     
  0.239784455267373      -0.309135935438035       9.888030370953088E-002
  0.320728544201869       0.208915241350767      -0.429201866056070     
 -6.000712242966010E-002  0.251515886897936      -0.187481070212819     
 -0.104046574028274      -9.785828401472019E-002 -0.281004600057508     
  0.245129048260091      -0.318925034827788       0.178335641072029     
 -0.625229246635590      -0.185655154162871       5.828816226447285E-002
  6.451640021833711E-002  0.568807426781037       0.392739535245490     
  0.337288742426870       0.101618260273174       0.145625495708926     
  0.655629854884966       0.183487416017693       2.034511328005764E-002
 -0.224725260809578      -0.273581113720680       0.132669707370037     
 -8.437057524773343E-002  0.395436616628032      -0.441379213813263     
  0.290344047072374      -0.290425676113873      -0.213682684435338     
 -0.116281245646760       0.104727702314080      -0.479995984591382     
 -0.318625510556144      -0.108547077584718       0.209619521120832     
  0.269012923779366      -1.048459362094488E-002  0.127228978519552     
  4.502406454583901E-002  7.476715521050407E-002 -0.136821975678792     
  0.395495324354943      -0.100241422452095      -6.204555896500339E-002
 -0.428603597691268       0.325905068676623      -0.126613435762007     
 -9.001644546731431E-002 -0.236483521228879      -0.229848295516678     
  0.124572897905668       0.235150030093971      -0.235353205890529     
 -0.371239748152994       7.001376400833155E-002 -6.431549760778284E-002
 -9.851896370056862E-002 -7.514492744630445E-002 -0.418887485456509     
  0.117796253439314      -0.105922798395092       0.195856193259492     
 -0.331205184964943      -0.408943734744194      -0.110394334548534     
 -0.183182168389003       8.181127643632645E-002  0.151678936660910     
 -0.125302704682821      -0.443978187513839       0.226401783376985     
 -0.464876093117090       1.752256230973455E-002  0.126234970975847     
  0.257129367847023       0.284824181586206      -0.123404021217409     
  9.137912074630006E-002  0.533415251555250      -0.108419884141689     
  2.864929520993639E-003 -9.633317422849848E-002  0.321481117019204     
  7.709065565881669E-002 -0.266592664056463      -6.376732648515362E-002
  0.194831345866184       0.168905290543635       8.182219032478644E-002
 -6.271062679619127E-002 -5.079316361980410E-002  0.426311533907320     
 -0.124779066707048      -5.100900489503896E-002 -0.201779745961104     
  0.231670272916232       0.292653692284148       0.129878782535906     
 -0.265538254302909      -0.417640189723384      -6.784202107931335E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.78741207098762       -13.4493029751590       -15.6354987544360     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.469341059069010        1.22453143255924        7.52212896922229     
**************************************************
     Configuration num.     33
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.669528765992830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91937005502974       6.523809361082503E-002 -3.199891475366168E-002
  3.875239213325306E-002   7.95246468110232       1.228347002506418E-002
 -1.595943482633830E-002 -1.639494925251153E-002   7.85512060579186     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.117724605950562       0.210445938135956       1.423733008403258E-002
   4.17836443200342       0.153075466885053      -1.182768791573871E-002
  0.246178957661032        4.13918525651600       2.027516655879315E-002
   7.83738694409623        7.82860187522678        3.93394895164694     
   4.12397044542875        4.22929844871716       1.382403941494876E-002
   3.77939825406917        7.83962288425789        3.98807589615652     
   7.77394936590081        3.88600334498965        3.94593224476446     
   3.87707857512923        3.79534405332545        3.96221300001593     
   2.01601310322876        2.00640998814764        1.97485063774077     
   5.98899679045626        2.04998163148357        1.96203676154231     
   2.03594500537307        5.95475750734114        1.99387482459996     
   5.96599899969081        6.02047608864809        1.99423996240223     
   1.96993848384281        1.98430408715736        5.91077025109667     
   5.95435262884855        2.04568012383453        5.90121397868306     
   2.01566353334654        5.95707406711298        5.95024413993930     
   5.98633143033543        6.04035054321009        5.92339158945570     
   2.25295350083431        1.59088436940787       0.142708686355806     
   1.75393339492625       6.519953839047171E-002   2.29170433045116     
   7.90414489385656        2.34158138877811        1.59430474372671     
   5.57854721618839        2.25611033642248      -8.175816000137677E-003
   6.20860906713809       5.137205560691264E-002   1.67117005484132     
   4.07179437554591        1.71278297656628        2.31917532980117     
   1.70288967518551        6.25673106735783       5.394411314204305E-002
   2.29125817546305        3.94286895041701        1.65784533027914     
  9.795485794518952E-002   5.67182109032065        2.32810929966319     
   6.26712692759874        5.68245952952553       5.387084260696632E-002
   5.66444429944753        4.04718250014797        2.26257543988534     
   4.02653637753985        6.30765904259637        1.69771001788601     
   1.78294422590640        2.39620864339048        3.83140138664546     
   1.72521411172071       4.771986336854316E-002   5.56413581283922     
  7.909026715080951E-002   2.25378591256896        6.20958250682502     
   6.34867018781226        1.77531423935176        3.96084231202118     
   6.20059174345881       4.219433204646222E-002   6.23328508131375     
   3.90045843675537        1.76550326860862        5.53462464286751     
   2.38706130892636        5.79591871010201        3.97381543838202     
   2.22635213250494        3.96610995398218        6.21354871348973     
   7.91143497580669        5.74306350700418        5.49845205117307     
   5.75125145866904        6.39020746932848        3.95444350020405     
   5.65329699141278        3.94503297606792        5.58286342764741     
   4.07681329855666        6.30758812781960        6.25105353761752     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.047290442635     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.255927681900164      -3.339511472451016E-002  0.426156846798847     
 -0.189545398976639       0.261191313301869       0.636335955958151     
 -7.647715713962867E-002 -0.241004988807939       0.213060554432781     
  0.198230386173554      -0.186890171468193      -0.257390030470379     
  0.143190235828106      -0.267271270948431       0.144288509718571     
  0.292079750714414       0.255414189433095      -0.455632275745900     
  1.118244030495684E-002  0.213089390137528      -0.260490761332415     
 -0.199868834733599       3.508499873603005E-003 -0.328814689036491     
  0.198053205053969      -0.373551909848379       0.119166408332419     
 -0.510198157265986      -0.249233858967982       0.105135245775341     
  4.458011769528714E-002  0.524118688876836       0.342565293616299     
  0.346101591396149       0.118086650818090       0.180321452912891     
  0.499387224237063       0.101841314056407      -8.449102599462079E-002
 -0.189811487280686      -0.388914987483424      -3.378732621764340E-002
 -3.068214202585700E-002  0.386970598877172      -0.470741739410178     
  0.113056620210772      -0.371327530964330      -0.334403630922014     
 -3.698661306965555E-002  0.151820512338314      -0.662629021630623     
 -0.312221745854076      -0.120335351349007       0.262937543152864     
  0.235431773444136       8.993051017038144E-003  6.903081631665117E-002
  1.585910674960255E-002  0.206120020232124      -0.142688149263499     
  0.397670725468554      -9.854589934139941E-002 -0.153606283464285     
 -0.499088860003974       0.320362125690827      -4.531857133594756E-002
 -0.144150882023340      -0.256939121446269      -0.283880735729565     
  0.189557917123618       0.265614745474818      -0.282234849123342     
 -0.389559959661306       1.760763026399022E-002 -8.706351534416337E-002
 -9.228859653529821E-002 -0.124358224808781      -0.317987862529049     
  0.124570549286602      -7.606746133461890E-002  0.119658507403491     
 -0.291219010675373      -0.361010804740862      -0.193573253004413     
 -0.191402186936127       8.898334002348594E-002  0.265779134595781     
 -0.170118568491602      -0.374134000915327       0.341280090809295     
 -0.391809693855769       5.919788957633230E-002  0.247761053469870     
  8.450403183696661E-002  0.297773743851554      -0.101799229142734     
  0.182933727100298       0.683333700451243      -0.110299767690045     
  0.171177733493616      -7.343104005770217E-002  0.339982521022399     
  0.159014988495987      -0.431129732864968      -9.554030031557209E-002
  0.262611149250589       0.223827959511552       0.221351142798973     
 -0.129294775467350       7.167500422135537E-002  0.631681353524560     
 -4.594690468545036E-002 -0.112141729437423      -0.142391765879258     
  0.253135106997873       0.390738235160823       0.263560048052424     
 -0.269249914353743      -0.496711137177085      -6.360793429802804E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.42499871522312       -12.8366651512110       -14.7351589904454     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.62450226443986        1.11229405524842        7.62349462453467     
**************************************************
     Configuration num.     34
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.669528765992830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92156395513731       5.924923289194425E-002 -2.917527622189992E-002
  3.876500843861839E-002   7.95437818086446       1.065806165355898E-002
 -1.595131762863200E-002 -1.638661054600585E-002   7.85112537868765     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.119847884615423       0.213416993193161       1.186924282701466E-002
   4.18299493366688       0.152477253687198      -5.318467951242462E-003
  0.244457818039046        4.14319578781963       2.108065367460248E-002
   7.83813582715476        7.82714067160917        3.93798244661292     
   4.12894392759738        4.22718006068989       1.087247166253913E-002
   3.78097121443771        7.83341366652581        3.98527561719299     
   7.77163767300599        3.87673701019734        3.94591942477646     
   3.87853732018599        3.78752085558570        3.96220226325407     
   2.01611595452806        2.00863179802998        1.97909231235681     
   5.98628489428420        2.04760190597895        1.96427835206540     
   2.03419063971404        5.96570865069055        2.00062026568453     
   5.96659052534317        6.01942941567122        1.99656876510004     
   1.97940278625784        1.98508071253647        5.91625941277124     
   5.95507249329385        2.04026802155401        5.90686842319020     
   2.01377903170033        5.96173979216258        5.94317296096343     
   5.99751565064046        6.04086883641637        5.92153040938200     
   2.23803485408589        1.57805667653583       0.152688269286310     
   1.74838426013934       6.819108147539076E-002   2.28984575550629     
   7.90630372298247        2.33649677918342        1.59847788129924     
   5.58346694925532        2.23531384287131      -9.301252272203620E-003
   6.25036944906623        7.98730918135984        1.69235234415805     
   4.07949873222516        1.72013106322223        2.30411697715594     
   1.70280977409948        6.25413618449094       5.534192797715443E-002
   2.28200624116645        3.94821522953957        1.64487310977506     
  9.241888606477165E-002   5.68512296874533        2.32262576925978     
   6.26571077950379        5.67718738922786       5.668647119214994E-002
   5.66821881340784        4.04949181597887        2.27090904961189     
   4.01454368505102        6.28942821466928        1.69967684213439     
   1.78968095359283        2.40193375713152        3.81585097779313     
   1.72519679910495       4.118345523997879E-002   5.55488764198567     
  7.339509005368690E-002   2.24484134398967        6.19643101316992     
   6.37265002634646        1.77691826941565        3.95944852753364     
   6.23237977266069        7.98252488400108        6.24200091962312     
   3.88501719156427        1.75217569377598        5.53831077967566     
   2.38138921780427        5.81503550042920        3.96396442239504     
   2.22526321748929        3.95918255530086        6.19003748766671     
   7.91767787094366        5.72040898737396        5.47549096903154     
   5.74112022004739        6.39185108371084        3.92844762877708     
   5.65027050533141        3.93812616953254        5.57147130563627     
   4.07414473054779        6.30283415855232        6.24706745202210     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.003083288313     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.252433937661507      -3.053887952185238E-002  0.507830088438572     
 -0.262554526278160       0.163690034312645       0.611081161120246     
 -7.714841875136680E-004 -0.283586428075145       0.226113417955207     
  0.234103462108999      -0.201223634430321      -0.346562852299920     
  5.298567528112148E-002 -0.211510591359052       0.169150318472431     
  0.258427178914490       0.293694568740653      -0.451425049717182     
  6.739795488360563E-002  0.177446977182634      -0.318525859147211     
 -0.259148709866260       0.114979255454564      -0.356602656135346     
  0.126993379033675      -0.360167245485827      -2.766793990602573E-002
 -0.329489530410283      -0.275909497988024       0.104627707645393     
 -2.886855487526706E-002  0.415022445948794       0.197107536306833     
  0.334888691986080       9.104397157364535E-002  0.141848699152898     
  0.230280640928790       2.251649452289599E-002 -0.141284143955657     
 -0.123116501098982      -0.410317870252592      -0.179249914217155     
  1.352884590530523E-002  0.330154709054671      -0.453313174186093     
 -9.096670276969471E-002 -0.462296959173620      -0.397566832124186     
  5.680857235012812E-002  0.172633301091030      -0.767543199506134     
 -0.255880352763749      -0.154453977719778       0.293900024395790     
  0.170554329624870       2.082780648577697E-002  2.797057854265836E-002
 -1.125606000709575E-002  0.302318490008551      -9.172647608996780E-002
  0.343003693948213      -3.049141167998526E-002 -0.227337092809918     
 -0.551007722433796       0.258362379412531       5.051459926014978E-002
 -0.180968275569628      -0.243014044319971      -0.268319084506243     
  0.215947489685340       0.256277097219967      -0.264783696829347     
 -0.342665036765823      -2.159883754934788E-002 -8.447624974065936E-002
 -9.458179412634606E-002 -0.148037646627346      -0.198295242557587     
  0.123750439282661      -6.603623292495167E-002  4.807707073154691E-002
 -0.179493090858404      -0.262565517729174      -0.246824131614614     
 -0.184405922532620       8.295721752581758E-002  0.402474528329622     
 -0.187931138336636      -0.271864101507330       0.407174285335756     
 -0.246108513899735       9.152083778565547E-002  0.323773889425044     
 -0.108197500411484       0.270312441074512      -8.896820832314879E-002
  0.231678642772845       0.738557372190376      -0.133973662133861     
  0.369723333933148      -4.454148573913733E-002  0.315356237938118     
  0.206987725035248      -0.533976169796728      -0.110540411265406     
  0.302539595146392       0.261474819809308       0.315866900293690     
 -0.157259388820118       0.203950929531466       0.766520021701449     
  1.833261129166698E-002 -0.139036605850151      -1.531966618313885E-002
  0.241314520017791       0.396795286624248       0.347406501291208     
 -0.240751322880356      -0.496158456288567      -6.902024643110685E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.33900325892835       -11.7256714731406       -12.5137113972285     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.87241021430908        1.17046144006030        7.18170905788148     
**************************************************
     Configuration num.     35
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.669528765992830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92365917909652       5.404807640903234E-002 -2.643937159475754E-002
  3.877804096103414E-002   7.95638796889870       9.059017622631140E-003
 -1.594357273605703E-002 -1.637865430446804E-002   7.84731339754443     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.122142795917015       0.216462662847460       1.036064302992606E-002
   4.18718876751807       0.152270544502920       2.623070842776640E-003
  0.242475547342554        4.14660118669699       2.191242959829404E-002
   7.83886934955069        7.82610154362032        3.94129724089806     
   4.13430434554031        4.22575556373886       7.858147821596009E-003
   3.78342341615423        7.82787512394035        3.98147056816337     
   7.76951508966877        3.86858922566071        3.94522637544699     
   3.87911577502976        3.78066453781712        3.96156369548317     
   2.01689353032035        2.00946707474817        1.98274618463805     
   5.98198304837230        2.04468934762402        1.96795156620266     
   2.03278670107206        5.97894827780436        2.00872804010663     
   5.96817924057649        6.01906667439746        1.99978464001133     
   1.98909602793461        1.98639532535924        5.92085488090865     
   5.95585737439644        2.03308388349420        5.91179599621582     
   2.01224281146039        5.96779910226764        5.93451387762238     
   6.00834222580413        6.04118193017615        5.91787344938061     
   2.22503468304545        1.56774828220047       0.151655783814966     
   1.73824137233888       7.055623853363205E-002   2.29060011662646     
   7.90911498163725        2.33303988236854        1.60289061131775     
   5.58774009241279        2.21956024965324      -1.061081591663622E-002
   6.25984199995959        7.97366708004360        1.69772935464495     
   4.08105924102074        1.73099347465695        2.28848160000169     
   1.69909886388269        6.24940443330808       5.338599160243881E-002
   2.27508202895776        3.95542413834190        1.62918410248948     
  8.095271640952817E-002   5.69771462174493        2.31522326525501     
   6.26163834039967        5.67118356173222       5.588505429988160E-002
   5.67287906518952        4.04926525234465        2.28000569534936     
   3.99892626180125        6.26713161795056        1.69795649615813     
   1.79650816080691        2.40665001748962        3.80674623325586     
   1.72375318056938       3.208389969790142E-002   5.55282595862410     
  6.531428174045631E-002   2.23535704976108        6.18920903574687     
   6.39587688346407        1.78466944498104        3.95582479881850     
   6.22905113481264        7.98107739901235        6.23696165306458     
   3.87316628610519        1.73891409414187        5.54544973708213     
   2.37823241862834        5.82610586099057        3.95097098904513     
   2.22785955895373        3.95466343238132        6.17081226037273     
   7.92064222061746        5.70285068884034        5.46329758499012     
   5.73357248013053        6.39236593065888        3.90345328836841     
   5.65069718482475        3.93818552147149        5.56234597461927     
   4.06764199407438        6.29130965759667        6.24232419101887     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.990618626980     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.243620649795817      -4.388042604194333E-002  0.548755132701105     
 -0.321028516270223       4.994520613910874E-002  0.530526046365991     
  5.029235791235156E-002 -0.297142187015497       0.228309067692443     
  0.241470562182198      -0.201027143275094      -0.398659347000714     
 -2.351332878634638E-002 -0.158178570027169       0.179762706759587     
  0.218210634282487       0.322023267198185      -0.410253002458659     
  0.108527997781771       0.167630527904419      -0.358572551094841     
 -0.269760817280969       0.224774623290248      -0.361730574684687     
  4.080797973749348E-002 -0.285288863155208      -0.222224590371357     
 -0.115781336017587      -0.251179424421872       5.912981877035381E-002
 -0.148890362059978       0.248986852024677      -3.205635916794245E-002
  0.319133922153081       1.528776926758129E-002  2.961343622035496E-002
 -6.460847691588770E-002 -4.416078239097815E-002 -0.162573649010444     
 -5.426997901759486E-002 -0.334014507909887      -0.303428359969973     
  4.760766998431971E-002  0.231637912081553      -0.394440269013994     
 -0.289634780715086      -0.538615794723634      -0.399060645467554     
  0.143953268322469       0.186763034995723      -0.735531983202052     
 -0.158422149460811      -0.179894396530553       0.306288045800882     
  0.117898418319281       2.291867184592375E-002  6.074725891260825E-003
 -3.699269566028009E-002  0.355021210763224      -3.154570579831919E-002
  0.221948440845526       4.085546323487928E-002 -0.264548118136438     
 -0.578914268543880       0.144998069836885       0.148153505123564     
 -0.202465030783724      -0.202755176759354      -0.214474273758952     
  0.207211780041873       0.195088187617630      -0.197829127302680     
 -0.235185579580906      -5.406984787854398E-002 -5.201844283517502E-002
 -9.711430879466691E-002 -0.148906583787585      -5.682961811749842E-002
  0.117870909544440      -3.823519897197144E-002 -1.298811868947611E-002
 -1.808536748671765E-002 -0.102666309929329      -0.264753691780862     
 -0.175656440004182       6.165983012948402E-002  0.495632453830230     
 -0.181935266451992      -0.194617746227498       0.400561509863332     
 -7.995354890264872E-002  0.128117599275189       0.351654634563553     
 -0.295078495712422       0.191297217001711      -5.572747980841056E-002
  0.223045149743379       0.683577119324724      -0.168322556677739     
  0.567841522909769      -3.484151137601274E-002  0.254356869598037     
  0.219783564894323      -0.572621182115468      -6.091657572088893E-002
  0.304284021354725       0.308073209012638       0.362370434092856     
 -0.109542645692467       0.312269300502438       0.814411379803538     
  4.200976664922659E-002 -0.114147956094057       0.129837416112403     
  0.217699238807331       0.317713759089769       0.396183204669023     
 -0.200164653759480      -0.403634451231612      -7.371657699138294E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.46888694229195       -11.5654476271687       -10.9929451455401     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.96757436753558        1.18571315272725        6.63470680259516     
**************************************************
     Configuration num.     36
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.669528765992830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92550354985987       4.839422408912313E-002 -2.373744294774847E-002
  3.879421141500051E-002   7.95903913557175       7.454785400587050E-003
 -1.593571595725770E-002 -1.637058312330783E-002   7.84344634675671     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.124951289051744       0.219058250030404       9.828066117915740E-003
   4.19061747638128       0.151590985091161       1.166343136915312E-002
  0.240382367678644        4.14950920278378       2.275883025822682E-002
   7.83927447146896        7.82506028727567        3.94408752726559     
   4.13960285923142        4.22444298469749       4.933863040749863E-003
   3.78606568455433        7.82313778877343        3.97664876718463     
   7.76773839806382        3.86042963198668        3.94383076039287     
   3.87869608025744        3.77402496701441        3.95981201693774     
   2.01720040295833        2.00966526906978        1.98440461796030     
   5.97771619272964        2.04063781889749        1.97304917701758     
   2.03142365928368        5.99398533600367        2.01581953768519     
   5.97027095665151        6.01883643480685        2.00398731048779     
   1.99888007764138        1.98702582761693        5.92420618631346     
   5.95611767013331        2.02390570461037        5.91581874031347     
   2.01132399448949        5.97535445877243        5.92368858859074     
   6.01793750071724        6.03902867137380        5.91182346735340     
   2.21516794334261        1.56128008924349       0.141356886377458     
   1.72500483748200       7.245794841249784E-002   2.29460992385938     
   7.91072403142650        2.32870798370705        1.60799855539174     
   5.59131646194048        2.20801983058026      -1.104268579714627E-002
   6.27324432734237        7.96320084527727        1.70030133519352     
   4.07692221941494        1.74335873015236        2.27500986951420     
   1.69299591697415        6.24167961311016       4.769048622694754E-002
   2.26989141385333        3.96506651993720        1.61099442172710     
  6.698675661313688E-002   5.70846445968412        2.30741917261277     
   6.25416018667532        5.66424225642522       5.278103556861491E-002
   5.67573994779253        4.04689342326002        2.28969575078369     
   3.98274699600263        6.24374843132265        1.69219130833601     
   1.80116905956031        2.40952660203460        3.80434637693921     
   1.71927866402563       2.057878510424034E-002   5.55840121508567     
  5.911454813815423E-002   2.22715342015504        6.18698863089366     
   6.41416803460318        1.79639756384783        3.95088766193716     
   6.19074516264411       2.956214735263563E-002   6.22296796890542     
   3.86826983117641        1.72538637607288        5.55669463578910     
   2.37932402982081        5.82948558143446        3.93668831123912     
   2.23299298172192        3.95432130958762        6.15601207226860     
   7.92107658545444        5.69072661068787        5.46344890824427     
   5.72829486891880        6.39119358251474        3.88342066382140     
   5.65373658389865        3.94404290352464        5.55777794659128     
   4.05852708454595        6.27395124833538        6.23667651173133     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.003711390353     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.234195896048631      -6.920964391984041E-002  0.545510306144637     
 -0.350445159140925      -5.984625789742739E-002  0.404019674297414     
  9.305146736228720E-002 -0.286049563397920       0.216679967156965     
  0.227143509622955      -0.176381969829538      -0.417378843104140     
 -9.995682557933699E-002 -0.106004804181847       0.174782382723559     
  0.174876146667884       0.338375220221311      -0.334034978367250     
  0.142189528087695       0.192604344177482      -0.360681998310930     
 -0.246839525462335       0.327682612864867      -0.335477975893232     
 -4.385212381210184E-002 -0.169915281440568      -0.394025810139379     
  6.988017137320303E-002 -0.194487311952337      -2.189999489398578E-002
 -0.279139073651471       3.247922079216489E-002 -0.304550341243294     
  0.304927079218700      -9.544143184906917E-002 -0.141961843151902     
 -0.327149888912521      -6.344898907344500E-002 -0.155113314315234     
  1.492642939444949E-002 -0.183657791271394      -0.394530006908267     
  7.010618128596940E-002  9.204346966283594E-002 -0.293934401760425     
 -0.473122273433440      -0.564548069564674      -0.342086443628094     
  0.216888086353074       0.186957286843296      -0.583678501733603     
 -4.143211861734786E-002 -0.199803299700038       0.287410714058369     
  8.969681187473891E-002  2.696503058601404E-002 -5.397995151864603E-003
 -5.722589723499102E-002  0.371232568638062       4.436297586731939E-002
  6.549045854771897E-002  0.100158209860051      -0.260890870838286     
 -0.565547579812225       5.520784282412886E-003  0.230478418936443     
 -0.217537323409523      -0.121389431444833      -0.135500771262045     
  0.168454411986626       8.546720046102982E-002 -8.822373437586055E-002
 -0.105902721048471      -7.493158388777534E-002  4.508124177002201E-003
 -8.821130711251213E-002 -0.120838813729637       8.768360447675881E-002
  0.124872002264756       3.447294840590419E-003 -6.423204549326526E-002
  0.152962235280695       9.432547429240687E-002 -0.245184169929039     
 -0.155811720319716       2.651867422114608E-002  0.517761744550561     
 -0.146917712299253      -0.134643601545160       0.322074890000762     
  5.246678856336303E-002  0.165654680327309       0.336983011356034     
 -0.446501077207373       6.660306015906943E-002 -1.058701137747686E-002
  0.174665027596985       0.527047486118097      -0.198972502063150     
  0.706217108739299      -4.127820083287125E-002  0.159679937389015     
  0.198922487269816      -0.550199946769464       3.710447670156724E-002
  0.279753387202124       0.328289717222370       0.363674782366098     
 -2.892859936223448E-002  0.379061257485107       0.766477081456785     
  3.939415960261546E-002 -5.719865054876559E-002  0.273288366739920     
  0.191303999807087       0.166691958124531       0.400767896262069     
 -0.127092559903672      -0.235108443321077      -8.338664782460302E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.65288827108654       -12.3631257868378       -10.4038355018604     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.97248964146974        1.16363592567113        6.11710932481459     
**************************************************
     Configuration num.     37
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.654923294027843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92796137206147       4.295018632588512E-002 -2.143769759003960E-002
  3.880924820028092E-002   7.96124396207121       5.334738928711478E-003
 -1.592616277786240E-002 -1.636076924875271E-002   7.83874433962932     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.128099821132293       0.221505786176663       1.018147637517351E-002
   4.19405655948344       0.150752956515944       2.111535604097880E-002
  0.238193078687899        4.15157400672228       2.381608201606175E-002
   7.84083481201471        7.82391776432658        3.94498113666330     
   4.14577609448595        4.22244561440381       1.975382933474918E-003
   3.78964196232897        7.81883146110188        3.96964610670237     
   7.76712409960286        3.85273726209097        3.94089056425833     
   3.87807695464223        3.76761423454389        3.95643401007574     
   2.01674592442556        2.00886260344233        1.98518400011978     
   5.97602397736997        2.03532721885052        1.97786271434619     
   2.02929767649902        6.00844017434798        2.02004776940550     
   5.97378070105433        6.01886903902065        2.00650083403011     
   2.00648636037355        1.98640395998411        5.92608749423984     
   5.95630280665729        2.01427560085339        5.91628906287312     
   2.01112526881608        5.98334811469717        5.91029032481928     
   6.02614838509965        6.03465311545201        5.90289604281983     
   2.20860236407463        1.55958473648564       0.122313766030561     
   1.71082937936605       7.120939205368457E-002   2.30215408962896     
   7.91231150842330        2.32590612562031        1.61270374920916     
   5.59414310408738        2.20144126248984      -1.062847911013796E-002
   6.28901552316675        7.95653103731611        1.69915506406963     
   4.06508381082490        1.75482716663072        2.26665360190934     
   1.68164309883672        6.23152714618162       4.006255265030775E-002
   2.26623536769199        3.97608335720115        1.59065296008383     
  5.319717541903256E-002   5.71737826930814        2.29963614182285     
   6.24480848117150        5.65690888673505       4.850535593637919E-002
   5.67933484589498        4.04445252556320        2.29691923756300     
   3.97042408083836        6.22178657200116        1.68163742968040     
   1.80535102687168        2.41075030722519        3.80737990395263     
   1.71284880535380       8.255721294911925E-003   5.56740767023384     
  5.572976657307372E-002   2.22081343949083        6.19030615832974     
   6.42779582506475        1.80946164880323        3.94445659478197     
   6.19654907692200       4.057086014083638E-002   6.21569787507967     
   3.87099847223111        1.71305507765910        5.57001541197182     
   2.38395531942038        5.82556828257022        3.92372490602827     
   2.24143064039689        3.95929547556902        6.14540898521808     
   7.92254356200615        5.68421459957754        5.47359379463593     
   5.72450564248962        6.38876106478321        3.86852258107313     
   5.66168634487987        3.95386070244920        5.55656677959738     
   4.04747572204072        6.25226957126777        6.22915013374220     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.027844770782     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.215031952712224      -0.104573741393059       0.502914215121082     
 -0.352781335934451      -0.142643259127396       0.252324171478342     
  0.121618735413763      -0.256679950223986       0.180179021528585     
  0.186270033913287      -0.147670639272591      -0.399790705359535     
 -0.174623477537814      -7.029478382916282E-002  0.156093348769407     
  0.133411057415594       0.345742243298684      -0.234049821139267     
  0.170070805521033       0.256104740368421      -0.326602149509782     
 -0.198363679066623       0.420080061025836      -0.281764254019445     
 -0.110188118609640      -3.255666884513242E-002 -0.543995200463064     
  0.163401680604178      -0.109558130630227      -0.114753342884072     
 -0.377591079172468      -0.203602148604575      -0.561434476967464     
  0.280757564027237      -0.221767240124077      -0.321377110131649     
 -0.490875217332135      -2.438132470201897E-002 -0.143769804167095     
  8.245450028557183E-002  1.813789499753011E-003 -0.423194804692352     
  8.396562068111350E-002 -8.552946682201415E-002 -0.146876661120007     
 -0.623075801588782      -0.550700915318427      -0.245402445835934     
  0.274424817860540       0.162047457447145      -0.319692917267628     
  8.237079219400317E-002 -0.195972540934273       0.229014893158413     
  9.746523379561511E-002  1.706955050747131E-002  2.855843047369040E-003
 -7.023975170474811E-002  0.345971908985800       0.116869098332078     
 -9.743285567888922E-002  0.146068252252448      -0.227140263410217     
 -0.468312328035936      -0.128502518284609       0.272198686709651     
 -0.206282102588207      -4.032089213082086E-003 -6.928146214399424E-002
  0.112767494517757      -4.024400502651480E-002  6.058652100153986E-002
  4.191912620878068E-003 -8.964838094858553E-002  7.831409818646327E-002
 -6.626097296638490E-002 -6.315963595412220E-002  0.200618458627790     
  0.131205638789217       2.713542919403297E-002 -9.097379253285075E-002
  0.296894240926208       0.302837010234326      -0.194417020103227     
 -0.147406906711760      -1.482637240103893E-002  0.489925749026546     
 -9.313388113396016E-002 -9.479687456840627E-002  0.201399829345535     
  0.130127478305953       0.196842383646986       0.270141912750280     
 -0.546440980133281      -7.138818000101180E-002  4.650269523276930E-002
  9.547782338817576E-002  0.296967325836184      -0.218151135718430     
  0.751621459649426      -5.542496527716696E-002  4.845116460219114E-002
  0.159123346635393      -0.487255262569510       0.139834069900987     
  0.226842934468741       0.305925679859136       0.323346355815853     
  5.478904554064347E-002  0.399101153837857       0.631831784720442     
  3.356939939006766E-002  1.390945905579709E-002  0.395508691029001     
  0.157133741826857      -1.485349908580307E-002  0.356268680749666     
 -3.473428949031495E-002 -1.925300904062610E-002 -9.304981742191561E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.02557535470015       -13.3608515094865       -10.2572609115762     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.94547468617249        1.08062892874207        5.65064107416056     
**************************************************
     Configuration num.     38
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.654923294027843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93101122567925       3.756720158073019E-002 -1.898398503351010E-002
  3.882427123879324E-002   7.96314058857813       2.478090336332187E-003
 -1.591636434842559E-002 -1.635070343156966E-002   7.83392162217076     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.131442378653529       0.223792252483742       1.108524284791756E-002
   4.19769134765812       0.149535231018866       3.129249382102140E-002
  0.235875020718738        4.15312704904378       2.526150566035393E-002
   7.84350110215474        7.82238914247392        3.94471246892298     
   4.15247354573330        4.22085752823051      -7.322388453008258E-004
   3.79365514108980        7.81512348504690        3.96125311877126     
   7.76721039919256        3.84520586224405        3.93721939795736     
   3.87702775935186        3.76201357292184        3.95224023224368     
   2.01644226130863        2.00751972159134        1.98454724175410     
   5.97597571864986        2.02946705269919        1.98256226473343     
   2.02490355320035        6.02182616502908        2.02171683352417     
   5.97899146203665        6.01755988916481        2.00768042607199     
   2.01180357540214        1.98569974814225        5.92748762817037     
   5.95655029108344        2.00441179208388        5.91500951814502     
   2.01099188588401        5.99098036617098        5.89493062609381     
   6.03267434581386        6.02748517375816        5.89245822630278     
   2.20639404719650        1.56173441632637       9.929912623292063E-002
   1.69838788177385       6.801004291036812E-002   2.31115046891101     
   7.91636263092063        2.32380957052985        1.61707384110109     
   5.59656218290737        2.19812756039261      -7.470712516340738E-003
   6.30439585991004        7.95530111269149        1.69307615237093     
   4.04712330909275        1.76429596913181        2.26301848664489     
   1.66753020497529        6.22157575149211       3.306944728026908E-002
   2.26447642369825        3.98566081643127        1.57181554741393     
  4.046689275043654E-002   5.72371231172344        2.29186570096398     
   6.23470993008890        5.64890772474148       4.361023517568328E-002
   5.68503276826536        4.04155159599749        2.30290247015377     
   3.96350470366403        6.20469394504397        1.66949790471919     
   1.80728113648357        2.41161754613099        3.81644264931358     
   1.74429374269108        7.95957161764507        5.58165951051637     
  5.314503354205020E-002   2.21583449930362        6.19666522186209     
   6.43651345016488        1.82168954901605        3.93580996470181     
   6.20605658064830       5.349684928502856E-002   6.20761074984975     
   3.88338504027661        1.70189435784057        5.58370873925124     
   2.38997745737358        5.81346706596115        3.91213831323903     
   2.25190981366957        3.96702615368301        6.13830790172766     
   7.92583473464944        5.68451128361666        5.49250138315494     
   5.72293950912622        6.38635815888453        3.86177646954989     
   5.67094506089995        3.96558645502231        5.55835741510152     
   4.03578807748474        6.22983844631052        6.21885064619994     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.043231545475     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.186606586641211      -0.144397620106345       0.433329966957788     
 -0.333867749719924      -0.202458159632856       9.204108810766243E-002
  0.140785054921671      -0.218225302597246       0.127879856877033     
  0.121840506828501      -0.108262471122864      -0.351383988919706     
 -0.248934865526665      -5.737130956820467E-002  0.127741514115360     
  0.104224154924218       0.336851952737189      -0.122805370945449     
  0.201540596478444       0.341320611989781      -0.262517454251124     
 -0.144339702669436       0.493159397980327      -0.209967244806636     
 -0.171678395680674       0.118037545774600      -0.615509397697828     
  0.197899488452156      -1.971960909952535E-002 -0.217829141996725     
 -0.402391283973009      -0.438846797249247      -0.775735852826483     
  0.227790170628562      -0.312495332605593      -0.465253634967388     
 -0.532814786526706       3.884024500135069E-002 -0.154114767001427     
  0.136857323277327       0.194098013844263      -0.403494510641911     
  9.462838938417392E-002 -0.280483965786652       3.636833129303402E-002
 -0.739150674971460      -0.495311255621667      -0.132582223130342     
  0.311942963398041       0.117873231755298      -2.311022185438174E-002
  0.191969113161020      -0.176516159131522       0.158721825427341     
  0.118934279275751      -4.117102750464976E-004  2.545464861361136E-002
 -7.438908317258035E-002  0.306657145882242       0.182219576543379     
 -0.244243743719149       0.157734706230053      -0.158941583738621     
 -0.308304156560660      -0.245827856035758       0.283555145618160     
 -0.171065122944508       0.118341940026146      -1.674402220961179E-002
  5.182527143761936E-002 -0.146923837868207       0.208845443567309     
  8.795931253029261E-002 -9.449572446331403E-002  0.157701758812511     
 -3.229352433395790E-002  8.449958587350989E-003  0.276160552575013     
  0.131947047667268       2.549272933229396E-002 -0.104606967269129     
  0.388369424399346       0.484428810533835      -0.121433359480415     
 -0.138828033840032      -7.084972909000831E-002  0.406765463827856     
 -2.945949460184953E-002 -6.560601719971257E-002  5.169244784864727E-002
  0.158904440743420       0.226907464699307       0.175898801608436     
 -0.598071973528569      -0.204988932574954       0.110665211136858     
  1.218426848814465E-002  3.757820702688097E-002 -0.220698447432830     
  0.678002281773849      -6.637320047417712E-002 -6.335550375507042E-002
  0.104298623763219      -0.376606110871156       0.215474391243228     
  0.153643773053688       0.262960416775279       0.267527033289146     
  0.130872373967491       0.367303400368056       0.436247141900226     
  3.713561801030439E-002  8.466156374842296E-002  0.451254930179832     
  0.134675114971529      -0.197186948442179       0.281396804868387     
  5.298000615239815E-002  0.203538666269636      -9.182075109655005E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.40843453722424       -14.2823219245525       -10.5509106125480     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.88851982454279       0.965196863798066        5.15242472472833     
**************************************************
     Configuration num.     39
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.654923294027843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93336748650469       3.340553734606716E-002 -1.571853575688094E-002
  3.884100832244670E-002   7.96536889468543      -4.264094740612512E-004
 -1.590731709648635E-002 -1.634140929063901E-002   7.82946862894715     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.135433653934443       0.225890893587649       1.335905016858917E-002
   4.20042268181758       0.148377476497278       4.173410276787404E-002
  0.233334090268293        4.15477440119199       2.655189825829185E-002
   7.84587956145476        7.82225717898585        3.94429181927684     
   4.15835247239524        4.21990070349780      -3.097800797734836E-003
   3.79694762900684        7.81233783875243        3.95267194379440     
   7.76712222188556        3.83985298347200        3.93439584079206     
   3.87513283554267        3.75869241517362        3.94840541162193     
   2.01570270113002        2.00636122456222        1.98169848406470     
   5.97612824870047        2.02495991012491        1.98710009566974     
   2.01906147756956        6.03358028530992        2.02040686280072     
   5.98455796645439        6.01673146263876        2.00702013453705     
   2.01506416284034        1.98540194828144        5.92817589871241     
   5.95632325445487        1.99653410917537        5.91281590136570     
   2.01173451264778        5.99772013821095        5.88019146294053     
   6.03500552745559        6.01939012991418        5.88242260690401     
   2.20833195682419        1.56592294301046       7.594953924309258E-002
   1.68879299033943       6.183858535116629E-002   2.32115212238384     
   7.92064518805540        2.32485522708609        1.62141893181401     
   5.59807322062078        2.20187972689036      -3.210247472282584E-005
   6.31479433529678        7.96126942576711        1.68465230916954     
   4.02361841674225        1.76994202298265        2.26308400777384     
   1.65019723371329        6.21453313748572       2.622510487683564E-002
   2.26341841332858        3.99480853525737        1.55799955895523     
  2.866284825572377E-002   5.72598155742999        2.28632590856169     
   6.22416314056815        5.64427405633339       4.191929277075183E-002
   5.69100000156471        4.03817628553648        2.30846082169367     
   3.96243622762849        6.19526446933134        1.65639776075510     
   1.80621942432541        2.41269554933652        3.83090587255117     
   1.73486555590721        7.95329407115765        5.59133993963372     
  5.246600587256663E-002   2.21391219812095        6.20593505846107     
   6.43711590104383        1.83075871050001        3.92824426141867     
   6.21492621183369       6.486277323980663E-002   6.19913779049215     
   3.90454354623469        1.69254591243476        5.59684943981136     
   2.39662317881935        5.79459181750638        3.90310960767148     
   2.26364393545887        3.97926907233616        6.13590373846015     
   7.93024953726360        5.69130389259765        5.51833360661304     
   5.72437002335503        6.38582537285516        3.86372181896329     
   5.68183264998459        3.97773218876169        5.56526774075107     
   4.02304055138199        6.21126423475468        6.20734042953296     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.053552672762     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.134438767981283      -0.182403374739286       0.326256095883598     
 -0.285196778915637      -0.230681797358787      -6.179341606203859E-002
  0.140132880262854      -0.173529234564369       6.949932305130416E-002
  3.724221215850984E-002 -7.312423246167712E-002 -0.269946369998501     
 -0.311911002903134      -5.666701584304216E-002  0.108023409167522     
  9.786085652740142E-002  0.325198091514796      -1.468209898735854E-002
  0.226711113870252       0.426792762399906      -0.185331818863862     
 -9.191944702942541E-002  0.526967066442089      -0.137911239866669     
 -0.227903711824207       0.266950321563457      -0.580586656970541     
  0.177947473154592       6.364275918394068E-002 -0.307660240407547     
 -0.363617186517645      -0.654456583140440      -0.913143586869957     
  0.148824804442187      -0.361625837636567      -0.528474040185667     
 -0.476703959213226       0.114108801397514      -0.185644082429407     
  0.184429843527202       0.347804746386855      -0.325039164432686     
  7.905669928103562E-002 -0.451953721103164       0.220684793076532     
 -0.783543141573875      -0.406454578747097      -1.379339975996885E-002
  0.323817908402641       6.978364442152353E-002  0.242373125818445     
  0.273468933690608      -0.140117757940803       7.639215992606259E-002
  0.158944347505964      -3.513715536060875E-002  6.217577795650144E-002
 -6.924979553681163E-002  0.238145614582489       0.198220542851405     
 -0.349594249085219       0.140139373170111      -7.313323803974871E-002
 -0.105455567666453      -0.332699853358110       0.275535933760219     
 -0.103623411746015       0.230179938236101       4.141211012654782E-002
  2.644259477837580E-003 -0.224002187102752       0.325549741763548     
  0.145908095307980      -7.676474327124855E-002  0.222091689857216     
  7.878041826639903E-003  7.533210983242937E-002  0.295714608588021     
  0.118418532927095       6.205978895857259E-003 -0.102892685459661     
  0.418769326946854       0.616893395389285      -2.706457475209824E-002
 -0.123590893117850      -0.133797386100569       0.296776259981089     
  5.168582284865560E-002 -6.538507149587640E-002 -0.105450286506790     
  0.130122438654861       0.244234770491213       6.464584947814483E-002
 -0.593795647277852      -0.300846118447209       0.174842966385730     
 -4.690831753565698E-002 -0.178792199865076      -0.189259749307992     
  0.492082054251590      -6.248659910410247E-002 -0.165549214910015     
  4.081992012855386E-002 -0.223640077879651       0.250621557310023     
  7.520652718238190E-002  0.181677980580191       0.203960245473378     
  0.187173225109860       0.299236755314922       0.210628916220886     
  3.675935102282239E-002  0.136404447331622       0.412292558534940     
  0.108580124873337      -0.352206153535783       0.178812438920228     
  0.125324814525416       0.398078471851674      -8.127875196900690E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.50035466039652       -15.1130949637803       -11.1859149409622     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.67143767298203       0.744060997783325        4.56033170601531     
**************************************************
     Configuration num.     40
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.654923294027843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93569196246759       2.867118226976871E-002 -1.184607312904876E-002
  3.885892980299857E-002   7.96755829628338      -4.010636537077540E-003
 -1.589856723944399E-002 -1.633242066016951E-002   7.82516201138170     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.140010619837515       0.227832940235824       1.613606453679466E-002
   4.20234692990177       0.146062102805104       5.199111302205914E-002
  0.231118308768200        4.15607784485171       2.779705712847861E-002
   7.84841832766322        7.82142480920218        3.94285037626588     
   4.16357723911101        4.21877825066226      -5.526406115088906E-003
   3.80054212290826        7.80917284397261        3.94348329851872     
   7.76773815360762        3.83440247196203        3.93172381590732     
   3.87344353924070        3.75594946363144        3.94420594927727     
   2.01352680439705        2.00486916869286        1.97633071227616     
   5.97693774164012        2.02024553638422        1.99014614827808     
   2.01151807472664        6.04218242839068        2.01475718988044     
   5.98958049089886        6.01368558259117        2.00364009394490     
   2.01612298257026        1.98494154662725        5.92805963142585     
   5.95705308160672        1.98945315529524        5.90973825845673     
   2.01370821340210        6.00250228976797        5.86569796921989     
   6.03371360901940        6.00933438602353        5.87239493477778     
   2.21650545490788        1.57014500958434       5.293086369395748E-002
   1.68396375746697       5.106260733069305E-002   2.33217394774250     
   7.92880329332495        2.32606488636523        1.62806925140945     
   5.59890969183188        2.20933659739637       1.335114337373617E-002
   6.31961515873035        7.97062088374122        1.67431710439704     
   3.99754765839726        1.76936743118326        2.26858485434992     
   1.63097528597401        6.20998883354894       1.969893455945196E-002
   2.26313596841081        4.00165982217289        1.54963114462023     
   7.95524130120934        5.75306802004366        2.27155412083580     
   6.21418453633199        5.63977296562235       4.368347836917760E-002
   5.69953251945687        4.03329441967401        2.31118801343583     
   3.96678757266983        6.19433113421325        1.64294695582595     
   1.80196412008901        2.41028337486949        3.85105519827592     
   1.72604771254146        7.94803573804328        5.59998428417831     
  5.330687984028078E-002   2.21559195100555        6.21790661041276     
   6.42869616164717        1.83348799151083        3.92420771752851     
   6.22268486472693       7.215798994937971E-002   6.18858328909271     
   3.93283398114162        1.68351132609333        5.60649217037750     
   2.40366604901758        5.77286138776095        3.89768770246558     
   2.27666519347170        3.99283411470961        6.13735954429632     
   7.93729744943829        5.70256595548306        5.54740163977280     
   5.72763801250960        6.38604112160379        3.87218450435663     
   5.69416190367390        3.98427080064993        5.57591036941159     
   4.00990548658917        6.19965235523202        6.19348087582744     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.068307085210     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.991049824523141E-002 -0.220629874946369       0.195290492800317     
 -0.216501059137501      -0.224288474214426      -0.204179499647055     
  0.120328634389038      -0.122576907762413       1.087490295603579E-002
 -4.852278803096288E-002 -4.378431050387810E-002 -0.169079435784822     
 -0.366470706292211      -6.998137009207391E-002  9.847643319338677E-002
  0.105456498526219       0.327040643802747       8.035473212783674E-002
  0.245617830574291       0.483328377082535      -0.105089579062194     
 -5.704440876166138E-002  0.508025601766829      -7.131169551235329E-002
 -0.245911521432178       0.387822763616824      -0.449284807443952     
  0.127056889920562       0.128858720535832      -0.346446334671375     
 -0.259213408718140      -0.834250120967613      -0.938056610767531     
  6.432778650515406E-002 -0.351465893113527      -0.497010975320493     
 -0.338478404430435       0.171963469279729      -0.236941142433640     
  0.211351707946942       0.440954707669516      -0.195307484284697     
  3.598254773709982E-002 -0.577840428301005       0.393323210403377     
 -0.754245876433651      -0.291027427239588       0.108851043577982     
  0.293154028276942       3.283298311752596E-002  0.390059513243588     
  0.300732896348648      -0.114255985341927      -1.997831866060322E-002
  0.219396118590625      -8.153209138245236E-002  9.359976449126223E-002
 -4.951422401053155E-002  0.157409022389663       0.125643875206514     
 -0.392460361853719       0.102344612206607       8.358156282497690E-003
  6.891041373558185E-002 -0.368807833331513       0.240427941917947     
 -1.384584643205632E-002  0.315849247402597       0.100600407631187     
 -2.497021402768023E-002 -0.221524334229495       0.400955488830032     
  0.174665864241948      -4.507042088916016E-002  0.259122435437733     
  4.950195485942278E-002  0.132474182540782       0.227912531115989     
  8.174654172142758E-002 -3.241400108355930E-002 -7.477051556063645E-002
  0.379797797161399       0.666511440804297       6.848441269165825E-002
 -0.108172284374198      -0.175745163684823       0.244787317580855     
  0.121453375622607      -5.348063796474047E-002 -0.238745905356524     
  6.668291623276443E-002  0.234358267533522      -4.671731969192832E-002
 -0.521762397863914      -0.336479419212715       0.216324580538916     
 -6.394309275861611E-002 -0.329951696969034      -0.114134908088644     
  0.219786670118370      -3.121186341306828E-002 -0.232928505169841     
 -2.933791765325424E-002 -7.690415092936018E-002  0.212514604440231     
  5.732060588492050E-003  8.233153332350421E-002  0.143619081696838     
  0.189446631773897       0.196694301904606      -1.576188685384058E-002
  5.141333509128769E-002  0.139333909230559       0.301752090611665     
  8.123672667879205E-002 -0.434581500633365       6.969247084398981E-002
  0.201278149520507       0.517850747036826      -5.257886303676949E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.23243983009156       -15.6700428829226       -12.1352208850638     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.51679208309370       0.670086755861387        3.80288478584559     
**************************************************
     Configuration num.     41
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.654923294027843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93829228425129       2.424721856208206E-002 -7.177457116525204E-003
  3.887346132456727E-002   7.96903253143793      -7.642986689446601E-003
 -1.588940693880645E-002 -1.632301038557241E-002   7.82065337639059     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.144987404892974       0.229546007770964       1.950680433507657E-002
   4.20307867605742       0.142985943609700       6.237142089652364E-002
  0.229103385443782        4.15693458248246       2.951530895150485E-002
   7.85082523216700        7.81992264236882        3.94162905295610     
   4.15255468319469        4.20139163124905        7.81263416851693     
   3.80401912642696        7.80636620390141        3.93489021224590     
   7.76989688360870        3.82963336898723        3.92920680566027     
   3.87163271967716        3.75382283668083        3.94014221867657     
   2.00996571159607        2.00472323032513        1.96950925473058     
   5.97882927646044        2.01612710662756        1.99197085658866     
   2.00434482597285        6.04711402310554        2.00520622975304     
   5.99447952718247        6.00871739362377        1.99849162618644     
   2.01543102998464        1.98473656794530        5.92675623022364     
   5.95878821311387        1.98426059411599        5.90610445588442     
   2.01717250856932        6.00405541528129        5.85262495296889     
   6.02947488380867        5.99796279942930        5.86398744099619     
   2.22872469429694        1.57541945535402       3.328125274590051E-002
   1.68442436171143       3.736573327944762E-002   2.34476228191587     
   7.94085066862170        2.32659095978386        1.63660775709254     
   5.59769509177976        2.21944900036177       3.045345722361292E-002
   6.31949900498998        7.98287107571621        1.66416927352173     
   3.97463970085285        1.76380755379578        2.27810993402338     
   1.61074414346272        6.20902021971992       1.496916670968630E-002
   2.26189286214667        4.00833496455296        1.54674827865621     
   7.95254291307893        5.74466783191944        2.27742890901081     
   6.20530293811170        5.63711019716067       4.854085419971280E-002
   5.71150952645092        4.02507574062580        2.31285997311140     
   3.97802995449984        6.20160374210516        1.63190733427836     
   1.79733927873469        2.40416453030127        3.87563282372945     
   1.71928552446592        7.94339607255813        5.60559423916121     
  5.370455435093705E-002   2.21948174876236        6.23029123613352     
   6.41238973992882        1.83135176648141        3.92184880292056     
   6.23041495003046       7.433263281839420E-002   6.17855380271811     
   3.96329864900813        1.67480395082590        5.61316472570024     
   2.40897300250440        5.75178198921214        3.89533642019301     
   2.28935897510838        4.00640609838658        6.14120892502419     
   7.94824675936083        5.71545279897908        5.57669647478304     
   5.73128170600489        6.38635108459522        3.88615487198258     
   5.70902581353419        3.98329005649148        5.58926037637805     
   3.99993307216696        6.19622421404941        6.17900397013697     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.089276718507     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.030736467597244E-002 -0.255913729238951       5.889671703477950E-002
 -0.139534452610991      -0.196354290550479      -0.329274849151745     
  8.507415135399016E-002 -6.556301330321521E-002 -4.616976649944640E-002
 -0.111579150260679      -3.812368511575302E-002 -6.545492844889662E-002
 -0.414234638161718      -8.183337481456847E-002  0.109123458094711     
  0.111025934416423       0.329352461739247       0.149342478078629     
  0.264141776786608       0.519419633960200      -2.098393610192403E-002
 -3.073133920273323E-002  0.451594728717551      -1.753165756528650E-002
 -0.212178696593087       0.442588571228622      -0.275645769611567     
  5.962526779612833E-002  0.170009561560161      -0.336811138612884     
 -0.129131008575875      -0.956578886521543      -0.853952204737314     
 -6.700979076324536E-003 -0.285827316003624      -0.373571471254051     
 -0.181386470115692       0.194459202382502      -0.287749608599432     
  0.226098025919334       0.449088880490377      -4.728730501034969E-002
 -3.881374670470525E-002 -0.631035018195170       0.530663636407572     
 -0.634697393520883      -0.147708426877669       0.215575484151964     
  0.236015626673437       5.144383515345005E-003  0.433123052970188     
  0.280917726426591      -9.551909275870654E-002 -0.123765711648718     
  0.269625191338171      -0.128779750989754       0.121567099085655     
 -7.664860394392271E-003  7.193111126846791E-002  6.643211597952613E-002
 -0.384306926958277       9.289499679982062E-002  8.991042044757859E-002
  0.179918168519723      -0.354218253292474       0.187221955729771     
  0.103670529867471       0.369004717074501       0.150205615959445     
 -1.923199131781681E-002 -0.160194534056147       0.442057699345240     
  0.145184049818807      -7.673291837214188E-003  0.260471628965376     
  0.103320338240685       0.157577172802587       0.109021948962853     
  3.011407436462098E-002 -0.106955951995642      -4.421606439934569E-002
  0.289877707572595       0.629848888618274       0.148476809152587     
 -0.104320268372046      -0.177341736352471       0.230264744081436     
  0.178538039516561      -3.276936078522748E-002 -0.335766244189621     
  2.756012628344272E-003  0.206825013210050      -0.151936227204155     
 -0.395481045892751      -0.328805200895239       0.182700857011889     
 -5.443067374132234E-002 -0.384658887803127      -1.538975995238863E-002
 -6.974673314378602E-002  2.682853503449318E-002 -0.271439474083769     
 -8.000660219145772E-002  3.423601290999114E-002  0.136053104507812     
 -4.130721715418981E-002 -1.948138853636039E-002  9.484366210105680E-002
  0.128040431450004       7.797674270571268E-002 -0.225720157572082     
  8.427498163406813E-002  9.640553533336570E-002  0.128812183058662     
  3.401578549736313E-002 -0.442522885734778      -4.070829226605358E-002
  0.246540742302650       0.556747387973577      -2.781409373629141E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.92722703474413       -15.9249574925781       -12.9908379769491     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.54496886395099       0.756720825915011        2.79002462495601     
**************************************************
     Configuration num.     42
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.634167054296354E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95831995423880      -5.268675811327383E-004  9.284439234358371E-002
  3.893267307790029E-002   7.96810121124832      -3.917972885181525E-002
 -1.571647990731106E-002 -1.614536437639116E-002   7.73553991822003     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.198221004415112       0.205266508077231       6.672004722922877E-002
   4.21006061939299       0.143458299884834       8.313031172958488E-002
  0.206202078440434        4.14229144797323       3.356915310889747E-002
   7.87355837667388        7.77355587638552        3.96148437493258     
   4.14030879821533        4.12455511975795        7.75947490970090     
   3.85263626106696        7.79772026607891        3.89836076118234     
   7.78529818132662        3.86942420152209        3.98091690622445     
   3.83635033966893        3.78552047733534        3.87517680503674     
   1.98601920101172        1.98059777629864        1.98270053257656     
   6.00492981320146        1.97881716712197        2.04221170729628     
   2.07564120593355        5.95848944052765        1.96905744074091     
   6.00200987341798        5.96782750979492        2.03094624483526     
   2.00538344711854        1.99971168950477        5.84090653034005     
   5.95962285882839        2.00878113232833        5.87410390068693     
   2.03404037497658        5.96872765494749        5.84201568898028     
   6.02148128992907        6.00333880989880        5.88934227579885     
   2.27777123660262        1.57532847131107       0.118177604460560     
   1.77052963062554        7.93246506915249        2.25944565557030     
  1.078832672268060E-002   2.29713799544811        1.61240899768576     
   5.62044326976576        2.18666457126403       6.608734557429490E-002
   6.31879133563123        7.94551924579012        1.74663885886300     
   4.03954271993683        1.64700799466670        2.31201253038395     
   1.70366312624205        6.16437454730116       1.186210523684436E-002
   2.33743276344894        3.98722609630396        1.64528020906303     
  2.544426979713320E-002   5.62681916501621        2.18007735279825     
   6.23324278553315        5.60041743428633       6.925231497012306E-002
   5.70681166757972        3.96208078925742        2.32600652533525     
   4.07470527803199        6.26424492940555        1.69847643671486     
   1.78043610806510        2.32203060751699        3.88399909061923     
   1.73427556358605        7.92697503871426        5.51840624659741     
  0.123066662833583        2.26324340912533        6.08515624085214     
   6.42625872100725        1.76397072836570        4.02540786454599     
   6.28297409048810        7.93820376397204        6.16453084228795     
   3.93586185194823        1.68082897178910        5.52713889938250     
   2.31600771553829        5.73700495144596        3.93832385483342     
   2.28070035779181        3.97364644438807        6.02929379434716     
   7.87005885950312        5.74334233869323        5.61176287411703     
   5.78834790889629        6.41077942162105        3.96773937806025     
   5.66156091860897        3.96103511307031        5.56541892292240     
   4.13813416715605        6.23115650339402        6.14999157962497     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.076373181248     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.320567556283248      -0.288504408300475      -0.414718487798564     
  5.710942594879993E-002 -0.276334556531804       2.913183573181119E-002
 -9.967944676956084E-003 -3.043219840269189E-003 -0.199060124062624     
  0.194439049560215       0.106767525451195       0.227045674876556     
  5.288790993058354E-002  0.196796992433342      -0.164915187569080     
 -0.188209973924681       0.350017299738913       0.144460717967605     
  0.220093551036063      -9.669984850287291E-002  0.108698752715674     
  1.949723406110128E-002 -7.481552067915781E-002  0.345734566973547     
  0.483482714355179      -0.133578541633493       0.246839826746363     
 -0.149947815431708      -0.131771140526477       7.730396361851767E-002
 -0.440338928800362       7.095110130593682E-002 -0.130756378697562     
  0.290042469721982      -4.279304563281481E-002 -0.293860969549536     
  0.155891497059433      -0.468261821215763      -0.110505391778124     
  0.268026964407213      -0.424000468605315       0.231917905964276     
 -4.520221362137025E-002  1.607089528481946E-002 -0.149000368899952     
 -0.461523185354061      -0.220212637457608       2.608137430969219E-002
 -9.424861446868434E-002  0.281652929212623      -0.503432908536083     
 -9.654050111942201E-002 -1.068963860092387E-002 -0.153120877328056     
  0.126917653807215      -0.157958180837663       0.133181603839318     
  2.200016371692020E-002  0.267659327771591      -0.234931358246445     
  0.205085964751798       0.247280948659777      -0.223466132734118     
 -0.178711046205684       0.270631616945760       5.761165992647674E-002
 -1.024448650231839E-002  0.212043173802441      -5.503735783916083E-002
  1.714436700806094E-003 -0.115518794574081       0.136195878336574     
 -0.217932005918587       0.142339409341016       0.255375920862550     
  3.044917702068377E-002 -0.138894679756723      -0.100504165334025     
  2.755037030711205E-002  7.198904219190674E-002 -2.278443999899817E-002
 -0.116190665197331      -0.137444935613310       0.113286892925836     
 -0.215527971770266       0.214291119858492      -0.418730517471032     
  0.171760090364929      -0.120521395994032       0.245510788064735     
 -0.535607261458819       7.959880762934496E-002  0.497953338790369     
 -0.147531445255054       6.279233800395875E-002 -0.393319379211426     
  0.184173269194621       0.661698470893154       0.274026972161917     
 -2.395833705384146E-003  0.137805620031833       0.165716483315902     
  0.296719169644493      -0.133097280084756      -0.332004977542848     
  0.164470653621308       0.423841773409114       0.627307129095918     
  0.515020475714457      -0.406994355453695      -0.129510648073252     
  6.368493217373274E-002 -0.492615425643504      -9.040438709128453E-003
  0.242841250314251       1.800775680015944E-002 -1.947102907309272E-002
 -0.578905613814719       5.565998413297135E-002  0.119653029541824     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.56890492676205       -9.53690299854901        9.64265771641901     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.0067251330712        5.96126396992668       -6.68264973482389     
**************************************************
     Configuration num.     43
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.634167054296354E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95689367912433       3.508166204207610E-003  9.449629866969692E-002
  3.892890165376020E-002   7.96760644083888      -3.850753996806391E-002
 -1.571535871528899E-002 -1.614421258834329E-002   7.73498807546098     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.201128047603852       0.201111948810933       6.657683564877950E-002
   4.20705871394575       0.144882317627219       8.037986573501259E-002
  0.207478222818817        4.13710617787474       3.244029917490499E-002
   7.87276716188266        7.77439440179316        3.96138015972718     
   4.13696619042941        4.12452447927026        7.76201037730627     
   3.85290126792189        7.80070809686379        3.90286522974496     
   7.78133691939545        3.87396437354110        3.98386375550315     
   3.83648975451071        3.79057751507973        3.87622879476606     
   1.98249085368793        1.98179374864522        1.97463780010377     
   6.00789346057768        1.98132070363705        2.04592211745860     
   2.07292624633585        5.96570814315014        1.96678095662166     
   6.00208144988393        5.96213580553465        2.03075841996646     
   1.99979508724849        2.00223800352395        5.83582286424279     
   5.95947454088636        2.01358364686523        5.87209260349070     
   2.04147417361463        5.97134321252015        5.84340493389444     
   6.01325325679215        6.00937659208535        5.89376575355406     
   2.28157698851415        1.56871849405118       0.113825137274833     
   1.77630147966874        7.95079311717490        2.28327036050797     
   7.94229961053947        2.28941064669431        1.70395569961795     
   5.62941377227953        2.19521589450518       6.357047237811468E-002
   6.32585534070492        7.93523368881410        1.74954563240973     
   4.05603974625745        1.62672072349919        2.31055117334077     
   1.69067699346324        6.17712064726557       2.492934448796840E-002
   2.32003721589433        3.97852157359342        1.64887931482719     
  2.677659162281152E-002   5.63057192230865        2.21396420634277     
   6.21883645043701        5.59655855937389       5.300985334440644E-002
   5.71109589647929        3.97793211847633        2.34301912739496     
   4.06603227330819        6.28773513846770        1.70379067083868     
   1.79060503779692        2.32387068484300        3.88312272593949     
   1.73403712843611        7.94078968184829        5.54223752443590     
  0.110464046089690        2.26609168170984        6.08454073966515     
   6.43161584543023        1.77862939104790        4.01038571500016     
   6.27424896131819        7.94464092356422        6.16916339780197     
   3.93731843223483        1.66663039508785        5.53836333287040     
   2.31893754214591        5.74062366477149        3.92710535530462     
   2.29126499664165        3.97067032960965        6.00757042912157     
   7.86630860776822        5.76323149751143        5.62738327557187     
   5.81046094344360        6.43085625049284        3.96135463256587     
   5.68522169627078        3.95919303962410        5.57195327513006     
   4.14061272809188        6.22942436540505        6.13952793662894     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.030386903214     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.412543251716522      -0.256890364779696      -0.455826877430157     
  0.136627789670550      -0.219647912028379       5.851502538745339E-002
 -0.109048792484694       3.010836396774104E-002 -0.215408875479138     
  0.213377362889128       0.109648680065216       0.269150709438116     
  0.102612963246048       0.146917662050593      -0.207022299098075     
 -0.156043272492072       0.326282099748039       8.122419419901164E-002
  0.282942594796449      -3.243908820421759E-002  0.181835281037463     
 -3.290371293165062E-002 -0.118831299252069       0.369706662959628     
  0.497700074017149      -0.179932974872022       0.400911691065162     
 -0.232595829353035      -0.252876266769490      -2.402468513839292E-002
 -0.443587099256550       9.508899110131518E-002 -1.943773817369928E-003
  0.279127592966414       0.174618810270136      -0.245166330069539     
  0.196194769633809      -0.560260379091835      -0.102750351016437     
  0.289345173721697      -0.495952141475776       0.197319017516727     
 -0.175125401602138       8.915890247215809E-002 -0.181319601228225     
 -0.184531169325623      -0.195103547024721      -0.150487221262749     
 -0.175834272100957       0.402046852940856      -0.465948508451927     
 -0.133311089335834      -4.807265062311413E-002 -0.289309380176808     
  0.233735459543259      -5.927463994575402E-002  9.027965831895994E-002
 -6.180833354339042E-002  0.297199017221480      -8.357332588481628E-002
  0.209505169084584       0.225862507601929      -0.280470821278920     
 -7.012946196767852E-002  0.443688597514975       2.852643230527500E-002
  8.340090745115876E-002  5.869828993326282E-002 -4.534051604709590E-002
  8.470856451979956E-002 -0.114972416464378       3.654999056535911E-002
 -0.178531633405004       0.124791914113638       1.937665326878828E-003
  7.555710907953726E-002 -0.189521257070976       0.138680491154552     
 -4.938034410213894E-002  7.159450648264372E-002 -0.125326247968410     
 -8.331740161691728E-002 -0.315712985958467       5.953985546477850E-002
 -0.228776348974238       0.232003724478573      -0.411429602626417     
  0.168823374149820      -0.176226858699047       0.141635081050863     
 -0.399227020245447       0.110400056686589       0.484288044256692     
 -0.209605269426158       1.578776758018249E-002 -0.245024459524798     
  0.180133153987731       0.660594178788380       0.258036525601095     
  3.621430027402717E-002  0.275791317710605       0.135372403716550     
  0.306724517181931      -0.110842113171622      -0.281470621084672     
  0.141245214552967       0.410460557611883       0.779887647399012     
  0.562388534611371      -0.472677720650843      -0.143303497849678     
 -0.110193995543296      -0.577231070101977       0.180512924716960     
  6.251144458863152E-002  7.373966534192775E-002 -8.861362620599655E-002
 -0.707812226683490       1.241244277571640E-002  0.148632813884548     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.32414519373146       -8.14814425923632        10.0004110501035     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.03607960912775        5.96969462069539       -7.32641311945012     
**************************************************
     Configuration num.     44
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.634167054296354E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95562634893290       8.341181452491601E-003  9.564312317630663E-002
  3.892228058468040E-002   7.96663457304372      -3.757651075294978E-002
 -1.571507303641711E-002 -1.614391911361872E-002   7.73484746634633     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.203730003149986       0.197180485801504       6.613780502179649E-002
   4.20467942773522       0.146511707497250       7.810339465508150E-002
  0.208917843382178        4.13187343857389       3.112223234992705E-002
   7.87229347472003        7.77620512815080        3.96222920970412     
   4.14898072765034        4.14150240562966       3.015452236408975E-002
   3.85328442630724        7.80423423688472        3.90726727887284     
   7.77774156085446        3.87865757844078        3.98653907912813     
   3.83611553575930        3.79514147684335        3.87824747322913     
   1.98109255366582        1.98349046111281        1.96791864534470     
   6.01021247811795        1.98404752236925        2.04978741406335     
   2.06822883434099        5.97356344969353        1.96531646829014     
   6.00354129079190        5.95777985306997        2.02979425894521     
   1.99467347588138        2.00286865730165        5.83036384556829     
   5.96106144153468        2.01712632486880        5.87184348386452     
   2.04788637358341        5.97374178237713        5.84475458998576     
   6.00380203302901        6.01501816242362        5.89781184828022     
   2.28253983475936        1.56943285526364       0.103627107641261     
   1.74026815664717      -1.164822904344849E-003   2.33978160712062     
   7.91899352768675        2.28281308591501        1.70491797100058     
   5.63892601939414        2.20778561582350       6.188668376707459E-002
   6.33563593261951        7.92785800695589        1.74712879081322     
   4.07220777221018        1.61127786117983        2.30787336450262     
   1.68007807542541        6.18964022424916       3.670471823202651E-002
   2.30344195658362        3.96888895295804        1.65281281556319     
  2.466976198038471E-002   5.63657744671441        2.24969409169349     
   6.18899785869074        5.57583389758794        7.77399803651117     
   5.71525456578473        3.99453405524194        2.35989522007811     
   4.05642334371593        6.30765351968630        1.70967538087436     
   1.79565173344604        2.32786228472678        3.87729902534150     
   1.73530082021695        7.95436685415382        5.56723907313058     
  9.192574489930623E-002   2.27046636796122        6.09177656494359     
   6.43494393384136        1.79190437751208        3.99030689551891     
   6.26765122411952        7.95846749103798        6.17593739294819     
   3.93907847632059        1.65657354764509        5.55214085836112     
   2.32574857121212        5.74196282525266        3.91105961274441     
   2.30382530075613        3.96922445891703        5.99743609888969     
   7.86926964272428        5.77508844172254        5.63991026735499     
   5.83164066149764        6.44432630075726        3.95634491794296     
   5.70814941809872        3.96057699716957        5.57754941604622     
   4.13514443960838        6.22842585434593        6.13089393818389     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.990849572547     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.497287790050411      -0.188177778489490      -0.480815501061732     
  0.189999940231142      -0.144595750236559       8.493153781268493E-002
 -0.192999436466850       2.962208629342165E-002 -0.231387159162932     
  0.222417468283279       0.118898851384337       0.302631290321161     
  0.129611530155890       8.855107087563141E-002 -0.234510609609434     
 -0.111378891691930       0.288535808733352       2.955006978786314E-002
  0.318675532862786       1.803297068764916E-002  0.236341367934332     
 -4.154521739415511E-002 -0.143518760740909       0.383872964013897     
  0.470477230823737      -0.209183610084785       0.454957165686236     
 -0.285992992203002      -0.331746785100506      -0.165104529286624     
 -0.431665403544229       8.430737305765193E-002  8.966862240003784E-002
  0.241818949201069       0.368694864983173      -0.195756316716211     
  0.191676213521525      -0.576346608083023      -5.866488573018840E-002
  0.296911411607126      -0.504182289963006       0.153387301475534     
 -0.291087449976672       0.128594497707729      -0.213732666851774     
  0.125223096892968      -0.189528359525195      -0.315414046183875     
 -0.215115285660520       0.465892602839120      -0.325066725731385     
 -0.138645635253162      -4.833352156854297E-002 -0.400314207657075     
  0.327483922544363       4.448189872576215E-002  4.344906823334245E-002
 -0.154992831791075       0.298045253560574       0.108173971290652     
  0.176903578565910       0.177023108980979      -0.303933966473965     
  5.327256062974870E-003  0.559790399994768       2.102606663418302E-002
  0.164048996263776      -8.459654984577974E-002  4.405435081184217E-002
  0.151835162084877      -8.619406081179726E-002 -4.755233734495317E-002
 -6.086914785008547E-002  0.116623448429829      -0.252040539626123     
  0.112830040384583      -0.197427584527323       0.358705504237747     
 -0.115428494372469       4.649582347768032E-002 -0.219035838618627     
 -6.427546859201440E-002 -0.452504695186609       6.909278453464509E-003
 -0.214690502953312       0.223279183456528      -0.330744665676476     
  0.148592458197816      -0.217209593898516      -1.024445279107553E-002
 -0.200116171819976       0.117542429960053       0.400202422731339     
 -0.264373120586748      -4.382611849517428E-002 -6.527910340187111E-002
  0.160488569524466       0.567497902906934       0.214319421317429     
  7.481380973574030E-002  0.371477201936447       6.515487619688159E-002
  0.297724250454859      -6.940251672478169E-002 -0.220207361772865     
  9.682289700297103E-002  0.353367328660028       0.845156172637911     
  0.535596545550642      -0.468825348968394      -0.127744456283470     
 -0.305010373300080      -0.591985733830207       0.336446472039825     
 -0.114618445703244       9.034079194919947E-002 -0.152632614378837     
 -0.745911966476411      -3.528525656975224E-003  0.157481767816199     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.92122648999130       -6.85891401247205        10.0809065974431     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.85905687560523        5.97225047451018       -8.12312964970062     
**************************************************
     Configuration num.     45
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.634167054296354E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95464245197307       1.365297765619765E-002  9.639449780821857E-002
  3.891253566164401E-002   7.96525600032302      -3.608120595430347E-002
 -1.571441506596793E-002 -1.614324318792414E-002   7.73452361795843     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.205932695254831       0.193588400834987       6.534050355722426E-002
   4.20279945515384       0.147900633499996       7.591359745944090E-002
  0.210550065383783        4.12636926865710       2.998023444198324E-002
   7.87268617149889        7.77836965904203        3.96367253209843     
   4.14531222015062        4.14264614596155       3.333530647710855E-002
   3.85341197156548        7.80832423669870        3.91154933298654     
   7.77479213829512        3.88353764683107        3.98911636325090     
   3.83604297902351        3.79928424100453        3.88081368397875     
   1.98060003337896        1.98471264983777        1.96277934502937     
   6.01148118724565        1.98573827717932        2.05292992097886     
   2.06258072653249        5.98269245464190        1.96440096740819     
   6.00675135739657        5.95474573307650        2.02893687106908     
   1.99048362044675        2.00216409144072        5.82445077650171     
   5.96405121986914        2.01861600792807        5.87226127751792     
   2.05265912694728        5.97581136744559        5.84613269430444     
   5.99402356823459        6.01953767456985        5.90005752998681     
   2.27998711543679        1.57700468214601       8.901760543407179E-002
   1.73977232421875       1.228125808238638E-002   2.35179215122762     
   7.89975325728517        2.27806068624428        1.70672374601438     
   5.64726536097460        2.22524962211399       6.336699171082369E-002
   6.34901925308274        7.92350405018569        1.73912444313001     
   4.08893287505841        1.60453258517521        2.30439338820859     
   1.67344398465577        6.20048010521209       4.879711103065180E-002
   2.28845132548464        3.95939604542997        1.65719057627468     
   7.97603171089383        5.65714187862682        2.37866078490980     
   6.17601374605455        5.57085754581843        7.76585392731729     
   5.71842738103252        4.01208267153466        2.37523458075925     
   4.04633086334345        6.32087396985222        1.71532280970817     
   1.79845432166898        2.33395423063726        3.86703121783947     
   1.70091705435091       2.623222748884779E-003   5.62925734902562     
  7.114360324268322E-002   2.27576670567213        6.10465584573016     
   6.43604165048184        1.80365973646345        3.96660841451322     
   6.22424388593165       1.341547699953662E-002   6.22249574504198     
   3.94194708206781        1.65144904059838        5.56483315580619     
   2.33700088808423        5.74203746430919        3.89086722678649     
   2.31782335207585        3.97169520038349        5.99958565139874     
   7.87759130691108        5.77806455176631        5.65011426353280     
   5.84804288867176        6.45067093719864        3.95479101566643     
   5.72916181629005        3.96723059199468        5.58043516315292     
   4.12212918398204        6.22757306428249        6.12685742850661     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.969368619684     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.562845182290958      -9.429716015205591E-002 -0.484111351538595     
  0.217078268237649      -4.818085318536440E-002  0.112612888714945     
 -0.263364643919158       6.307558982258850E-003 -0.231473407919919     
  0.204843402612419       0.132887156044338       0.318333769835231     
  0.143375356136700       2.507445550640938E-002 -0.229219166176671     
 -5.772193732147116E-002  0.254310460432707      -2.094499925602099E-002
  0.324763259030090       4.507075430278613E-002  0.260650896512071     
 -1.806055462707809E-002 -0.155126472006659       0.374594932038993     
  0.431996612597713      -0.192713034893533       0.421708680794761     
 -0.299836575632588      -0.340778846921414      -0.330815779018812     
 -0.385224646415612       1.441761990289736E-002  0.139039807608272     
  0.178526432787383       0.520364636360579      -0.160477633307765     
  0.174045707538091      -0.506219456033079       1.327838927847074E-002
  0.275836421241666      -0.423496853841379       0.127505465374506     
 -0.382442433680120       0.136252020556238      -0.236556754788736     
  0.386860313840780      -0.205726374948230      -0.398532585835729     
 -0.203630408970651       0.476245243409671      -9.967617659210704E-002
 -0.118149750731588      -1.484131005493407E-002 -0.461696810635970     
  0.420031322677216       0.137832116174065      -5.604120038684300E-003
 -0.245228731746947       0.266839631241082       0.258348074462952     
  9.908689457700738E-002  0.105735558435187      -0.271261694402442     
  5.484658970480219E-003  0.589108335288431       3.411305992041725E-002
  0.208863355755664      -0.193274722511419       9.704578488258289E-002
  0.199443689163139      -5.722791376103286E-002 -0.116853511076888     
  8.598146393826873E-002  0.124827674632596      -0.456928987746780     
  0.143752398310002      -0.167354146249305       0.493742756883858     
 -0.159092003126526      -7.251788322178712E-003 -0.288679688274788     
 -3.812451333872166E-002 -0.514457504491252      -3.941459500237482E-002
 -0.192737909699060       0.190916607680534      -0.179760391686405     
  0.109961735207700      -0.297465530454329      -0.202072986286208     
  5.749807593817630E-003  0.104047166568716       0.254908729147514     
 -0.292954428082064      -0.125029991627539       0.165309114523977     
  0.133319509849331       0.392692788430617       0.132612547416426     
  0.122490983767685       0.428257160222854      -2.171012424125141E-002
  0.257694331226113      -1.013074836271188E-002 -5.839003639143749E-002
  2.804712589488759E-002  0.267838692194852       0.808791921087215     
  0.461277758612611      -0.388155157396704      -0.103806862615476     
 -0.469527179718024      -0.529806439374402       0.440836370027424     
 -0.269148641743942       3.509668489934200E-002 -0.199327811271621     
 -0.662909392914491       1.118866482088112E-002  0.134013740322311     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.01346894773128       -5.72176102130299        10.8430434743204     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.76442898968183        6.00995966196741       -8.75506860535080     
**************************************************
     Configuration num.     46
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.634167054296354E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95388683295726       1.920077324582413E-002  9.632300873900972E-002
  3.890258323966555E-002   7.96409265398979      -3.396411477922903E-002
 -1.571366507821324E-002 -1.614247273387411E-002   7.73415447930660     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.206745736910604       0.190262929110087       6.365034680021688E-002
   4.20189160803670       0.148614698524699       7.358167140006494E-002
  0.211584688711155        4.12141026376206       2.890579227904673E-002
   7.87357265413557        7.78138373589955        3.96551908818602     
   4.14217977353399        4.14459117435291       3.616158255531733E-002
   3.85301314296567        7.81308978806551        3.91638230255327     
   7.77286017487910        3.88864480920752        3.99222354875921     
   3.83628477427530        3.80379508034840        3.88375148560679     
   1.98167540714759        1.98563153845698        1.95852902398414     
   6.01127683200134        1.98662055929591        2.05390100060291     
   2.05610208283400        5.99184639708873        1.96432356329584     
   6.01117697862432        5.95455643292914        2.02678927209009     
   1.98767862068008        1.99930476913151        5.81887185575299     
   5.96925306451872        2.01923415057897        5.87342183128279     
   2.05548445706808        5.97806993853135        5.84653126991146     
   5.98549775504080        6.02265382512570        5.90130765151195     
   2.27550697391284        1.59288102489415       7.072982884980718E-002
   1.73589872005391       2.517153121261684E-002   2.35739740446513     
   7.88936144578914        2.27684926483425        1.70755169441112     
   5.65297112677981        2.24640837717578       6.925508906468836E-002
   6.36671665134188        7.92304014373038        1.72831991771248     
   4.10512102543427        1.60788535568781        2.30135071594834     
   1.67107145091354        6.20884236508087       6.220264745053598E-002
   2.27715535798662        3.95016461636101        1.65857778578903     
   7.97250223648358        5.67174966612612        2.40495331138592     
   6.16416889414178        5.56647932156001        7.76640065398466     
   5.72073783634927        4.02782622085838        2.38659623678412     
   4.03525601275351        6.32605232025498        1.71956725926256     
   1.80027308996699        2.34270687293388        3.85405925667335     
   1.70731665720429       1.684457732087436E-002   5.65005331081807     
  5.168507970499616E-002   2.28188424331423        6.12279481371165     
   6.43344814538504        1.81430615891623        3.94393790367595     
   6.22267043469983       3.928996871076738E-002   6.23402620097731     
   3.94750565945327        1.65466793737357        5.57514851434203     
   2.35250850699436        5.74290192067673        3.87090017648637     
   2.33160260569482        3.97675013931844        6.01495614105940     
   7.88794637677692        5.77429817928132        5.65750283655483     
   5.85756312530959        6.45078357680154        3.95811533657576     
   5.74593328431832        3.97702388007862        5.57907004381177     
   4.10374776447705        6.22847454339955        6.12489391318874     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.972060029388     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.558119617340160       2.089707248286373E-003 -0.454371061495999     
  0.190154831759708       4.682244779265826E-002  0.143212046899139     
 -0.276941716470297      -1.697764861304311E-002 -0.200622259989534     
  0.173591828997190       0.133330430552692       0.296469419582462     
  0.105087437749521      -2.781539380897194E-002 -0.187727696447464     
 -1.566817366356952E-002  0.216002851240290      -7.805025896127356E-002
  0.310992085231929       6.995433968778322E-002  0.226892248567680     
  1.875801889069430E-002 -0.146065684344795       0.345705612414407     
  0.376170573547779      -0.127158674558671       0.313421876035704     
 -0.232414863303775      -0.265739210120760      -0.485622689175444     
 -0.317838190750267      -7.795859260370525E-002  0.146468727090467     
  9.748818094860724E-002  0.598436951318178      -9.816871360621199E-002
  0.168477971111829      -0.345707613490165       8.652100611426576E-002
  0.212812158212604      -0.273738605665830       0.131226778606220     
 -0.440910425697918       0.109116126895047      -0.208503753998897     
  0.540781208505006      -0.235985694916703      -0.398702524714427     
 -0.142897526623991       0.406749029304223       0.131612023020694     
 -7.255980133248195E-002 -4.654821758686005E-003 -0.470713475823561     
  0.439168137634610       0.192292963762565      -3.022926335914143E-002
 -0.301295138828696       0.192978194317719       0.341859453926135     
 -3.369306179967044E-002  2.579142065207774E-002 -0.194637518202393     
 -6.088553731544011E-002  0.526501864217989       5.418408593726416E-002
  0.201855012941946      -0.240143390803953       7.835763265017032E-002
  0.224017056769437       5.580102869015685E-003 -0.142047126836442     
  0.203753575235964       0.124094694804798      -0.573113660394744     
  0.172158269215322      -9.635673891495308E-002  0.494719188511259     
 -0.167811844844364      -5.153209058522969E-002 -0.324184493739163     
  3.623983001867111E-002 -0.481352836198415      -7.967826652022508E-002
 -0.169723272450583       0.138257011860070       6.550231532729014E-002
  6.542812322719536E-002 -0.370535064380678      -0.399019888503878     
  0.163289131157210       6.609762332291443E-002  6.092136583114325E-002
 -0.277667764719078      -0.219958954948505       0.380487896873568     
  0.100369388553360       0.173100859951398       3.527872713030802E-002
  0.168575834621785       0.427181878927884      -0.104592560500259     
  0.187340323683034       4.566781064278084E-002  0.136949351353812     
 -5.788956093599224E-002  0.146398202995115       0.668911835047964     
  0.398927119091700      -0.260215076267813      -7.584763985917903E-002
 -0.571005758401398      -0.409193450228090       0.460054645298300     
 -0.377632466477243      -6.061430651869291E-002 -0.210750840209481     
 -0.488056578220135       5.403238856283873E-002  0.103761319122222     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.17307882021446       -4.75084086683591        11.9660770525468     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.72644746945338        6.11357714204799       -9.38436853098734     
**************************************************
     Configuration num.     47
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.638326495952377E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94339319419326       7.092348387083607E-002  4.769036688196868E-002
  3.871312835521337E-002   7.94989487625802       2.550754650364650E-002
 -1.573688806825219E-002 -1.616632945231898E-002   7.74558467026106     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.182989649960203       0.167303171324326       7.616444072673781E-003
   4.20132815201806       0.167284662335461       4.861949696598711E-002
  0.208008401357389        4.07403841588421       2.487029891796356E-002
   7.86615988379694        7.82506408792826        3.97934428671138     
   4.11470875381021        4.16102492550428       8.176946901078382E-002
   3.84248434833126        7.88532871495879        3.97744776389699     
   7.77144082984597        3.92968378952267        4.00243712623154     
   3.85901791910240        3.82986479360332        3.93666847994094     
   2.01644191138833        2.03305954971644        1.96079271852502     
   6.01824363149834        2.03085122439237        1.98489672182367     
   2.02024101652548        5.99131590655162        2.02298077547574     
   6.00835473300369        6.03307408989214        2.03008768007556     
   2.02684209407552        2.02150075398125        5.85775895702537     
   6.01188855907375        2.05400289013726        5.92097798782507     
   2.01703416076478        5.96212116402565        5.88364849217448     
   5.99512497686113        5.97183633486188        5.91192834363389     
   2.26263732899085        1.69260816078320       4.616510270847639E-002
   1.71552309503935       6.737436220732478E-002   2.20417883379354     
  3.100198540637205E-002   2.25547540659255        1.65756775612822     
   5.63621191067011        2.29950061119252       8.137245478888203E-002
   6.26180778775516        7.99033188049199        1.70823773528147     
   3.97035929267855        1.76904579011142        2.29625282635143     
   1.70143050795948        6.21790700654227       5.512876064989071E-002
   2.30327902433340        4.00082049749786        1.72569869626875     
  7.398440370503366E-002   5.73562287067445        2.30381996222486     
   6.26720165017089        5.62636781451888       0.112162043927499     
   5.77539602867370        4.02645134256248        2.33695636056211     
   4.03414161224829        6.27080120867597        1.70793890890323     
   1.79289799643101        2.37623889093886        3.94593757209892     
   1.75719913999163        7.92118253285102        5.49087785999827     
  5.635297348106605E-003   2.27902151995584        6.07265653413919     
   6.35964329354964        1.71963338202575        3.95157516825378     
   6.29213068353888       6.737472138061606E-002   6.23052388062610     
   4.06668817640708        1.79052826130830        5.55066159115503     
   2.38991194603799        5.80864240771357        3.97055758346791     
   2.24346944812067        4.01331867642619        6.18791600330101     
  0.139452557084456        5.64399553357973        5.56751101859343     
   5.74248940625524        6.35419751825255        3.91316799491758     
   5.64216195242793        3.94178636814854        5.56598443084581     
   3.93392150928349        6.33231941800176        6.23037109185301     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.066207892385     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.524288098755879E-002 -8.551045175101571E-002  0.315079160727066     
 -0.143387388540635      -9.246497505045373E-002  0.333874015483802     
  0.134357533366715       0.282758638297302       0.389081484403254     
  0.155523358557625       4.775245472880527E-002 -0.175434731306507     
 -1.441575535675253E-003  0.374675180784343       0.117080574257382     
  4.805681502630609E-002 -3.113705234848138E-002 -0.302081282505391     
  0.119173436944535      -0.302224029978183      -0.527011575950591     
  0.112757955574746       4.913744128105616E-002 -0.261986968245724     
 -7.667802387255333E-002 -0.279180454747163       0.466001578789586     
 -0.260734608575730       5.633170607590968E-002  0.610908365742126     
  0.269723078905799       0.227562964245234      -0.224377574013805     
 -3.396001091821327E-002 -0.342440194306331      -0.255224183101997     
 -2.110958094710315E-002 -0.248465259239357      -0.148716196215824     
 -0.292273657535008      -0.599370721763927      -0.688288767584716     
  0.357591145185230       0.361872439537331      -4.396376433660244E-002
 -0.135475243207545       0.360993023905097      -0.153422737985842     
  7.024109565824235E-003 -3.644359235311222E-002 -0.316964405418110     
  6.607790867465115E-002 -0.180922442663095       0.294000803376253     
  0.289845290041321       2.166517692248562E-002 -7.982047377175855E-002
  8.359736767313673E-002  3.302592783476049E-002 -0.160338652498544     
  0.142326584949935       0.153005836855146      -0.164134903240143     
  0.180524559397498       7.829198719652233E-002 -3.678612613872267E-002
 -0.276342384267929      -6.352856272260163E-002 -0.259787289094008     
 -6.385428307791532E-002 -1.815601005410516E-002 -0.139036326258653     
 -0.368799650585946      -0.129088180647838       5.328150821142680E-002
 -0.150769551525190      -6.760983620919665E-002  0.187195124158968     
 -0.137917429396616      -8.550939945013546E-002  7.270274887766047E-002
 -4.894604662875007E-002 -0.106410900815849      -1.991111650386713E-002
 -4.958562008097435E-002  0.114957791255409      -0.394897832687531     
  3.176798077520672E-002  0.325687257735758       0.586846862831076     
  5.312453147765080E-002  4.212223284614039E-002  0.466481013282193     
 -9.628444770837113E-002  0.420044560159644      -6.125254109348516E-003
 -0.218296913302364       6.828837023983723E-002 -0.164748917093878     
 -0.526458687444163      -0.309818600713330       0.211417908563366     
  0.217174245074766      -0.365067712552750       4.726450304230172E-002
  0.369016778795348       9.382564028565241E-002 -4.745160876541122E-003
 -0.733177856042862       1.110373573092008E-002 -5.342164870643957E-003
  0.181230378849011       4.078421858723576E-002  0.409219406724013     
  0.496625305426083       0.579708062192624       0.167371793905143     
  0.297549433817199      -0.395867309056503      -0.200519506802747     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.75407962585056       -4.35870324438351        11.2258477960370     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.93362491239802      -7.969241252067018E-002  -1.13390013425331     
**************************************************
     Configuration num.     48
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.638326495952377E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94229275452319       7.549542653828210E-002  4.272530291380772E-002
  3.869198575363205E-002   7.94878897594431       3.329865709357782E-002
 -1.574472040589082E-002 -1.617437552534457E-002   7.74943969128384     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.165258697498810       0.148399473610893        7.75094178462782     
   4.20083051449632       0.171222306582102       4.963261962119662E-002
  0.208532018411301        4.07129935447620       2.655600338033349E-002
   7.86481178290075        7.83169746759124        3.98247427669631     
   4.11241130385261        4.16436374334484       8.956409785119294E-002
   3.84186303747697        7.89369349360916        3.98424686461426     
   7.77195248212727        3.93167934310607        4.00211942560335     
   3.86217346231909        3.83133484719801        3.94309099725815     
   2.01871851649072        2.03952457435079        1.97455642033715     
   6.01757137797081        2.04191834922937        1.99167117983855     
   2.03058674475040        5.98829513344222        2.02981872428376     
   5.99999392896308        6.03439521079189        2.03390535171065     
   2.03367938613286        2.02811174408603        5.86812423970517     
   6.00873948705921        2.05240022467923        5.92029387973353     
   2.01909046132992        5.95806894748652        5.89583960069817     
   5.99763783514111        5.97018820679432        5.92021532116849     
   2.27353459412468        1.67384295012271       3.008619474641229E-002
   1.72220782156118       5.716759328511238E-002   2.19422093544400     
  4.939561944221377E-002   2.25634234776341        1.66268048662611     
   5.64238657740090        2.28530389710869       4.893482266231862E-002
   6.19056487393893       6.053390500533499E-002   1.68271770098728     
   3.93719696837580        1.77905613064666        2.29671503699856     
   1.67682164366605        6.20334799972687        7.78188433359576     
   2.30197246865875        4.01505759313094        1.73979897466960     
  6.711290320927854E-002   5.73300883401493        2.31082034274783     
   6.28191902057101        5.63272547037252       9.943731855569410E-002
   5.78428093338035        4.01484960970887        2.33975781720489     
   4.03227242177314        6.27606036298789        1.70866591558664     
   1.79648772367391        2.37599054629963        3.95178427953884     
   1.74668937631227        7.92574880735276        5.49941839818972     
  3.590787019051598E-003   2.27597059661246        6.07169702092951     
   6.35174083473414        1.72209452277259        3.95549105339089     
   6.29340892368820       5.716575242434087E-002   6.21835238041063     
   4.05478338454840        1.78372022410380        5.54896839912644     
   2.38300145193072        5.80111275889932        3.99264841306440     
   2.23567416810472        4.02693014411874        6.17600835350500     
  0.125859499385078        5.64317742356672        5.55556339286664     
   5.74862504896763        6.34967052132129        3.89798335905312     
   5.64030504565817        3.94093209700931        5.58514984016282     
   3.93350941053044        6.32921262364088        6.24167723783041     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.061945467984     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.332919300390454E-002 -3.965651418734555E-002  0.342414641014458     
 -0.143918332067805      -9.652581822596561E-002  0.282572356293409     
  9.234862208035829E-002  0.280865245797808       0.392673772772591     
  0.197549682878768      -4.925484906443843E-002 -0.188189121037798     
  7.527736864374243E-002  0.332167656557182       3.581405929830975E-002
  9.161787299557925E-003 -0.117644612482422      -0.288543286402568     
  0.173973546550546      -0.242296616328176      -0.506392765096838     
  7.349016741451896E-002  6.848086165991493E-002 -0.212052559581328     
 -0.182053327338052      -0.418590718855892       0.237712148855989     
 -0.262906059475582      -8.305402006731741E-002  0.376026166494506     
  1.926746733334930E-002  0.317537231712050      -0.221913885598393     
  0.159298119792592      -0.283209101644660      -0.395873697470878     
 -0.126378272876297      -0.349606561397601      -0.302628018470128     
 -0.240410754353613      -0.636451644698711      -0.794031321008279     
  0.191654925412583       0.523386812153686      -0.272818486698456     
 -0.142877540181978       0.398227335449016      -0.317460184188737     
 -7.725231106240879E-002  0.160511353100466      -0.160580562812086     
  3.182471379166954E-002 -0.227533239182043       0.349660481094059     
  0.325781535204506       3.195259543970026E-002 -0.102757664328032     
 -2.152754660730602E-003  0.172036001943233       0.183544809832182     
  0.268977861424653       0.128351010445352      -0.180952640449293     
  0.327231373371052       0.128333169845815      -4.029464544270665E-002
 -0.244791647025905      -0.123938322187450      -0.113508621735095     
  4.725060387714061E-003 -2.157463518684499E-002 -0.244197860735272     
 -0.334152419684452      -7.861184841501631E-002 -1.971689444329983E-002
 -0.253400420737981      -8.879323547995037E-002  0.458108034049767     
 -0.243094817111108      -6.881451754670456E-002 -4.079674580232838E-003
  1.583289188851466E-002 -0.219419227203687      -2.809297682803775E-002
 -7.313608971408836E-002  0.130371162160127      -0.259743739343780     
  8.369694553594499E-002  0.188217042702200       0.563217213647679     
  0.138253921808188       4.889201673003842E-002  0.506382322711372     
 -0.149433569817629       0.437587645676520       0.103267193486941     
 -0.235489233899082       0.147654638110640      -0.172553569524344     
 -0.447538712003292      -0.232939212813486       0.192687951277942     
  0.324442636141439      -0.308046033080444       5.115344613538581E-002
  0.437437357053258      -3.570982356149874E-002  0.164089412684633     
 -0.572438064163396       1.754211509485861E-002  8.951311721637990E-002
  3.800270498261551E-002  5.627697595036635E-002  0.643912537080894     
  0.423410951603564       0.581207360342821       7.877910496357744E-002
  0.313900818104927      -0.419257834398777      -0.208935045009876     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.70651187736563       -3.91898039701602        10.9170718403529     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.77024513971239      -0.793060273740246      -0.606820453419174     
**************************************************
     Configuration num.     49
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.638326495952377E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91612199243027       3.321948073933782E-002  2.741765231842009E-002
  3.871230213840537E-002   7.90332571043911      -8.641218180705490E-002
 -1.588702471484387E-002 -1.632056315448468E-002   7.81948086289493     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.188674733572064       0.193627596668576       6.203332346020588E-002
   4.20292637058132       0.106328717005819       8.094523958867676E-002
  0.214236987202916        4.09132034111493      -1.256934193158828E-002
   7.86318544232739        7.70767726569302        3.92977379395267     
   4.14641840539996        4.02250565603413      -1.190037043866937E-002
   3.89830779402374        7.79009579827542        3.82604888344815     
   7.80368571756058        3.83138074763624        3.93230880497728     
   3.89893270957567        3.74777225323055        3.91384434012744     
   2.02736071980526        1.93654726117984        1.96482657448665     
   5.99614452605550        1.96336660525643        2.03181368798043     
   2.07435363324846        5.91841018398499        1.91845851342538     
   6.03271882611513        5.91317081413044        1.91445079103489     
   1.99447654118735        1.91946591843135        5.89675320779452     
   5.99619835726936        1.93639109795128        5.91288834807008     
   2.06916387572116        5.91166448185520        5.84653922388725     
   5.97356576765259        5.92841203321493        5.83801672216622     
   2.31148832381196        1.62722596783242       8.687028613760116E-002
   1.83347855095575        7.90156975868088        2.27372399574258     
  3.989199913412189E-002   2.22169876271716        1.65563609141346     
   5.63102661134931        2.18319355409127       9.127975205407449E-002
   6.25740180768807        7.89770909597420        1.62096128957639     
   3.94098833569942        1.70387030766564        2.31475967321687     
   1.63845735518678        6.14496596702044        7.73260158566483     
   2.31630193711288        3.96343383738449        1.70096878204166     
  7.412902003178944E-002   5.66104964110005        2.25370527155904     
   6.23288476788713        5.54823939841474       7.938067154393978E-002
   5.78118605469036        3.90312963551765        2.32416417971552     
   4.04290062927650        6.16344468823949        1.61683747346563     
   1.80439668668047        2.36101028178531        3.94476570334219     
   1.77994377257208       2.985514586643282E-004   5.70156357534023     
  5.153938460539196E-002   2.14729289972822        6.28623375196409     
   6.42676426010369        1.77662081638494        3.92194420327626     
   6.31408943521590        7.85695161239594        6.09062104582555     
   4.04108655258330        1.68630394648214        5.56171717569628     
   2.45271938694324        5.79814250482015        3.94952112664853     
   2.27809135246495        3.96519827173655        6.16064798617227     
  7.086030332168461E-002   5.64280866626730        5.45229668636259     
   5.79773352164887        6.33746761741405        3.74063163038681     
   5.73768455247534        3.94065588985096        5.59207047731126     
   4.02507634998694        6.16552923174628        6.22914655311145     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.083838862331     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.235076272061969      -0.176802256593035      -0.113916602214744     
 -0.129465246098019      -0.244200214976651      -0.196673293786542     
  0.215602790184175      -0.231677425826221       0.139533185386833     
  0.443583801598257      -8.719510401783800E-002 -0.150433734812631     
 -0.253756398702013       0.542786013758965       0.113868332908960     
 -0.204228165346641      -0.114505915567825       0.311541614803742     
  0.110831592834063       0.198898527482798      -0.175618660441983     
 -0.202538877661571       0.252965085158914       0.141522599591136     
 -0.267351477349643       0.615938212221507       0.707703795818690     
  9.213271859834549E-002 -3.394649117528806E-003 -0.295706453887906     
 -9.052382738754598E-002  2.178623163884091E-002  0.227944020303876     
 -0.242082013308785       4.879949620238073E-002  0.372061555833865     
  0.540878655337624       0.494303826159446       4.859307743411495E-003
 -1.866753566852644E-002  0.167872774855446      -0.108832329034783     
 -0.179841964484030       0.238298062001857       4.821671387034768E-002
  0.246794174630160      -0.316493906703449       2.954072319921383E-002
  6.330332507132473E-002  3.545525364967786E-002 -0.152195273463406     
 -0.233631067589086      -8.178852448452949E-002 -0.357697421781716     
  0.622415568504526      -4.969117905158765E-002 -0.151791030093836     
 -5.343315895343095E-002 -8.366676700481894E-002 -9.204743240276207E-004
  4.726384166905008E-002  0.344638755748267      -0.149521674375688     
  0.619733651049717       0.141166865369415      -1.764296865093041E-002
 -1.333085062815009E-002 -5.358897906422377E-002  0.169087952097704     
 -3.054784855769308E-002 -0.204752578542181      -0.226770890874897     
 -2.522722389974072E-002 -9.429544789935261E-002 -0.201105800563289     
  0.138601170701042      -0.157143782107182      -0.288098786435109     
 -0.249371469317142       0.231766160884806      -0.119343146155251     
  0.173507465751075      -2.307587421441562E-002 -9.074017785449451E-002
 -7.144096561961061E-002 -0.249393497423071      -0.418114345902206     
 -0.167912217242782      -0.422260724059556      -0.312586548776266     
 -0.126456118313673       0.210079266964947      -0.253448408686813     
 -0.271705446057073      -0.327384963586158       0.130533669628236     
 -0.117602357837584       0.243982684106147       0.235126391334803     
 -0.169215843401466       0.194314432879846       0.192411079955329     
  0.150628632264149      -0.529309314982074       7.144070543305552E-002
  8.950433541241294E-002 -0.270736392252254       9.184475763973927E-002
 -2.304218144431752E-002  7.775087691551737E-003  0.323683777653413     
 -0.212166708309262      -0.199917585870690       0.729607256190077     
 -4.088743781591335E-002  2.970606454720287E-002 -2.304650575174243E-003
  2.214192472769011E-002 -6.839523272078611E-002 -0.260005124459219     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.74020160543008        9.50173797860533        7.81527291903956     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  1.825928852509268E-002   7.32624110419225       -1.53076272458338     
**************************************************
     Configuration num.     50
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.638326495952377E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91748302514358       3.832805746712070E-002  2.777609439243747E-002
  3.872108195481191E-002   7.90380809996895      -8.959173976876776E-002
 -1.588726690602645E-002 -1.632081195477882E-002   7.81960006767585     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.188470759033465       0.189619322494844       5.571064061019101E-002
   4.20392809111157       0.109494790766383       8.230868479594389E-002
  0.215474890218603        4.09070690267594      -1.310609162220547E-002
   7.86755520704439        7.71587460444032        3.92831054671309     
   4.14319375470082        4.02445984648549      -1.178439794082730E-002
   3.90634424298752        7.79638262431708        3.82237782449942     
   7.80669657756250        3.83703382261991        3.92823301252270     
   3.90482434557069        3.75139275562201        3.91269145098597     
   2.03355903127683        1.93898598230712        1.96289513078029     
   5.98177376154770        1.97265345652692        2.03134684488992     
   2.07058545620198        5.90857205034874        1.91906246675928     
   6.03643813779347        5.91996457103871        1.91919917526603     
   1.99406395399296        1.92384838222123        5.89938219039607     
   5.99194006781074        1.94553403317492        5.90988809218025     
   2.07011703475598        5.91459055057049        5.84816883652345     
   5.97379912863639        5.92861984389025        5.83852982038575     
   2.32392584610343        1.62594907883662       6.014249164161671E-002
   1.84320073055675        7.89305829512753        2.26821890855203     
  4.052424798945668E-002   2.21160977278440        1.66551963825954     
   5.65098196826484        2.18946767526170       7.731039229682535E-002
   6.28179576504928        7.91049109241640        1.60839855976682     
   3.94390624419582        1.70030121749032        2.31644225861752     
   1.64306626583303        6.14761371550635        7.70554507249350     
   2.33190432146367        3.96583161229899        1.69367108366297     
  8.281218858162503E-002   5.65984372167877        2.23218729509238     
   6.24535321636565        5.54250318410887       8.102792861088468E-002
   5.77546674192295        3.90297815196391        2.34048850398509     
   4.05479435777972        6.15291784227283        1.60148056194035     
   1.77821160746195        2.36492579482110        3.94607955463642     
   1.78470093102958       5.019794637363084E-003   5.68608838382766     
  4.806009220925705E-002   2.14247344327160        6.27393208234267     
   6.44039444027535        1.77194029940548        3.92555931751612     
   6.30658554979731        7.86088039961547        6.10896801151073     
   4.02899640134476        1.69610771312132        5.55491394637621     
   2.46030901282232        5.79758076011083        3.97050905509012     
   2.27308567175324        3.96784137960216        6.17555610391879     
  6.129397872484835E-002   5.63523193216432        5.46053793875590     
   5.79523274763703        6.34166617427872        3.73484198716597     
   5.73169037364111        3.95404614559240        5.57929056799261     
   4.01144750986119        6.16114436430576        6.23276213776518     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.088474321718     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.238424825335402      -0.105578066282663      -3.624101178984711E-002
 -8.177325876917486E-002 -0.313133465984545      -0.218773940335578     
  0.215207731751972      -0.291216085290708       0.111995388155610     
  0.504460326844326      -4.579353470950084E-002 -0.202590764130325     
 -0.194442461832808       0.570685106826424       8.453189958672071E-002
 -0.328793176474473      -0.177673319853223       0.342903078644977     
  6.581599024383160E-002  0.150351009241333      -0.147551132567547     
 -0.296816430205305       0.269495487417537       0.191113909916407     
 -0.463555066175622       0.503765709542790       0.601516726633651     
  0.428129587833198      -0.110460025865208      -0.305131843006139     
  7.725727198716359E-002  0.179706908309161       0.188862182938968     
 -0.222395692752729       1.161437338559578E-002  9.599376417066788E-002
  0.485031423386781       0.495921522417470      -0.103730940405601     
  4.982710881952582E-002  0.119952348722478      -0.106897120387430     
 -0.181519980931500       0.196525735675600      -9.094527927356912E-004
  0.197561619532588      -0.247961543195453       7.936101741885312E-002
  1.042293857687059E-002  7.724886610914682E-002 -4.153917512629416E-002
 -0.221776922395613      -0.113037554786260      -0.347550302721728     
  0.661975329404251       4.123560794283129E-002 -0.234854658047897     
 -0.185047181061458      -1.779935494634374E-002  4.076971634543525E-002
 -0.120082284599881       0.281856014527888      -6.748030273786795E-002
  0.628679137497641       0.165233994991187      -4.457238435038104E-002
 -5.730653839210386E-002 -2.169761650064570E-002  0.289673989837957     
 -8.103448652678504E-002 -0.210333446043874      -0.183156722467625     
 -8.763333284337356E-002 -0.128575586482222      -7.621002090304645E-002
  5.258449700333285E-002 -0.131996800003095      -0.276732021158728     
 -0.216380309421504       0.205714491390723      -0.187969132591249     
  8.916786907497316E-002  4.535198075898961E-002 -1.376633244632456E-002
  0.135552216983322      -0.271517834987432      -0.239286176720397     
 -0.200734988781520      -0.402143357793545      -0.293716432201484     
 -5.095202723322018E-002  0.233718366322363      -0.205398100455843     
 -0.428219749417111      -0.295887901001642       0.203109370967848     
 -0.163903055311630       0.180729701798141       0.101513560084010     
 -8.156313218387644E-002  0.201693460200540       0.157141350865072     
  0.128607822233589      -0.554203346046267      -1.602008316362810E-002
  6.471034865529200E-002 -0.337268218876252       1.247004136217499E-002
  0.114262970267979       8.314655808201073E-002  0.260362628397992     
 -0.149938956635525      -0.147081520788603       0.825371563927263     
 -2.468717054056123E-002 -5.295958803506839E-002  2.192268686276925E-002
  0.147404310775181      -3.529495658545089E-002 -0.247090755097386     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.78668776057404        8.92742699506099        8.35578808232124     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.44939484075412        7.65855697536566      -0.949720524224784     
**************************************************
     Configuration num.     51
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.638326495952377E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97093586832165       2.385812933704520E-002  2.016775668856553E-002
  3.855645943994213E-002   7.89385802130723      -3.215814772866975E-002
 -1.588347365759143E-002 -1.631691519303824E-002   7.81773305771763     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.154366295972656       8.250864000293784E-002   7.78336710622408     
   4.18049800349393       5.588346571137190E-002  6.873459536628172E-002
  0.273164904701596        3.99014776201589       1.815034740921852E-002
  3.341692993930904E-002   7.68950965397222        3.86520823502217     
   4.14244166414301        4.12291575737520       5.711457221427278E-002
   3.95631514896325        7.79025057426893        3.96398864442512     
   7.85638660337394        3.81671798849215        3.92165687485260     
   3.96418353193674        3.75955735488641        3.91105939077751     
   2.04406643421097        1.89874998699792        1.94902720372118     
   6.03901462292149        1.88288768659468        1.93886513589340     
   2.04998660725336        5.95144672073042        1.99877764392616     
   6.06874284677223        5.90505038733752        2.00902600734846     
   2.04365927393096        1.89659829210774        5.88516215685527     
   6.04469085013171        1.94958894488728        5.88571075530827     
   2.09083877126149        5.86118469967286        5.85520137666626     
   6.07715786302661        5.92946134502806        5.85838623865825     
   2.32894608595004        1.53956204031927       6.445784286941421E-002
   1.89057115367225        7.84345483948123        2.36438633538424     
  8.716690462220357E-002   2.10645660272966        1.61170230942248     
   5.60266079404767        2.20475366819806       6.833621491019341E-002
   6.33362394727730        7.84715692464046        1.49985167334179     
   4.10128753628266        1.67077987564871        2.30302023216648     
   1.79558112025508        6.18108399914067       4.580305649906821E-002
   2.29282626841717        3.95393014869409        1.56648322614048     
  4.869173486534194E-002   5.76057495749894        2.31178206359925     
   6.31044327434218        5.44988492814862       0.148450624558899     
   5.82018641577274        3.94205712507370        2.33536806235612     
   4.07810322216154        6.15429212119160        1.75780715462837     
   1.79053034841900        2.37891136681237        3.83608543562305     
   1.98575744049484        7.81545187565522        5.55573246303150     
  7.434445542557727E-002   2.08477899670672        6.20801282141692     
   6.40513083916432        1.65060963870884        3.85640901688671     
   6.28325664126245        7.89448382742479        6.18821137655931     
   4.04499910799934        1.82027484351059        5.58733833574339     
   2.39584972587449        5.65006558461386        3.92665351387203     
   2.22827513063522        3.89809083243159        6.16321323952269     
  9.264166892755807E-002   5.74942031944586        5.62270603512535     
   5.76837836208933        6.34071828944470        3.84825489267117     
   5.92210980683204        3.89065024422573        5.45962131730524     
   4.13070960209571        6.03130956710955        6.19764081002070     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.985979839134     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.194610111157040E-002 -0.163143777148444      -6.581414187685745E-002
  0.208850362701078      -3.787378453118703E-002 -0.150872633004348     
 -7.646019031819133E-002  0.165531545530052      -0.165365394250455     
 -0.215193232445512       0.195199650587042       0.522528688245933     
  0.165998454284717      -0.210187957033743      -0.249911447200524     
 -0.194777411881321       7.784488003616105E-002 -0.189219918651094     
  8.036852343713853E-002  0.105331118654199       7.527664174940087E-002
 -0.118713256407198       4.384537634779784E-002  0.149590722738592     
  0.356776127315472       0.585742373401813       0.333631937981715     
  8.384222492475234E-002  0.608487825207267       0.215000633370275     
  0.562270819102776      -0.769937945990682      -0.135815462107282     
 -0.344659336847786       8.307242585174179E-003 -0.512146527708043     
  0.368674926419976       0.539794631000118      -0.186299656232867     
 -0.140675351151644       5.314823896748302E-002  4.409376830207449E-002
  4.219161148080276E-002 -4.032367790120184E-002  0.284708118469821     
  0.133020575026662      -0.525869421751948       0.338408957498197     
 -0.155803349337562      -1.842493465423236E-002  0.213706281850943     
  1.137025280076852E-002  0.289342223446870      -0.320671668670838     
 -0.333327355133008       0.131949569336512      -4.040348109699737E-002
  0.245070134495467       5.509375375930869E-002  0.135882974610129     
 -0.162526318378382      -2.060438557434841E-002  0.417952176250449     
 -0.469898224252579       8.853675764574105E-002  8.388651732931096E-003
 -9.165156352930563E-002 -2.872452130445676E-002 -5.944747936392498E-002
 -0.196615997627510      -1.798972490606587E-002  0.343774065975202     
  6.834362615725156E-002 -0.494833312073394       2.459267043964037E-002
  3.063005553164281E-002  8.300086266955181E-002 -0.298385238523897     
  0.135096177686378      -0.205353255934659       5.161249440164879E-002
  0.215672160168018      -6.115385700584909E-002 -0.397873037995464     
  0.147207675220226      -0.410674272612419       2.053596574705294E-002
 -0.332106951401203       0.237010645517023      -9.642132286093213E-002
 -6.715252314702459E-002  9.637752092753613E-002 -6.589455835758426E-002
  0.194578374614648      -8.037640595548839E-002 -0.133077631961505     
 -0.218018117678922      -4.743131291042986E-002 -1.126470889901263E-002
 -6.342650515912394E-002 -0.249985659265867      -0.201214396060973     
  0.108207487522281      -0.241392686535307      -0.240432037679097     
  3.465921521506041E-002  0.253519998699728       0.264458486839849     
 -0.327905074603869      -0.170092242709810      -0.243350473843453     
  0.646067108664731      -0.194129527187692       7.726430911120016E-002
 -5.392994519606672E-002  0.247617177396884       0.236910721374172     
 -0.217756602813552       0.128241188661652       7.200558429436874E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.8127982286474       -3.98982673256060      -0.851400524853407     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.30060703453531      -1.367073999259785E-002  -5.20772746201327     
**************************************************
     Configuration num.     52
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.647823475675607E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97221451015019       1.718525223995051E-002  1.622511939527267E-002
  3.853034705004608E-002   7.89009243091016      -2.832400635377267E-002
 -1.587957314561038E-002 -1.631290824061294E-002   7.81581325339012     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.154491000544604       7.771285652530752E-002   7.78220590598747     
   4.17986399492254       5.323272021960334E-002  6.564068517208010E-002
  0.274219556531078        3.98573597509579       1.867220157809170E-002
  3.323027921046133E-002   7.68633799195399        3.86368157877218     
   4.14935295029821        4.12378970558966       5.752194681461443E-002
   3.95689244013185        7.78190947555498        3.96745534517151     
   7.85823368036021        3.80572251994911        3.92057197596796     
   3.96549767680583        3.75440935679594        3.90542420095225     
   2.04227058858863        1.90038465637354        1.95354657727367     
   6.02865682981488        1.87405681590554        1.94310883669064     
   2.04712786570256        5.94534311261362        1.99878364015730     
   6.06819885276087        5.90774933644257        1.99994117304540     
   2.04790207161790        1.89294230977782        5.88239802810680     
   6.04992093432725        1.94584882114320        5.88049246377161     
   2.09380980599365        5.85565256744752        5.86189793520959     
   6.08025854985494        5.92377332368369        5.85314229407216     
   2.35007528997468        1.52104125126629       5.977602541931056E-002
   1.91559166335373        7.85269049499938        2.35990999268502     
  6.452149223775526E-002   2.10660873880518        1.59758644448387     
   5.60341626723601        2.19544321252800       6.447802558656228E-002
   6.33152578460384        7.83067146075706        1.49540174225885     
   4.09189305602067        1.67058512034976        2.31229723670121     
   1.79321021917377        6.17906860418208       2.426970778308052E-002
   2.29073934497149        3.94208327002191        1.57361568046737     
  5.829144133699878E-002   5.74662141696393        2.32533825585499     
   6.31159385449011        5.42382136734058       0.162165925743331     
   5.83033110594524        3.93144131222356        2.34622694687941     
   4.07796433425401        6.14818826473274        1.73839665370505     
   1.79783346935306        2.36658628777571        3.83322191480182     
   1.97345397001741        7.83362872137249        5.54137236214856     
  7.346107106915709E-002   2.07823394870023        6.21802271899298     
   6.41724455065190        1.64415291183945        3.84668506892007     
   6.27343809620840        7.86474412849436        6.17350330227904     
   4.05891152643331        1.80597055915915        5.58200736973552     
   2.41623263496093        5.63896409323248        3.93398557727644     
   2.20841592258446        3.88789531259794        6.15776078055683     
  8.018177725247845E-002   5.73971601047831        5.60902670450619     
   5.78560402645059        6.34266730843590        3.81684718366875     
   5.91722758641929        3.88136347694559        5.46332325841135     
   4.13356571948275        6.02263882286022        6.19198460306141     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.021591795776     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.731273050133555E-002 -6.035287308175941E-002 -0.129657424592906     
  0.230967225229861      -6.017210364756346E-002 -0.189688127004102     
 -0.123374246402097       0.117525968982162      -0.134830364879391     
 -0.144836952443385       0.166750084874405       0.510911181730136     
  0.142220762832383      -0.282288955147455      -0.245584061423695     
 -0.178846352019773       5.609801870466703E-002 -0.184724176098184     
  7.064846731484878E-002  0.153610343397468       5.278087944991374E-002
 -8.552558801567464E-002  3.660517319527867E-002  0.176088988565685     
  0.358544886538328       0.514287504553567       0.178807804730574     
  0.174616371212103       0.673752707552538       7.908636729167304E-002
  0.624744861849572      -0.699217979438166      -0.124824704301433     
 -0.253381530637452      -0.218625601608311      -0.463728843685074     
  0.356276667064215       0.558155447310969      -0.167033333319591     
 -0.192127103806008      -6.652701145607028E-002  9.122539984902318E-002
 -4.368347551866131E-002  1.618097585041119E-002  0.100542191347241     
  9.209935638233395E-002 -0.634385904632382       0.252848163526598     
 -0.351596360409888       0.146734651905005       0.263284366334992     
 -0.170331972142461       0.143063020174926      -0.297558326244455     
 -0.152679046487712       6.119968804306759E-002  1.819849821549976E-002
  0.193268597601860       5.308895124765479E-002  0.214214275358278     
 -0.132711977379996       3.307000511554273E-002  0.392113270860041     
 -0.237311967252965       0.116898068308867      -3.580218937112740E-002
 -9.291243372789812E-002 -6.760321476647385E-002  1.380175714720741E-002
 -0.171339004912506      -5.387601548882403E-002  0.271388461748208     
  1.071359776108640E-002 -0.382141993365005      -7.245175215772109E-002
  5.222647849266519E-002  0.142537449575581      -0.419989893124068     
  4.680345513620721E-002 -0.146466899165667       1.590360777117938E-002
  0.244419754896093      -0.129693221452587      -0.333732473375656     
  5.903916806925977E-002 -0.342950057794538       8.266576132461147E-002
 -0.299178198481312      -1.163319730910333E-002 -4.889681917803614E-002
 -0.111819489742295       7.655851629475245E-002 -0.111173478987733     
  0.153670363909102      -8.406239787634630E-002 -6.661747314278371E-002
 -0.112037012908986       0.144808489674271       4.691930631141419E-002
 -0.116793870804166      -0.188353771987045      -0.203274836430751     
  4.621451477024040E-002 -0.137651406010679      -0.165101249981980     
  0.137182444228011       0.200871494034583       0.288864066877208     
 -0.191632224199121      -0.130079222311964      -0.203374326322104     
  0.504270486867105      -0.156538986941363       0.328038914175639     
 -2.732078156018728E-002  0.335535271554861       0.214119000440220     
 -0.222772458428382       0.120253395604669       1.902381174475702E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.1058527464723       -1.88943276063627        1.72427055495261     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.15430897656521      -9.740832276138887E-002  -4.99026031541992     
**************************************************
     Configuration num.     53
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.647823475675607E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97377289619684       1.091861703954785E-002  1.114895761553821E-002
  3.850717590477995E-002   7.88655615796798      -2.539168137279558E-002
 -1.587599551340974E-002 -1.630923297910334E-002   7.81405236821086     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.154307629950849       7.282104172945515E-002   7.78106976641634     
   4.17955097550957       5.045682260259229E-002  6.137578257518864E-002
  0.274599303030939        3.98175456330367       1.883430111405377E-002
  3.334562130157491E-002   7.68355430490386        3.86209577455870     
   4.15715100036173        4.12466083632968       5.671963872774238E-002
   3.95714237099752        7.77429618317116        3.96919781445333     
   7.86030140099904        3.79534345286814        3.91796939006685     
   3.96651833458661        3.74929513910905        3.89954838701555     
   2.04111363581328        1.90396635214040        1.95852998301275     
   6.01877988289980        1.86792473865055        1.94744002236034     
   2.04713610127876        5.93708748056716        1.99678335551244     
   6.06759921738911        5.90992025287601        1.98692364723117     
   2.05420940559831        1.89131280031535        5.87867013645774     
   6.05405303644284        1.94155575725415        5.87558289692181     
   2.09632716139411        5.85112312031714        5.86810273019914     
   6.08400487460014        5.91488038630734        5.84778707966343     
   2.36477239349231        1.50471610876387       5.671279370108302E-002
   1.93709412784565        7.86322973873009        2.34986411968487     
  3.993987593159707E-002   2.10651580732580        1.58507193441377     
   5.60695699566692        2.18761321122660       5.941480252451214E-002
   6.32762101408181        7.81459412887667        1.49213877916525     
   4.07756120400629        1.67101972308984        2.32125278848109     
   1.79113178254423        6.17678986948510       2.731500261351235E-003
   2.28462369451765        3.92889754886553        1.58420141303946     
  6.896027244228627E-002   5.72634399459371        2.33906431878688     
   6.31182403062975        5.39903393921813       0.167663468604495     
   5.84279248147949        3.92153847190736        2.35254742300886     
   4.08024795586702        6.14250229043586        1.71369481963167     
   1.80700862907600        2.34908961060079        3.83251995173063     
   1.95738451779648        7.85320651836837        5.52478338468237     
  7.170799924693068E-002   2.07156880979635        6.22496096376477     
   6.43199909683227        1.63671806623334        3.83816642181587     
   6.26233432717915        7.83923556111399        6.15662124246693     
   4.07017370839774        1.78966253393938        5.57338779643637     
   2.43840977938768        5.62493112265313        3.93855171390880     
   2.18956018479732        3.88228837732587        6.15705309398256     
  6.396548704552475E-002   5.72809294701188        5.59070975553804     
   5.80833748724976        6.34417576545590        3.78946444570337     
   5.91257072016370        3.87597020489645        5.46911774118299     
   4.13256466773199        6.01473633659472        6.18667466265663     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.027037071341     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.117459232312017       6.554403466192531E-002 -0.173373793920613     
  0.260966803370475      -5.790566676029318E-002 -0.222667663536237     
 -0.170489434852152       4.744237568838663E-002 -0.106101938940713     
 -8.370272944276987E-002  0.132429064303089       0.473043789073524     
  0.101267825057254      -0.368149488573813      -0.245092765428279     
 -0.140367453175570       1.640190592228989E-002 -0.193549751027404     
  7.803927528901933E-002  0.174524865473354       3.285704432836469E-002
 -3.929583507105437E-002  1.535115884850397E-002  0.201916926192584     
  0.335389303180624       0.410648912382054       3.432174659449665E-002
  0.260433497614436       0.706241009949464      -5.009497451026482E-002
  0.630834958501041      -0.602487743389266      -9.783039609551310E-002
 -0.133511915802828      -0.430542445174320      -0.362556760349770     
  0.279802159451022       0.577338519136410      -0.129781121567089     
 -0.208756327229062      -0.155015343476421       0.121488011699679     
 -0.115434315508563       5.880163603619308E-002 -0.115700226850996     
 -3.025166321567200E-003 -0.699709689029942       0.173266546608716     
 -0.509324620789416       0.300166570097481       0.284245038126978     
 -0.329510838437052      -2.160089911082221E-002 -0.258231610090307     
  7.710243392561317E-002  1.814478792063662E-004  7.807824335904000E-002
  0.112615525696733       5.172065529715628E-002  0.264661549725647     
 -9.042993509539796E-002  8.483997674127280E-002  0.330940167315421     
  3.799920664604241E-003  0.149024751163745      -8.181234115651849E-002
 -0.103605040534429      -9.601195273640503E-002  6.928846723739288E-002
 -0.106387006447277      -9.264384962197264E-002  0.171110665534844     
 -4.365249449224899E-002 -0.241061468437030      -0.199464844138536     
  8.005942695399619E-002  0.219307445911858      -0.521750924011324     
 -7.278173320611703E-002 -9.024342175080681E-002 -1.747582529816433E-003
  0.242335806321552      -0.207135544679441      -0.234885135690376     
 -4.146349018604248E-002 -0.225233675487691       0.125836353302713     
 -0.237137435517399      -0.284582069539615       4.654622809607544E-003
 -0.130741667226859       7.165769300616170E-002 -0.139403100472407     
  6.758777638595552E-002 -5.886713539516806E-002  7.276733466591301E-003
 -1.663423492408441E-002  0.291210462874882       0.120493785301151     
 -0.152155382718876      -0.111684907427636      -0.185858530634539     
 -1.827268270840957E-002 -1.063550955161290E-002 -4.664557924827196E-002
  0.241084117982727       0.107760258611237       0.287199818035311     
 -1.759951275635561E-003 -7.917217648570171E-002 -0.130237774940722     
  0.302734832193374      -0.114847695906006       0.526636832248377     
 -2.447635248592831E-002  0.360718106236935       0.170432209246600     
 -0.178678802020575       0.120759488857785       2.798865574356922E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.43213866108391       0.710525620972200        3.84773721760423     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.71560541138877      -0.342859349386684       -4.40823989285330     
**************************************************
     Configuration num.     54
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.647823475675607E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97519267956346       4.798792828674761E-003  5.658736789601155E-003
  3.848536519549765E-002   7.88335661001235      -2.232011762065915E-002
 -1.587367127990212E-002 -1.630684531999772E-002   7.81290839696914     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.153975081883800       6.788125271280644E-002   7.78063329662915     
   4.17982380102560       4.679741872076279E-002  5.657163628508920E-002
  0.274264685111204        3.97802932559209       1.892331598661715E-002
  3.328808790234936E-002   7.68177288815862        3.86190657159987     
   4.16475472138582        4.12494331554817       5.601296806068409E-002
   3.95639790509913        7.76722420610563        3.97123343566045     
   7.86240219858059        3.78558788891787        3.91565013239902     
   3.96739118603730        3.74461562176851        3.89413621061023     
   2.04066600139682        1.90911495202299        1.96391316733043     
   6.01037924290035        1.86570804520106        1.95128433933706     
   2.05083034052706        5.92619891570042        1.99424466212405     
   6.06666443643296        5.91081436294487        1.97239605513552     
   2.06092757188101        1.89207103947587        5.87556704766792     
   6.05727211640302        1.93574630177075        5.87207005753513     
   2.09787071899772        5.84681451033284        5.87430480676835     
   6.08737961923043        5.90319328379014        5.84426132643760     
   2.37160334811314        1.49011071678919       5.574519349398513E-002
   1.95165300584094        7.87142666652105        2.33740891946818     
  1.618793229154319E-002   2.10597748987691        1.57313485149977     
   5.61167849976856        2.18226678035252       5.450970805297234E-002
   6.32165027680718        7.79891890549030        1.49221324019557     
   4.06195023633453        1.67455698332007        2.32676070546861     
   1.77403538511985        6.15670697434868        7.79468534698214     
   2.27617406677775        3.91442227649755        1.59820191555161     
  8.016925631030485E-002   5.70343582133016        2.34832367335407     
   6.31306571122196        5.37481512704401       0.165396293608145     
   5.85424373468735        3.91199735391593        2.35660562771547     
   4.08484451520656        6.13354529940939        1.68568268795807     
   1.81560237697768        2.32882611161221        3.83667735425014     
   1.93655699121978        7.87014908501169        5.50929476757362     
  6.824881289860255E-002   2.06578109169724        6.22956534363012     
   6.44798835442753        1.62783499111106        3.83284800695109     
   6.25022993497878        7.81884482708441        6.14091037248550     
   4.07932274657730        1.77273093498094        5.56232652680625     
   2.46186698155719        5.61055240386281        3.94338385563984     
   2.17293268435587        3.87638988626801        6.16280082854763     
  4.818084033125710E-002   5.71680346201569        5.57066045556974     
   5.83634872108778        6.34390138845286        3.76799084754715     
   5.90875599044124        3.87551639898873        5.47911432914175     
   4.12950697190355        6.00934182697590        6.18376156749463     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.002301237691     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.131157150292313       0.189081538164488      -0.194957416017400     
  0.266369995330905      -2.468022659164313E-002 -0.252810668971834     
 -0.207115909788920      -2.955788182974432E-002 -6.955060049992594E-002
 -2.189568666957289E-002  7.990519382055505E-002  0.412117334452817     
  4.887798273788410E-002 -0.451236373490862      -0.253943894646514     
 -9.247679003000696E-002 -2.975190084464113E-002 -0.212666136062194     
  9.006058374462626E-002  0.189457721613137       1.529085094425725E-002
  1.133642874023926E-002 -1.699804431909923E-002  0.232776602086388     
  0.289166019749955       0.271024526108355      -8.903885145220056E-002
  0.334893431659628       0.688314079401035      -0.157905839182047     
  0.563914289201805      -0.492450076911788      -7.258850880578124E-002
  1.845667899767115E-002 -0.624521446869458      -0.234245961665475     
  0.163793920769777       0.555446963231391      -8.204802185641849E-002
 -0.205414564419109      -0.192533283046988       0.137735756156649     
 -0.159287443726992       8.071676254786014E-002 -0.323189912398168     
 -0.103622009173787      -0.706393512407349       0.104222334634739     
 -0.606758949552217       0.420778081595785       0.232283167109461     
 -0.429055985659704      -0.165424785622508      -0.204721785921598     
  0.272986233479906      -4.889865843982475E-002  0.143958075051455     
  2.674490086857181E-002  3.673958723040578E-002  0.293971822857562     
 -4.795960122265151E-002  0.170636229365563       0.242213861261958     
  0.249299356393617       0.158325133431700      -0.103615309775023     
 -0.119315315408447      -0.110689278609469       0.117439146956466     
 -2.170425688499323E-002 -0.111743728994777       7.047808835773842E-002
 -8.190091258280542E-002 -9.827413710731260E-002 -0.320782508854158     
  9.418064295724546E-002  0.322035710203173      -0.562675603362429     
 -0.189770987742020      -5.307277757542806E-002 -1.173080040294360E-002
  0.211867541430672      -0.268107736794253      -0.107714772400106     
 -0.134057373180511      -8.802480077335904E-002  0.166157506666010     
 -0.135772018584530      -0.494425513917820       6.402428900357399E-002
 -0.137128469505529       7.213777614850422E-002 -0.153379829531315     
 -5.288063706705963E-002  8.541717431335331E-003  4.949944380985184E-002
  6.535367230755812E-002  0.372749430087460       0.199691784318451     
 -0.170853633103915      -3.810537099190257E-002 -0.149355844635866     
 -7.813348992235229E-002  0.112306968708738       8.150925795384290E-002
  0.338337459145711       2.153364510890116E-002  0.254528070244199     
  0.189435357919734      -3.776595632069346E-002 -4.029614253156130E-002
  5.017598757622851E-002 -7.305088235258618E-002  0.652361900172918     
 -4.287825829376670E-002  0.306435023477429       0.103606331085962     
 -0.116221345336553       0.121399656014309       3.059063975201774E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.77529512758374        3.88284609690306        5.60674355974125     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.15822965648250      -0.550598981879998       -3.69195208114972     
**************************************************
     Configuration num.     55
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.647823475675607E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97610484305484      -8.778611933723680E-004  1.119191871544540E-003
  3.846534653862484E-002   7.88023672642117      -1.994287326509180E-002
 -1.587182662086910E-002 -1.630495032236555E-002   7.81200046887910     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.153474708469810       6.289726651578874E-002   7.78028456392327     
   4.18020088913946       4.307930809344918E-002  5.181400745744506E-002
  0.273167687913172        3.97447048536159       1.887258029924206E-002
  3.290750336971016E-002   7.68005338970975        3.86192931713353     
   4.17233195311397        4.12461514714416       5.554903824760635E-002
   3.95478941692109        7.76103222743498        3.97279950126763     
   7.86413453488220        3.77634432935994        3.91414504089648     
   3.96765173075204        3.74036178445703        3.88950504773247     
   2.04086056618923        1.91485785620611        1.96873814393290     
   6.00350647666580        1.86708336508308        1.95525789921575     
   2.05733844182512        5.91280027720483        1.99087556720078     
   6.06525916182726        5.91052202681431        1.95720450286452     
   2.06792181926858        1.89551757086970        5.87178272414700     
   6.05898192010459        1.92892498478180        5.87004218938841     
   2.09782501002821        5.84305717202086        5.87876142227618     
   6.08939920543876        5.88925724917221        5.84157160946974     
   2.37096132891188        1.48025046630774       5.570113481525547E-002
   1.91918810670983      -3.524465887029473E-003   2.34239528025436     
   7.97263976750351        2.10511382548979        1.56436355446548     
   5.61647185246005        2.17701936167689       4.992101429310994E-002
   6.31619617919532        7.78679068589288        1.49493158235001     
   4.04870571828947        1.67867974448363        2.32926407383163     
   1.77098485926998        6.15246355575807        7.77340696309225     
   2.26591053493314        3.89887135444864        1.61425488333347     
  9.250624014616304E-002   5.67912764536506        2.35176165906244     
   6.31430862004683        5.35346258131392       0.156444640361363     
   5.86253802635645        3.90245653253735        2.35959485461428     
   4.09013427410490        6.12149907237449        1.65473304464030     
   1.82209896520760        2.30838480765245        3.84732134349021     
   1.87408623858056       6.151886523256855E-004   5.51372232933146     
  6.233838217435887E-002   2.06069795056544        6.23301214957815     
   6.46267160416379        1.61864558468333        3.83238537692873     
   6.23764863527243        7.80500082366409        6.13110095937836     
   4.08472605816323        1.75612481998623        5.55052379359244     
   2.48488552176140        5.59692253313853        3.94940402272933     
   2.15976288994984        3.86669734890343        6.17420879530159     
  3.478999258266040E-002   5.70504314670517        5.54858717911893     
   5.86356478257497        6.34063886304670        3.75694990548852     
   5.90601090905824        3.88024052147159        5.49389864901085     
   4.12630450348275        6.00540103689105        6.18206627849723     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.961284090015     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.137196844352694       0.314112261503714      -0.199336371222607     
  0.252539768872890       4.364954581588153E-002 -0.282855712005192     
 -0.230062107075904      -0.114909672865007      -3.579350720323216E-002
  3.212607011549507E-002  2.336754059732128E-002  0.334858087410215     
 -1.137951133913998E-002 -0.540878767838029      -0.285379987173583     
 -4.691876466636648E-002 -7.943690665434931E-002 -0.232309534102033     
  0.101334128201248       0.194929864638534       1.398310704314771E-003
  6.990643061723749E-002 -5.403340313431096E-002  0.274522217448493     
  0.213240389566184       0.112967613998821      -0.170201038472189     
  0.408222982984014       0.627665991454885      -0.241719564837076     
  0.447649823742408      -0.369875725450645      -4.783991845603768E-002
  0.182415791854009      -0.776437275214291      -5.171751620006779E-002
  4.321217163645770E-003  0.455050527551968      -1.127973502179810E-002
 -0.181978362929315      -0.191899334218620       0.153311241077483     
 -0.173430939929400       7.113200876097434E-002 -0.499421389391449     
 -0.184344755864672      -0.625220179961585       5.295019148715047E-002
 -0.632226954777219       0.489694773536547       0.130259979665374     
 -0.461771687270020      -0.286323612354246      -0.141488225199453     
  0.406605999147863      -8.157529770848136E-002  0.212584534309193     
 -6.040555076645835E-002  3.369144308531358E-002  0.304619648106197     
 -2.454380901470223E-002  0.234906407283830       0.159054091649384     
  0.456903040129995       0.153342531830741      -0.106895427047093     
 -0.122405594336815      -0.129425054881641       0.193558938219971     
  7.937466801020718E-002 -9.442937443703982E-002 -1.350115515841754E-002
 -0.120875684771348       3.744170421399880E-002 -0.422874103410582     
  9.962289377501442E-002  0.439674958636246      -0.523714153193950     
 -0.289558855307171      -1.873276437072606E-002 -2.733418636727317E-002
  0.159031762630492      -0.306591814479648       4.539957633077188E-002
 -0.198027953749439       4.303243024941639E-002  0.159258020546933     
  6.790170440744235E-004 -0.607839661976842       0.142487941501062     
 -0.125730816048760       8.039468865672121E-002 -0.165223858610485     
 -0.186911147553812       0.105136794748730       6.427474462940673E-002
  0.129017286259961       0.357229807161860       0.255455368259049     
 -0.162350136091077       3.363978131324021E-002 -0.102807997046238     
 -0.133571811609574       0.217126654919162       0.152461908505674     
  0.429863679267234       5.666359860074291E-003  0.195082107924615     
  0.358060100901828      -3.915352961301210E-004  6.209610044634553E-002
 -0.198121245616121      -5.296477586288144E-002  0.626240797123747     
 -8.485705516799155E-002  0.170735266690725       1.596460170089986E-002
 -7.388298760078339E-002  0.120405728861543       3.559246686524794E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.96414470482016        7.06575317139463        6.65819511136788     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.53174469005676      -0.688994778038575       -2.84857225135882     
**************************************************
     Configuration num.     56
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.647823475675607E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97700031633995      -6.203645312054286E-003 -3.217205643587941E-003
  3.844601455718267E-002   7.87686951349017      -1.850188471686462E-002
 -1.587099960053666E-002 -1.630410073348430E-002   7.81159341532899     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.153352326640492       5.896678415695823E-002   7.78038678572400     
   4.18073263358304       3.947480804332308E-002  4.657614463056077E-002
  0.270641724910899        3.97064268459897       1.870116920625762E-002
  3.289962804164102E-002   7.67810173637594        3.86170272814459     
   4.17971396422370        4.12365780955189       5.436950674226742E-002
   3.95314528347782        7.75526416927441        3.97293974346830     
   7.86591297926794        3.76724835473350        3.91237928547452     
   3.96775978705044        3.73556090764311        3.88506786796079     
   2.04239688043977        1.92106996342680        1.97328230235564     
   5.99795271175576        1.87210163947460        1.95894514937856     
   2.06660313626058        5.89710081722360        1.98642858511542     
   6.06404144353123        5.90740371487291        1.94147044485317     
   2.07465808587212        1.90028099675784        5.86767698840083     
   6.05964632338966        1.92120575640796        5.86921676138402     
   2.09545974813130        5.84007382114563        5.87993897128128     
   6.09007822019708        5.87269716354209        5.83890328736746     
   2.36381572866318        1.47714734300861       5.557640193237629E-002
   1.91760576777876       2.194928330451776E-003   2.32536208164691     
   7.96169852985013        2.09838914941419        1.55551944247510     
   5.62215385977205        2.17312886131613       4.663946618966260E-002
   6.31058728942083        7.77767970789430        1.49875636048928     
   4.04091345721396        1.68527857332944        2.33099394664394     
   1.76625182485182        6.14513019172487        7.75619520574167     
   2.25364229031932        3.88340622494614        1.63180201823484     
  0.104993584402544        5.65554549447426        2.34765062008227     
   6.31541385313664        5.33903533060548       0.140946340714244     
   5.86583378502740        3.89367764450757        2.36087719618336     
   4.09792889699082        6.10455944108513        1.62242333890972     
   1.82656697119979        2.28881990347136        3.86356947867041     
   1.84976218030885       6.782573816148425E-003   5.49854259876375     
  5.405645259170829E-002   2.05641584979536        6.23396140338875     
   6.47502704167051        1.60898993517455        3.83396670274424     
   6.22724514133865        7.79600272648013        6.12714436477315     
   4.08756506380459        1.74114923723359        5.53910645807392     
   2.50713881788737        5.58549795409402        3.95842023003984     
   2.15202610280325        3.85548820212517        6.19094370109628     
  2.481160887797656E-002   5.69270589495067        5.52691696162209     
   5.88649745203801        6.33710034401668        3.75405046824783     
   5.90416775393439        3.88757502201300        5.51069681105097     
   4.12391659560559        6.00442994734553        6.18140498187687     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.923501048688     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.154556492479401       0.418918186410243      -0.178960501214717     
  0.234914707893883       0.138915464380111      -0.306866975088550     
 -0.240511336625189      -0.198155410638524      -3.674006797662557E-003
  5.294333021160755E-002 -2.544745858341591E-002  0.241917273973063     
 -7.678306544358406E-002 -0.634127447015533      -0.339184134860837     
  1.845313846314325E-003 -0.117552134355159      -0.243814273532893     
  0.104675256308611       0.182490800232953      -1.383890104677114E-002
  0.134463347198106      -9.203594717167345E-002  0.333728086895109     
  0.114640078799320      -7.100334623826596E-002 -0.222509148193309     
  0.509048011971277       0.502007333522772      -0.312980972150485     
  0.294804708464673      -0.235774805276623      -1.600065092126684E-002
  0.345291337166010      -0.847380579927105       0.179100624738991     
 -0.163291424637176       0.303128674334317       8.021346902434798E-002
 -0.146516763641055      -0.175415847469019       0.162134995625560     
 -0.157821774543802       3.839562250518729E-002 -0.595360798790311     
 -0.231351664562733      -0.443144135807858       1.580697801616284E-002
 -0.579772470436325       0.494200052037561       1.641349281061895E-002
 -0.415610607748692      -0.395993620173613      -8.474715614787602E-002
  0.464240344592890      -8.017376959609013E-002  0.260752703806005     
 -0.142754320419301       4.132623930922140E-002  0.295455055204591     
 -1.690773242986989E-002  0.263001245399260       8.267866013338628E-002
  0.571992093622945       0.124758532587279      -0.105695739271872     
 -0.113064440096272      -0.136266110727184       0.279177501380637     
  0.190809801635151      -3.544644916575163E-002 -6.851801384988684E-002
 -0.172515749814400       0.145867322993150      -0.476084513486347     
  0.110510202889911       0.529979068478078      -0.411609321036001     
 -0.339994330681754       3.087152527869608E-002 -4.832354489421350E-002
  7.151879010730861E-002 -0.305071104154488       0.206683942858515     
 -0.231452046277882       0.162972606554265       9.613327605864065E-002
  0.158262291187496      -0.643941257837800       0.243049953901899     
 -9.541550391484650E-002  0.100449347434138      -0.166771924611049     
 -0.314420394653339       0.223116537949922       6.760571159162976E-002
  0.174840660903417       0.267321675802755       0.288570930055252     
 -0.135336104372991       9.348235025997657E-002 -4.876421882544946E-002
 -0.193674037846691       0.296732311342501       0.114835213373952     
  0.502377058922818       5.642084017745686E-002  0.107923141278565     
  0.498530255979544       2.649920855034629E-002  0.160839333006003     
 -0.403111661505201      -7.711176474345158E-002  0.469664029344940     
 -0.139711678891040      -1.484229000770302E-002 -9.168379532638328E-002
 -6.790518180355185E-002  0.111370058991119       4.326138659462474E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.23582033264499        9.44040011240616        6.64020150896493     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.87669244959781      -0.608775444622173       -1.93021945318372     
**************************************************
     Configuration num.     57
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.688629116603529E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97799071275184      -1.226505731095267E-002 -7.535973714342652E-003
  3.843022194619578E-002   7.87419599068061      -1.713848512059737E-002
 -1.587158731953956E-002 -1.630470449065403E-002   7.81188268645269     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.153269524740802       5.631681392228741E-002   7.78136826498201     
   4.18123163623163       3.586032025998175E-002  4.090840984117056E-002
  0.267576933592377        3.96717293114706       1.809790237690508E-002
  3.288864131793903E-002   7.67649762198092        3.86230374353529     
   4.18673075830801        4.12224723118612       5.260683783675645E-002
   3.95125811167333        7.74958841181428        3.97308564100574     
   7.86817886344311        3.75801704315129        3.91137288814661     
   3.96788619532117        3.73011459437408        3.88139812081659     
   2.04430049266793        1.92756118005696        1.97764085708067     
   5.99354057664924        1.87901257964510        1.96161777078263     
   2.07738554267980        5.88154823078087        1.98226067612066     
   6.06384575936220        5.89993899439121        1.92673326448218     
   2.08064677455784        1.90616847949175        5.86508690282775     
   6.06003239998714        1.91207269461977        5.87034925692328     
   2.09150576321081        5.83887926914380        5.87873584041977     
   6.08957952985454        5.85480278907413        5.83596613391415     
   2.35058643918254        1.48040270178327       5.498408743817847E-002
   1.90983557662834       2.919977839753772E-003   2.30892814032308     
   7.95895132237231        2.09049599319266        1.55294572172115     
   5.62535262811688        2.17009708148030       4.600380772881239E-002
   6.30386066308273        7.77346515562646        1.50321219210464     
   4.03943081658208        1.69248821376648        2.33308388233633     
   1.76081285693030        6.13491233928391        7.74596086992590     
   2.24195988494463        3.86792321166320        1.64895765123056     
  0.115777274749324        5.63489419113256        2.33610831145414     
   6.31771022795608        5.33146268649787       0.120645707509093     
   5.86413428381659        3.88754215739142        2.36026077411956     
   4.10656298657191        6.08438622599755        1.59055574082097     
   1.82784574496550        2.27136768297764        3.88496050864733     
   1.82703547170795       5.416659029131262E-003   5.48879776855742     
  4.427060120216257E-002   2.05315897738099        6.23445893328407     
   6.48279143807798        1.60203905567547        3.83779623359384     
   6.21810622235993        7.78925297952894        6.12912971980213     
   4.08829546843721        1.72693201622590        5.52895614952087     
   2.52771546331182        5.57729708896161        3.96759850782102     
   2.15135597933744        3.84141198309030        6.21106227950375     
  1.867066341575549E-002   5.68041725300709        5.50978026470488     
   5.90154452776608        6.33263617228178        3.75713653488162     
   5.90034362181396        3.89597180832457        5.52561264736582     
   4.12271644298496        6.00464989347121        6.18136325378082     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.899440130765     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.153508070889138       0.480584994365317      -0.133924007365083     
  0.196242426662125       0.225434367413822      -0.317903948620870     
 -0.221648491733779      -0.260028872150525       3.854805338824191E-002
  4.560514420031284E-002 -5.042075414171707E-002  0.143462442554047     
 -0.159642783161624      -0.709319104097962      -0.407414472126277     
  4.364963978244416E-002 -0.137020861342523      -0.248386794867420     
  0.104718571222842       0.164975169773908      -4.526956220583402E-002
  0.181193986286621      -0.121289169864677       0.399257438243415     
 -1.219650657568480E-003 -0.265313395986196      -0.239231385110013     
  0.616859146717032       0.342431944523698      -0.343168740865189     
  0.137114873583615      -0.123612920564074      -9.404419752149229E-004
  0.481751402231125      -0.802772967640474       0.377678389666963     
 -0.314304336155720       0.101714062824965       0.179774264899811     
 -0.127695769844435      -0.145738899429078       0.154973467534392     
 -0.115793116144947      -1.631311561242272E-002 -0.592532428556292     
 -0.252853709511061      -0.202767125058249      -4.513746020761896E-003
 -0.464541301464179       0.437506108657169      -0.115005764412528     
 -0.321526207558013      -0.446299892094658      -2.843561532828795E-002
  0.408794004949949      -5.325576814982726E-002  0.287645702705257     
 -0.183181424838989       4.893556798077545E-002  0.272591483000176     
 -1.748388268878667E-002  0.254162507196614       3.559350497111457E-002
  0.609492530248522       7.949260669333282E-002 -0.102856009220853     
 -0.102789562670585      -0.128063757100309       0.316055958454469     
  0.296178218188382       6.476689322236812E-002 -9.613685157762837E-002
 -0.243636230111818       0.221457250527598      -0.457589904796881     
  0.124716622783456       0.584276870441942      -0.260868808963679     
 -0.334402185459422       4.881112887679710E-002 -7.769431979197032E-002
 -1.445860474158385E-002 -0.262718851252675       0.354716879332777     
 -0.236545551190844       0.252453241272620       6.216203987477958E-003
  0.299684626408039      -0.583768168959893       0.333001653065208     
 -6.227376642569925E-002  0.128146640327714      -0.166236076593834     
 -0.400210813232565       0.320185232624960       4.093617815752676E-002
  0.211923856778192       0.150233518403773       0.293974648115056     
 -9.759427373475978E-002  0.135965652384267       1.343320429618802E-002
 -0.255522194744042       0.342027048492749       3.286704807441319E-002
  0.535903737991972       0.153037549592632       5.812251426218811E-003
  0.580521444566068       4.264076268578074E-002  0.226759646778831     
 -0.525146964251228      -0.124078845842016       0.261206495098337     
 -0.179125896572664      -0.228926595719599      -0.185811746486998     
 -7.789019834863481E-002  0.106195243700108       5.197010541605790E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.38293740829212        11.0548010520370        5.85636606415852     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.14740388460184      -0.279155344114963       -1.02415685067494     
**************************************************
     Configuration num.     58
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.688629116603529E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89263743688151       3.400574727456765E-002  5.734337737989703E-002
  3.908468459412397E-002   7.97604429666972      -9.521605080521316E-002
 -1.597672705407644E-002 -1.641271336624529E-002   7.86363171749350     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.104685339995974       0.160047561177567       9.793800148901011E-003
   4.16774357336998       6.820164465427793E-002  0.120766371807075     
  0.240153514231346        4.07751690696871       4.228182688879428E-002
   7.86760474621713        7.77685590858999        3.93529219106126     
   4.16380646977243        4.13957940964894       2.787979284823211E-002
   3.86698444810514        7.86221797278036        3.95484776654293     
   7.73182874336848        3.83917074393156        3.97709062220763     
   3.91888101296771        3.81660428811723        4.03474849423897     
   2.04148349353614        1.93825104569711        2.00982475246258     
   5.96920221593439        2.02066730037495        2.05597005840247     
   2.10654225294819        5.92730543728943        2.00230055256080     
   6.02039377277509        5.99863676961468        2.00714006183288     
   2.01510596184047        2.02541107007670        5.93284256329470     
   5.95425791194494        1.99411501999615        5.97808373640497     
   2.00448277540321        5.96706536848549        5.94595277443986     
   5.98098947851483        5.93174482730621        5.98487854051555     
   2.28453345189208        1.59437061077068       4.293932110130965E-002
   1.88487212500483        7.93561353261097        2.34766514318732     
  0.109794580650761        2.18692137337597        1.62498158872968     
   5.62009437182001        2.26858715072714       8.066093635390387E-002
   6.19373175817257       6.004818864477535E-002   1.73511872643564     
   3.92622610011596        1.72680658893190        2.38979702596189     
   1.62868049599252        6.24627915667755       5.679896735191668E-002
   2.29957771868694        4.01740744435319        1.63755218446083     
  0.107858521403677        5.73469451249002        2.39306601710649     
   6.25829918387519        5.56454057721888       0.101121690614292     
   5.68042068919218        3.97523633458919        2.34634490544596     
   4.07011687723329        6.22528028857573        1.64391073967885     
   1.73610351189097        2.50976789452094        3.94528985191968     
   1.87756442489067        7.94284221998828        5.48268673576680     
  3.309154494049966E-002   2.14575584302017        6.23506596123494     
   6.35026423420610        1.74282859604738        3.93812994498065     
   6.18794236136378        7.92965177079881        6.26462917424684     
   3.90686056297099        1.73756569422930        5.57427794196668     
   2.47122430115602        5.75863907019153        3.95408198264241     
   2.23603716613853        3.95965961991266        6.24998874181395     
  4.892504527249924E-002   5.63601594979665        5.66483969672396     
   5.76490013396768        6.33917869749211        3.93223879562441     
   5.68464164846641        4.00743238368006        5.59782580296637     
   4.02088143505767        6.14285926190880        6.31096857424682     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.941282764405     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.392261706590075       0.162015777532687       0.211138755494545     
 -0.270114853145564       0.215671440268288      -3.962631819269122E-002
  0.420779468081782      -0.204192110312809      -0.150019361153940     
  0.184119904411666       1.767389746541188E-002  0.171951316470493     
 -0.476160990185885       5.947338332634237E-002  0.340189590044897     
  4.608099479317686E-003 -0.206974933683707      -0.225820158450091     
  0.150707289959037       0.575162423295533       0.258095860703040     
 -0.663583815212406       9.907517537977331E-002 -0.583524232574585     
 -0.126849258373615       0.445568088294412       6.180093785243786E-002
 -0.266354041423957      -0.250041145257226      -0.446937539929898     
 -0.311163666057575       0.521924751791456       2.593908847839504E-003
 -0.216197702430592      -0.136346545047904       0.261219290150143     
 -0.333048798580452      -0.619058406662931       1.718368031212461E-002
 -0.144437241111316      -0.306062121081145      -0.140381534667634     
  0.393194953915919      -0.146868168239818      -0.270823350277211     
  4.667125746724424E-002  0.412429405916504      -0.457719223875262     
  2.997975845152315E-002 -7.706182483598423E-002  0.120091163784219     
 -0.259378808128307      -0.175358790827679      -0.208208656242039     
 -2.893892435651747E-002  0.132403746302067       0.149423204270358     
 -1.964669453473988E-002 -0.177527765510038       0.313106144375322     
  0.102970476655128      -0.129885624629886      -4.210474167361618E-002
  0.317442419273762       8.657522955562440E-002 -0.160277896028755     
  0.194190193931176      -6.644587600501796E-002  8.602928557190204E-002
 -4.565265678114953E-002  1.360121169092487E-002 -2.470003127546937E-002
 -0.324033582240620      -0.171686739044622      -0.427725153829014     
  4.334374989211823E-002  0.193162678030236       0.138546860407018     
  0.436682416984553      -0.324499024638780      -8.460459023298951E-002
 -9.229675768932542E-002 -3.632529062386824E-002  3.120810702755097E-003
  0.293931028737102      -0.699611295384570      -1.082280024969874E-002
 -0.576743098538215       7.156734643697524E-002  0.348650485058113     
  0.309708895041331       0.226156153259896       5.073217671985841E-003
 -8.945318618053423E-002 -2.292217934983451E-002  0.393182429981698     
 -1.804400527763793E-002 -1.195054223706887E-002 -0.176685356707597     
  0.636828207819534       0.378021827093117       0.321210542830377     
 -3.066422373471162E-002 -0.298219454930489      -0.153599623170758     
  0.109337279606640       0.268198503677292       0.248655959044713     
 -5.072176289180681E-002  0.242555115238132      -0.267376089289925     
  5.659547946808988E-002  9.432178968146422E-002  2.183743547737224E-002
  0.319453952073799      -0.314364928796811       0.403121360209498     
 -5.725131028001805E-002  0.137569188787830      -4.781940481951948E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.853725544676208       -15.5541188243189       -16.1806079259757     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.610871006933269        6.56512007290292       -5.17439830313138     
**************************************************
     Configuration num.     59
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.688629116603529E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89329647079169       3.625259720672781E-002  5.288422329887216E-002
  3.908901120438297E-002   7.97622137391569      -9.692917456375848E-002
 -1.597142405644819E-002 -1.640726565596819E-002   7.86102161967682     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.111769167943530       0.160728536266269       1.131418826814118E-002
   4.16405130143472       7.159674486014589E-002  0.122033426159674     
  0.238608963363168        4.08250973972691       5.082785290230937E-002
   7.86770881610652        7.77870123369656        3.92374113742001     
   4.17202148370950        4.14390724467806       2.415740637259687E-002
   3.87352026152953        7.86070327529516        3.94803502000683     
   7.73055468173798        3.84198892451304        3.97362255450374     
   3.91543808963036        3.82112918994453        4.02945692413035     
   2.04573859396577        1.93529277771234        2.00255962963481     
   5.97352608949055        2.02874613450162        2.04932547347618     
   2.10421970613655        5.93466742361035        1.99771975784009     
   6.01086445611919        6.00120354488656        2.00572713378067     
   2.01745982502375        2.02314092836306        5.93012273861511     
   5.95312438408376        1.98752347318966        5.97564695961835     
   1.99984619313767        5.96245081677540        5.93379192801672     
   5.97988113040045        5.93712397993890        5.98137567431928     
   2.29801209069645        1.60681194856877       4.922332475799728E-002
   1.86842231046346        7.91294763488770        2.35559833146589     
  8.968411389271687E-002   2.18443398364967        1.63143409925296     
   5.61547367499804        2.27348635118560       7.509001595566502E-002
   6.19133959956891       6.540542440793692E-002   1.72186498719951     
   3.92670241632199        1.71971882772371        2.36993079347884     
   1.62083313063125        6.24763065469861       7.475827373060799E-002
   2.29219219214648        4.02914037928446        1.64587966755866     
  8.406556083827724E-002   5.75230517540066        2.37104002840827     
   6.28275381079790        5.56789391859571       9.812077959962599E-002
   5.69632326412461        3.97822168235467        2.33447895494471     
   4.08515648487927        6.23267985330951        1.66389806923838     
   1.69774889375875        2.51765486991954        3.95654415213921     
   1.88677319706504        7.95896962971642        5.48328698994973     
  5.232408355422063E-002   2.15305386455927        6.22925901877996     
   6.34529485577125        1.74777059589245        3.93903005843224     
   6.20055752659371        7.92130337692468        6.26026057036124     
   3.88948344082891        1.73922623376878        5.58155046608757     
   2.46489169213825        5.78290719850015        3.96665821158334     
   2.24660014798858        3.94964993751111        6.23844452855555     
  3.190391087407762E-002   5.64474374957612        5.65375400730924     
   5.76167677302354        6.33865768853952        3.94748459097861     
   5.69165370932470        4.01126854917506        5.58598052029490     
   4.02710022349542        6.14803039857126        6.30683710122885     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.910724028741     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.304157128915487       0.146317860552770       0.225822462030312     
 -0.175176988025172       0.223360517652583      -6.156394517773435E-002
  0.462275941978250      -0.258528609179114      -0.187626549964289     
  0.168360667297609       3.511439466304580E-002  0.238857594214743     
 -0.535756119274294       4.686073765897231E-002  0.313165110468204     
 -5.131338621472375E-002 -0.183825935320547      -0.156639978390737     
  2.545695414152820E-004  0.693667381539111       0.248637602782701     
 -0.662410333885785       0.112692476786482      -0.521267500374473     
 -0.340635097933918       0.480994751964586       0.169453300167776     
 -0.275022359191927      -0.374251041122643      -0.417966986919419     
 -0.407126108215328       0.489295378994305       0.114365670597948     
  9.437794781421111E-003 -7.037311559664053E-002  0.301077171871947     
 -0.471718469763816      -0.595903582091709       1.581473395270337E-002
 -3.994578510301346E-002 -0.211178328438394      -0.182927911559002     
  0.369049692010274      -3.909555118952597E-002 -0.141797962718463     
  9.775386542316067E-002  0.351350480486976      -0.477889270232563     
 -5.091281272500922E-002 -0.105536852873406      -1.449617681425375E-003
 -0.116863875853399      -1.943215983754377E-002 -0.294403178217008     
  0.158569372268752       0.124836415124925       8.677677796063600E-002
 -1.581974173507044E-003 -0.176879610521942       0.303937403914113     
  7.414061266114202E-002 -9.876668154641974E-002  1.523784010735388E-002
  0.333502136789290       0.140930082420519      -2.248954772556579E-002
  0.303519634682535      -9.235958519006367E-002 -0.113304162293606     
  3.554271516141110E-002  7.866676209663034E-002 -1.365775358343760E-002
 -0.297941823759482      -0.272382038506269      -0.281383415125661     
 -0.204238128501234       0.213809255046483       2.499317470873230E-002
  0.256780835052089      -0.343459106861386      -3.586768695635419E-002
 -0.140668466450241      -5.675596721883892E-002 -0.112615381936249     
  0.720738528470171      -0.852654299844046      -7.652461060821991E-002
 -0.623363885409757       3.872324881484994E-002  0.379789953607594     
  0.182508626885186       0.183345519332543       0.115098034286980     
 -0.166650233873792      -6.064041974548776E-002  0.326822475636936     
 -9.788892304429023E-002  0.101961559656768      -0.148454166549862     
  0.768513682867726       0.380810050200032       0.184711150632288     
  1.275882541709092E-002 -0.500788880660537      -0.342420585194871     
  0.124443249381109       0.363448035025828       0.302739044607041     
  0.112003090807804       0.227135413348167      -0.204405969340212     
  2.175903442504129E-002  9.381225563968321E-002 -7.597287605103165E-002
  0.187454472585543      -0.319462875348232       0.441843307253199     
 -3.434512079055400E-002  9.394172801712507E-002  3.354450876241638E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  7.331454382310114E-002  -14.7993320051878       -16.9226372073766     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.16328592235199        6.87476678352195       -4.83989202732453     
**************************************************
     Configuration num.     60
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.688629116603529E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89359685712413       3.801122329134324E-002  4.777656732300083E-002
  3.909255752150131E-002   7.97622529811919      -9.867396862909977E-002
 -1.596476288710814E-002 -1.640042271105451E-002   7.85774303938120     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.119452788862833       0.161622577905360       1.340359208046129E-002
   4.15991085534252       7.499099705726849E-002  0.122699330395875     
  0.237940465756575        4.08715237704384       5.892830549153581E-002
   7.86870433797737        7.77965737388672        3.91086365265588     
   4.17907403539169        4.14839059678056       2.015254862157452E-002
   3.88038589330606        7.85854840480627        3.94044016762108     
   7.72878580513233        3.84554125333262        3.96965063466774     
   3.91077975768480        3.82565415942418        4.02229182195832     
   2.04769390782831        1.93485860036660        1.99626592833435     
   5.97642380211828        2.03488752561225        2.03942366212874     
   2.10075532150515        5.94408555879801        1.99380446657170     
   6.00086051719901        6.00280672112326        2.00507558569891     
   2.01785007569553        2.01791143158538        5.92650276710308     
   5.95194884419496        1.97961140969728        5.97075111906796     
   1.99759232956731        5.95820600617055        5.92047646796851     
   5.97784980697820        5.94288860864237        5.97452633132816     
   2.31026665681594        1.61735881497180       5.541247856751703E-002
   1.84815726012046        7.89152026058436        2.35793052470549     
  7.073346899701402E-002   2.18368338031392        1.63783263787434     
   5.60917313394675        2.27524537164450       7.403495780513408E-002
   6.18894747477576       6.852017113726122E-002   1.70665726923948     
   3.93191816621771        1.71395911147189        2.35070554605386     
   1.61587213764182        6.24882183524386       9.052044308451403E-002
   2.28492759004374        4.03975930777257        1.65178460225087     
  5.774462986564799E-002   5.76618249197801        2.34444025628648     
   6.30586700514738        5.57455243626358       9.430151481395561E-002
   5.71527261494614        3.97929793246669        2.32133732934951     
   4.09501689915620        6.23777551384865        1.68089870690186     
   1.66711726650790        2.51613882295601        3.96588329547618     
   1.84737445203431      -1.003402539210977E-003   5.58654461632393     
  7.578213640997826E-002   2.16255157808072        6.22499789627569     
   6.33901388896025        1.75259571508401        3.94581031855412     
   6.21058382854117        7.91211145980071        6.25135385755042     
   3.87937824922445        1.74664723708649        5.58955848169898     
   2.45964804996108        5.79817112587300        3.97603595327751     
   2.25960464482716        3.94227735049857        6.23067607031339     
   7.90892878991446        5.69319219319870        5.68508563986953     
   5.75881957423820        6.33864865710595        3.96249989297189     
   5.70071518388318        4.01057011519724        5.57874128632080     
   4.03305127519976        6.15370786137667        6.30308865141640     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.868193231210     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.230409883382792       0.101733926804782       0.228876323309304     
 -9.264983894105489E-002  0.231704837344431      -7.087421821097636E-002
  0.506773173756321      -0.285745466898801      -0.211661314836346     
  0.122709301137041       7.081177429854429E-002  0.298044644621581     
 -0.594227336444676       1.915277433918062E-002  0.293188682231684     
 -0.117361654572927      -0.115494035288502      -7.957288194848720E-002
 -0.116140664944220       0.759754219658820       0.229901727515257     
 -0.615816418702353       8.914718871320351E-002 -0.448717695294885     
 -0.461642133485202       0.500376279466963       0.256363453092841     
 -0.278712477491939      -0.486663661839068      -0.315347641588105     
 -0.485009540857114       0.373896935860982       0.177424720051867     
  0.235480055749972      -1.885204739723377E-002  0.279456178013828     
 -0.526281460301000      -0.502547470666353       3.427650551724851E-002
  5.451077367099143E-002 -0.107003931904223      -0.180564700462293     
  0.305867576960550       3.543998570187595E-002  2.030109149356060E-002
  0.172522218488238       0.264331126532165      -0.450971310869957     
 -0.127701893005564      -0.130835821357365      -0.121684945034256     
  4.390501538654817E-002  0.154842860858804      -0.333618326801234     
  0.301172939003023       0.111436142159340       4.468482866288975E-002
  4.218570417885602E-002 -0.183476559145750       0.228784750232366     
  4.507058191393017E-002 -6.163960037261466E-002  9.133777860490848E-002
  0.312001693025341       0.163111752253172       0.112839652532197     
  0.378225210082591      -9.779827663371489E-002 -0.339736592165425     
  0.101150700721977       0.113662070507776       8.189680581931934E-003
 -0.218461045893348      -0.356177053200877      -8.993150528925428E-002
 -0.441486835588343       0.228450368663124      -0.113507794729198     
  7.925290969660931E-002 -0.332368162321244       2.107492251337886E-002
 -0.190737868324438      -5.169212429720613E-002 -0.195062202909015     
   1.04401861459411      -0.944740391412355      -0.123536408653871     
 -0.587208251546918      -3.539436486622352E-002  0.358104098270386     
 -3.073170450896434E-002  0.135112766365877       0.216921796248488     
 -0.210673068290350      -0.101125586098069       0.177442070492764     
 -0.155911537399839       0.256613821020636      -0.110849521666488     
  0.841462320044692       0.304623256370667       3.871561390785646E-002
  4.308004419781994E-002 -0.603152051423104      -0.475050840353631     
  0.117856189081992       0.434596803381399       0.310038651255849     
  0.270739457799796       0.202396193913556      -0.140042355473395     
 -3.801316849790690E-002  8.297747942546305E-002 -0.165446987901921     
  6.268876060221562E-002 -0.291445595229947       0.449509970737151     
 -1.633654308645736E-002  6.231396763127518E-002  7.110386711344395E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.06776917806575       -13.3431654139744       -16.7294383494455     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.95067261949782        7.46070420531821       -4.30895097196847     
**************************************************
     Configuration num.     61
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.688629116603529E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89425070016780       3.887050938438541E-002  4.263319574645995E-002
  3.909328590519109E-002   7.97590292644099      -9.981186422560451E-002
 -1.595767498967157E-002 -1.639314139317288E-002   7.85425442655484     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.127013886583513       0.163134257916741       1.587306342626812E-002
   4.15577923552204       7.814218792826132E-002  0.123175969543078     
  0.237544310575759        4.09113593302618       6.670443094253929E-002
   7.87065584096815        7.77935525224676        3.89845766553843     
   4.18543428515126        4.15215620465706       1.667464554627625E-002
   3.88783892925846        7.85563924101368        3.93336049513744     
   7.72680815967492        3.84936245722360        3.96630265020075     
   3.90512931611561        3.82943829161619        4.01495972069671     
   2.04746403216252        1.93704585718307        1.99153646265764     
   5.97797860855814        2.03838665956218        2.02776292279862     
   2.09596470672285        5.95520918671727        1.99163673336073     
   5.99115668294006        6.00339612766407        2.00561361728343     
   2.01625001310744        2.01028083950397        5.92350774151288     
   5.95135606090697        1.97089805855763        5.96410925074805     
   1.99678341330788        5.95460411992733        5.90796064535274     
   5.97702464299562        5.94971127959493        5.96608455378058     
   2.31946657303218        1.62671199925522       5.884570767275741E-002
   1.82965687123104        7.87261423256003        2.35495190370760     
  5.579750942976349E-002   2.18530039919208        1.64501471288927     
   5.60323298639945        2.27458686030979       7.493045543598717E-002
   6.18788023773039       6.900879339524971E-002   1.69241679500117     
   3.94271852106796        1.70966764282188        2.33445902690931     
   1.61472054073246        6.24865014557155       9.990666772028009E-002
   2.27960993370461        4.04980398455196        1.65653908232982     
  3.011364844493335E-002   5.77483388135161        2.31815111955160     
   6.32358032411716        5.58217352852717       8.966061834545611E-002
   5.73616138234463        3.97502951298821        2.30979972101103     
   4.09982132658172        6.23971921165946        1.69496342455007     
   1.64822232772200        2.50409797467809        3.97353341757498     
   1.83840256709164       1.571894480843629E-002   5.59793973016233     
  0.101968731642868        2.17397570388590        6.22325168337229     
   6.32985017587786        1.75598030966211        3.95676850290906     
   6.21842525828175        7.90371169638837        6.24243260561901     
   3.87795050026467        1.75799435706525        5.59768865190853     
   2.45693447158331        5.80155395078069        3.97882288091926     
   2.27473791351269        3.93861757724839        6.22599446951788     
   7.89570157911724        5.70557085700513        5.66043043727256     
   5.75639902908360        6.33921678162061        3.97517063947935     
   5.70958615402214        4.00656528247990        5.57736671552875     
   4.04259696781422        6.15899972308174        6.30072567791485     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.839232241335     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.163391919152505       3.371917682992128E-002  0.220379953931533     
 -1.341838500054505E-002  0.235177664136153      -7.764369183026956E-002
  0.531978337927839      -0.279062603918830      -0.227399789221967     
  4.514520408000261E-002  0.117568553465754       0.354713642676303     
 -0.642241767812141      -1.060198244300616E-002  0.253717969597075     
 -0.170386024784302      -1.702592482904387E-002 -1.190845513777256E-003
 -0.175885804146479       0.742863675796552       0.216723708414332     
 -0.530913197442292       2.809688729453437E-002 -0.358919298665187     
 -0.480368439198595       0.509765873475346       0.325604182219821     
 -0.271674794008158      -0.582321566561782      -0.174017361108518     
 -0.523058140261253       0.172980508811765       0.173260233216629     
  0.422051403018473       1.241993108733048E-002  0.202016523074713     
 -0.452633727245798      -0.335076735102451       5.045470985334222E-002
  0.109935182154281       2.471774086904886E-003 -0.138805664814293     
  0.250699084314663       7.616128772010398E-002  0.174981599536755     
  0.239031600830183       0.141475367627220      -0.381190943072276     
 -0.187122515388823      -0.150515812375181      -0.220076630797491     
  0.174565310488646       0.340631808131383      -0.338758618591156     
  0.384417620243752       8.860535834123948E-002  1.679124335713126E-002
  0.100298874754539      -0.197239882205783       0.125666562732609     
  2.121177772086116E-002 -1.549237551391888E-002  0.164980718794638     
  0.237963280777911       0.157986253730166       0.215738448298776     
  0.409433027348035      -8.000156082418973E-002 -0.500520979370306     
  0.135376747272526       0.108415977314405       3.452044177547999E-002
 -8.666665263124004E-002 -0.402349693546631       0.104978729817445     
 -0.615995592315636       0.231088960519847      -0.226652604663231     
 -7.943881749669715E-002 -0.269186215936012       7.342912012962602E-002
 -0.222822263223696      -2.477322539554487E-002 -0.249495632768297     
   1.20765319559636      -0.957366013487104      -0.134472053444655     
 -0.493822354227865      -0.145793176177607       0.283291408098516     
 -0.286485457293163       9.479070902684975E-002  0.298458373796900     
 -0.190929736446250      -0.150711897636210       2.633840091291311E-003
 -0.177665939272824       0.411496384956968      -7.914875466377423E-002
  0.802827422957845       0.173555052718260      -8.622495137320414E-002
  4.226302218495568E-002 -0.583913188184652      -0.535103675550914     
  8.696580819347921E-002  0.440200400748423       0.278367213417881     
  0.388537680228571       0.171749804348380      -8.995492411384341E-002
 -9.622727810183643E-002  6.603099487715472E-002 -0.247625716323467     
 -2.100695498551594E-002 -0.228970873107546       0.421419918013447     
 -3.944383761498899E-002  5.356464209728073E-002  6.784833350829093E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.36672216484799       -12.3634728958107       -16.9483757137698     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.61443808526230        8.05491620569573       -3.79764819833733     
**************************************************
     Configuration num.     62
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.763308002589672E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89415074680483       3.909091039018171E-002  3.747193897992644E-002
  3.909161405702794E-002   7.97519157938815      -0.100700673940967     
 -1.594947662932868E-002 -1.638471930894560E-002   7.85021925169790     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.134779655194608       0.165198488565940       1.813427016841140E-002
   4.15082291277150       8.142580702968423E-002  0.123347792478501     
  0.238287616217853        4.09426774777201       7.449914465220701E-002
   7.87203309508453        7.77751105364570        3.88728278804292     
   4.19062372689098        4.15545109554922       1.379523090223109E-002
   3.89509198210316        7.85233197584453        3.92622233654458     
   7.72398574388949        3.85345418564686        3.96334775159221     
   3.89836027835376        3.83257927803108        4.00638166659138     
   2.04402700855851        1.94176673446796        1.98771351791772     
   5.97834681123804        2.03931555784236        2.01552390536254     
   2.08950227517788        5.96725226194062        1.99005262554069     
   5.98210967784572        6.00256278880206        2.00732238791984     
   2.01304676931582        2.00135469597223        5.92023367451226     
   5.95115242277145        1.96245515604825        5.95599111520864     
   1.99736397553317        5.95140889907346        5.89620693574299     
   5.97570534003942        5.95608634729176        5.95647618480399     
   2.32665545584474        1.63582698276057       5.994686218574024E-002
   1.81620951551818        7.85671747439638        2.34735211658138     
  4.584216898947432E-002   2.18706090457296        1.65245396943440     
   5.59801936582030        2.27131711072105       7.572264585659882E-002
   6.18748379379210       6.433720048137326E-002   1.68172680520543     
   3.95819976703933        1.70641064908706        2.32216864648440     
   1.61995773228579        6.24730555640553       9.980602893583450E-002
   2.27683127692639        4.05742524069978        1.66145814261004     
   7.89737605505953        5.81661613875445        2.33148858414488     
   6.33188079644984        5.59038758713574       8.221926976274394E-002
   5.75547135723652        3.96825609413116        2.29719187932484     
   4.09898968112160        6.23955611038494        1.70475138551966     
   1.64480255373841        2.48105819505939        3.97816933161598     
   1.82208863303804       3.120604763175777E-002   5.61510559395374     
  0.127216709679088        2.18786612403172        6.22385790492229     
   6.31889138141973        1.75696509863795        3.96886248199914     
   6.22231495272678        7.89770566027403        6.23174087035782     
   3.88443476462325        1.77092595254658        5.60291906296810     
   2.45408456064032        5.79443149384015        3.97250765953701     
   2.29253766229982        3.93861987750333        6.22381367326711     
   7.88564822179522        5.71870699376039        5.63407953565943     
   5.75284966481451        6.33904074977063        3.98335428035302     
   5.71774731990325        4.00093599655585        5.58002501263830     
   4.05350695933612        6.16413509590746        6.30024825259982     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.843932208823     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.998375498918151E-002 -3.838851222380303E-002  0.198979424705875     
  6.000185657620697E-002  0.222310697707854      -7.765524169772979E-002
  0.529513359695668      -0.239342541771927      -0.251703276729334     
 -4.314798158725527E-002  0.170868226422482       0.395430557399007     
 -0.675566856703593      -3.214511078181109E-002  0.214429016444055     
 -0.214958175165452       0.109943071805721       6.009226214155351E-002
 -0.147596088842909       0.642570739750890       0.209865950604424     
 -0.431289128820241      -7.143625624363338E-002 -0.276074267729412     
 -0.377620137062828       0.495688335813288       0.387378640805351     
 -0.274126982757733      -0.670838502868829      -3.018095157059575E-002
 -0.497028233198349      -9.807359171404559E-002  0.108484156183566     
  0.509380691705873       3.534461711330662E-002  6.170837250731424E-002
 -0.232306369054422      -0.124520503094557       6.108791924466871E-002
  0.115718398444331       0.105257582596510      -6.558997012516057E-002
  0.214253943674533       9.131243855416502E-002  0.301887615638438     
  0.293914994823718       1.945232013634721E-002 -0.277947148650723     
 -0.244057386858200      -0.165628387848365      -0.281942775108268     
  0.251053395874171       0.526485874192902      -0.313827645005018     
  0.412030983711821       6.527854996303917E-002 -3.437150734691497E-003
  0.171728311029583      -0.216322787014910       1.936693532913971E-002
  1.120220903305919E-002  4.519043669289103E-002  0.227390747116699     
  0.114608855501068       0.144277218144407       0.283300359731187     
  0.385369566911006      -4.769991788093982E-002 -0.552481148914380     
  0.132869719504802       9.443022025369030E-002  5.690852765236490E-002
  9.635412709184579E-002 -0.419399969842816       0.280345208376544     
 -0.698120036159000       0.206185656374874      -0.296073114836994     
 -0.207413983737083      -0.170746856975339       0.137481901662566     
 -0.206627814148780       8.059975850462101E-003 -0.271222803983970     
   1.18020592847290      -0.852823906569951      -0.127217141976507     
 -0.362603862874923      -0.279518402333833       0.160513560590266     
 -0.565733933708960       6.436150827999525E-002  0.350840127989286     
 -0.115207349108703      -0.190010422960804      -0.175897507167486     
 -0.162360319286818       0.541137245340906      -5.034142019797094E-002
  0.665991706172691       1.448288324069805E-002 -0.175838083175729     
  2.033457306482324E-002 -0.470950691686001      -0.505335497973071     
  2.414443009879154E-002  0.388314209493575       0.210697178382582     
  0.459646597778741       0.121437896090879      -5.828066908603827E-002
 -0.145029306790570       4.135629696610611E-002 -0.319008848980503     
 -7.059413910007188E-002 -0.144886302275566       0.352509781079309     
 -8.995853392565037E-002  5.677193702673179E-002  1.486756492460191E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.22181775438261       -11.5642980405334       -17.0761126133006     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.13251441396830        8.78223702837837       -3.11101678039476     
**************************************************
     Configuration num.     63
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.763308002589672E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88013235701513       8.476378781418860E-002  7.803453296355010E-002
  3.880336079767057E-002   7.96471791077064       1.662649853267783E-002
 -1.598975799259549E-002 -1.642609990378027E-002   7.87004545271407     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.317957208039253       0.183327095307094       0.169091336645238     
   4.35790436932362       0.156094106644007       0.196598053515049     
  0.506200487427881        4.07276316867417       0.228100696115529     
  0.155058740845222        7.67612548834727        4.10411175197334     
   4.36693997840311        4.18523268494818       0.191661734376585     
   4.06200469490418        7.86694510417226        4.15215588397980     
  6.304441488230932E-002   3.76904362703557        4.11621980859174     
   4.02645423900005        3.81946492204212        4.15047796002067     
   2.20301564638375        2.01951465956942        2.15894509022570     
   6.17193101824367        2.03205191697068        2.15856106784009     
   2.23711374877417        5.91457590143082        2.16412274375420     
   6.16369770763104        6.01755914450590        2.20668896431283     
   2.20611066769451        2.00374869037176        6.07489781493565     
   6.16473052040975        2.02858678991699        6.11212648084645     
   2.22558203284015        5.97313585050837        6.15532138770422     
   6.17733555468010        5.95504159605587        6.15416427709639     
   2.51320983177618        1.78324144855682       0.184352058121558     
   1.90928251343166        7.76941225004659        2.44340356138066     
  0.260490702982541        2.21919413413261        1.82911715969554     
   5.92370418015626        2.28976944617970       0.181309287963246     
   6.38838328926901       7.596801872698304E-002   1.86245100877717     
   4.11149739667557        1.66555747944904        2.42566113034566     
   1.88574542324652        6.24161816407727       0.207616512428756     
   2.55828928467727        4.10824580148736        1.82951514969121     
  0.177855192624100        5.62684655657055        2.44624834706772     
   6.48120473667974        5.54973327204616       0.279773997653487     
   5.90672373987269        3.95482800363517        2.51656654641382     
   4.34473841502923        6.28586421815289        1.86391454623475     
   1.98131309760077        2.30303503475640        4.09693417445641     
   1.99044704543954        7.90853790501880        5.83299681092821     
  0.302892674198798        2.14213106061624        6.34336096314837     
   6.57013806905593        1.78681967569468        4.11185651303647     
   6.38658111292280        8.01255109389393        6.51073531486287     
   4.11793753966155        1.71138339671893        5.75818905085693     
   2.62876002717068        5.70480480386079        4.17535368449597     
   2.43370609798829        3.95863776307909        6.39277212460302     
  0.203386957087211        5.61153233648701        5.75357372518454     
   5.91332492472339        6.40487383239223        4.15803615464628     
   5.79458679249445        3.94809854928240        5.83038386907018     
   4.18745233794738        6.22943706764397        6.54091501797304     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.930072709350     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.392656342115239      -3.618066651784488E-002 -5.259858896297682E-002
 -0.235499659151015       0.153054389172422       0.142254459324293     
 -0.266812495107018      -0.146461449630579      -0.362974022479593     
  0.125444069805406       0.193112237229025       6.501047215475152E-002
  1.928395070686533E-002 -0.154417607360137       6.989260110099589E-002
 -0.409876878901917      -6.412358815133497E-002 -0.159727227753248     
 -0.169790421405463       0.229410419813870      -0.108871929015483     
  0.335119891145124      -0.166157981101259      -0.139276696894430     
  0.248727896105687      -0.648002210083710      -0.416765050706495     
 -0.346217733755902      -3.954637666671427E-002  0.244455407261922     
  3.546828424364640E-002   1.13020498262043       0.145198069475462     
  0.487563188383609      -0.410710144194929      -9.485280591244130E-002
  9.313034490655028E-002 -0.574124856466055       0.253841079410256     
 -0.214053666311977      -0.454959972552427      -3.411431467077463E-003
  2.651535119545571E-002 -0.218711311959243      -0.362756735974169     
 -0.368577463222558       0.300601021913898       0.197351854141521     
 -0.273966812709962      -0.402173086249449       0.137386808674618     
  0.134069726735215       0.685040616358039       0.206007257496675     
  0.661057464037452       0.138549876090755      -5.364155678219642E-002
 -0.386877882747100      -1.631827235538955E-003  0.326427127798703     
  0.221062062017798       0.101902035756226      -5.837950149938997E-002
  0.279018925760605       0.239565618446887       0.190677223637259     
 -0.191397500412344      -0.218655086151228      -6.113352131736730E-002
 -0.154801967357205      -0.719658561276411       0.183633195728360     
  0.163432560952547      -0.201062068353783       0.333354947371815     
 -0.230673445470364       0.354746941572186      -0.119748208504592     
 -0.279056220913626      -8.937457491456821E-002  0.106791413405546     
 -0.787132558219060      -4.479033275054239E-002 -0.110697910074599     
 -7.583796904177806E-002  0.143070460290921      -3.410093696504526E-002
 -0.163424923582837      -2.727420194102807E-002 -0.151722418081616     
 -0.194251969400166       0.419890420035409       0.126594566186932     
 -0.277440086476034      -0.231670148965375       0.427746137777076     
  0.174489882057153       3.294507409845821E-002 -0.256147073786582     
  0.234305517811552       8.976908896383562E-002  2.015461495107353E-002
 -0.170733777151335       0.193292834757260      -0.157779214034576     
  0.207647995694038       0.628302439654489       9.997209706004909E-003
  0.232962780041164       0.158366785444023      -9.605074015953488E-003
  0.118344472352985      -0.181281536643386       4.177954297053776E-003
  0.361854666585797       6.724189442172956E-002 -0.225688124432551     
  0.498618933025367      -0.195824881893407      -0.303473305481040     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.68661401552009       -6.37342122261213       -19.7743681024746     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.398267963437080       -2.86801897275287       -6.95401130297129     
**************************************************
     Configuration num.     64
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.763308002589672E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88055944443003       8.714716135868450E-002  8.491184991457504E-002
  3.881655875468470E-002   7.96731421744388       1.636034723872561E-002
 -1.599658241355819E-002 -1.643311055496961E-002   7.87340438420310     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.324558211555305       0.184960507676679       0.174195780951586     
   4.35954944433240       0.162016647209830       0.196848418380323     
  0.505151835343629        4.07880703963653       0.223394151793090     
  0.155185670494386        7.68227969477199        4.10426814954354     
   4.37022807792388        4.18356836184230       0.203155972221760     
   4.06062827538089        7.86617166070379        4.15732915978272     
  5.923659080042670E-002   3.77221899792676        4.12269378460118     
   4.03154195440736        3.81843663936150        4.15273504531152     
   2.20561699056320        2.02007725153908        2.15547898413291     
   6.17029592876434        2.02947069013778        2.17928119561280     
   2.23226038016244        5.91242126161252        2.17175977540464     
   6.17104597012964        6.02129677494854        2.21373970895055     
   2.20172590756027        2.01336511923723        6.08637320909461     
   6.17565331214244        2.02777826648380        6.11397899673479     
   2.23299251743480        5.97300614076067        6.15670919958448     
   6.17332121389406        5.96175154028097        6.16198953902450     
   2.49870509842102        1.76287186434483       0.204974815967739     
   1.91194005157657        7.75658407711350        2.42664682257120     
  0.282280964441883        2.22293964499637        1.82490139797226     
   5.90257534383172        2.28016270947851       0.193072527726493     
   6.40573065752095       8.990125541580142E-002   1.87060123535570     
   4.12822185591143        1.66152277357280        2.42580974458694     
   1.90392598682276        6.23613000997415       0.208582080846798     
   2.54889892483133        4.10803773537249        1.84051728454422     
  0.186125753611002        5.60607924417331        2.45656944718668     
   6.45527689350638        5.56422956498200       0.292892684271296     
   5.90866831878175        3.95372092444196        2.51883216180467     
   4.34231598282786        6.29447964456600        1.86024624088599     
   1.98401599604362        2.29999200457546        4.09885239528415     
   1.98734568307776        7.91161242875163        5.84259803940919     
  0.291097535375287        2.12699091179228        6.35959442677277     
   6.56307466793052        1.79414258731884        4.11877547535146     
   6.40054628326435        8.00923049010402        6.51404115669606     
   4.13801139436600        1.71314534583609        5.78320576909563     
   2.61140141405897        5.69576319483642        4.19173437116221     
   2.44791852703950        3.95837242625390        6.39018539236695     
  0.183867256167529        5.59579441771466        5.76183420162289     
   5.92076999521284        6.43008172248042        4.16093500095110     
   5.80106299610642        3.95332949247407        5.83712943986998     
   4.18871565469418        6.22695469775878        6.55742442165519     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.955376797807     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.434031412736901      -5.570430862926113E-002 -7.812417504215689E-002
 -0.200864328508165       0.116349968752401       0.174398787658979     
 -0.296840806420064      -0.108750366237512      -0.270666873353394     
  0.173570951635173       0.167886293635087       9.862251905787457E-002
  3.048080172829751E-004 -0.108015345899860       5.333448295875787E-002
 -0.433976573154561       3.869351591791672E-002 -0.152846421944937     
 -5.437443756724467E-002  0.213600390488636      -0.172506470239076     
  0.261296658803924      -0.216001922776214      -6.929597990180759E-002
  0.325545147248063      -0.623986905634230      -0.284306249600525     
 -0.235365495363289       1.168953473155348E-002  1.140018311222025E-002
  0.121214452195908        1.05588135769768       6.036614817103532E-002
  0.290585487524921      -0.344437105254331      -0.146079640614741     
  0.268183315486974      -0.738417743872804       0.209971323767520     
 -0.382768509047887      -0.475180759817666       0.181989264254284     
 -4.100316271176864E-002 -0.188707191279008      -0.249201760040648     
 -0.403467575037252       0.288211861166620       0.259873723497025     
 -0.228096323476063      -0.292492774417039       2.097965335521897E-002
  6.055831981854487E-002  0.807640686416236       0.382584357468405     
  0.390393250542101       0.142599179520803      -2.175755062851693E-002
 -0.254339997409125       3.019960165893262E-002  0.293551957404735     
  0.211146463881647       8.352053872381641E-003  1.354332216130298E-002
  6.932510745097363E-002  0.240060278154117       0.269486614134779     
 -0.318975013402806      -0.259693485938911      -0.135753876458992     
 -4.884057514032345E-002 -0.770593512607441       0.131923772490920     
  6.840060604026370E-002 -9.656688767986740E-002  0.243348792666034     
  2.114688364961273E-002  0.244239600019364      -0.121462124619782     
 -0.288311342474697      -0.103144155025615       0.155184179165020     
 -0.655773622774979      -9.160607991662199E-002  8.125547553496267E-002
 -5.005842119412440E-002  0.115697453786988      -8.198811842522920E-002
 -0.127929174225761      -7.174572725841503E-002 -0.206853626679987     
 -0.174707041288432       0.544296470135676       6.861854617857505E-002
 -0.187353565747297      -0.270872525777309       0.432788198652537     
  0.140904415464569       3.695393184826141E-002 -0.283470133201493     
  0.116501475495950       5.322464360251125E-002 -7.537229086736882E-002
 -7.548552540127351E-002  0.247760151335884      -0.209844381668058     
  0.103744438509425       0.583804470814917       8.869033871977863E-002
  0.372057319428157       0.195155226953021       1.305813571826073E-002
  8.626510020030573E-002 -0.258204178370277      -1.771744476031072E-002
  0.344596273293955       8.823278728294870E-002 -0.235574455733800     
  0.575193774042876      -0.154980751899789      -0.440321736923645     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.59511858570656       -6.21110668805137       -21.1857297068639     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.890071598169797       -3.01299078047801       -7.84200708594663     
**************************************************
     Configuration num.     65
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.763308002589672E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88156222538823       8.951230128469896E-002  9.123737480136565E-002
  3.882815239867680E-002   7.96977407268114       1.655867132474408E-002
 -1.600311264631849E-002 -1.643981898999862E-002   7.87661851837731     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.332028380385551       0.186727751931669       0.179323174864241     
   4.36087377587317       0.169047497167200       0.197319354227042     
  0.503234358988439        4.08424941917787       0.218133245025150     
  0.155880432443716        7.68825185069920        4.10508367404232     
   4.37379332217143        4.18121265411327       0.215488476782305     
   4.05821109257509        7.86527686703363        4.16219136001500     
  5.519720538037830E-002   3.77623781927768        4.12922374360373     
   4.03771418718394        3.81685071292927        4.15469976475040     
   2.21146987559172        2.01949058175485        2.15014666222847     
   6.16914799741344        2.02586039250452        2.19881205977855     
   2.22780307688544        5.91430175624534        2.17997718526736     
   6.17974980768181        6.02415554662318        2.21977556631910     
   2.19894423706875        2.01962612035817        6.09882104546101     
   6.18475273845673        2.02528234100314        6.11581950208960     
   2.24065278072155        5.97133031167837        6.15716937255648     
   6.16749655871472        5.96876529005239        6.17127916527351     
   2.48064167188965        1.73715018581214       0.223657065930792     
   1.91574339519304        7.75235473979999        2.41584100491412     
  0.305638818440995        2.22749129314423        1.82035199665015     
   5.87928909713375        2.27068608078245       0.209159941398487     
   6.42615470286566       9.961746668871738E-002   1.88094925863533     
   4.14920193733139        1.65974010320488        2.43078498580364     
   1.91946865655529        6.22563749102137       0.206267242684610     
   2.54084608537308        4.10132631159527        1.85409273168857     
  0.193369629032440        5.58586595395726        2.46819375016710     
   6.43261643895367        5.58122632575627       0.303264935546418     
   5.90660695170025        3.95426809497458        2.52614271490684     
   4.33306481097143        6.30247088409905        1.85790830886946     
   1.98676395641917        2.29908885309188        4.09913927632452     
   1.98302438037261        7.91691244695211        5.85067303825558     
  0.275433660983745        2.12113852508340        6.37631090254565     
   6.55202247964084        1.79704321748511        4.13223262515427     
   6.41780471331162        8.00487211609002        6.51471975581590     
   4.15811275257530        1.71365781338498        5.80508891351744     
   2.59196091538088        5.69114228815792        4.20384374438654     
   2.46329318987350        3.96579075134956        6.38804946318351     
  0.169389757892565        5.58338127331707        5.76830661613982     
   5.92940475731254        6.44868977104651        4.16335983495174     
   5.81307437443089        3.96143542038873        5.83925892088351     
   4.19854814755876        6.22267528372023        6.56887402492179     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.985577843450     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.448913673441120      -9.608653511426375E-002 -0.120904991257782     
 -0.146652332098323       2.532712839237882E-002  0.195225486072918     
 -0.307468167254306      -6.293646169037814E-002 -0.192208739291411     
  0.187131618010176       0.139744024177381       0.146860716779959     
 -4.704542001516190E-002 -2.642151626223816E-002  4.000026707765247E-002
 -0.431797858983241       0.103411374129781      -0.151224387912379     
  4.540642959462430E-002  0.184571080393445      -0.208003562934170     
  0.166701652154836      -0.226211052091529      -9.520523783653147E-003
  0.353639953168446      -0.571022422936479      -7.271764022300962E-002
 -0.115456764890904       7.698124101204584E-002 -0.146552919555397     
  0.220798557057609       0.857005675737627      -4.102495657755185E-002
  4.374162349856072E-002 -0.272190270642915      -0.160279944292536     
  0.356663941291793      -0.802820091028318       0.121226640763762     
 -0.519665252810206      -0.459301206940437       0.342090899076215     
 -0.106629420808666      -0.131823639243310      -0.161458943819633     
 -0.337207418573691       0.262809888219003       0.261929605974996     
 -0.126474284745143      -0.178902032327723      -0.136041083648691     
  1.889968575584094E-003  0.872560610911846       0.491121770083137     
  7.312837328733982E-002  0.134604176254470       1.696967732881450E-002
 -0.119523866101694       5.354217961053740E-002  0.221780814379030     
  0.176286586694632      -5.674159689804958E-002  6.141279096135886E-002
 -0.161909618020333       0.219102518365080       0.299316568130798     
 -0.427666773756960      -0.247818858073718      -0.149070803166509     
  4.539924942712655E-002 -0.695353953834066       7.010187465400876E-002
 -1.435013213517181E-003  3.036370357962011E-002  0.123802474943860     
  0.237872479273179       0.125538198450001      -0.124472268945069     
 -0.265057827404559      -0.131586679514434       0.155143734345638     
 -0.463558341151905      -0.124034667073093       0.244622412571680     
 -1.773960568095710E-002  7.982557324296539E-002 -7.816714320396803E-002
 -7.152496313666969E-002 -0.138260279678358      -0.231990952965159     
 -8.961962301354172E-002  0.621894094927689       1.594471596491131E-002
 -7.782158354653235E-002 -0.286989609841505       0.351272034666776     
  8.669621819567581E-002  3.909773284368382E-002 -0.263487710730251     
  5.741419243690172E-003  3.092776855140516E-002 -0.128912323985864     
  3.822496836359637E-002  0.282954059817451      -0.244001530161274     
  2.037662268643276E-002  0.448951847502391       0.167859953376218     
  0.413462845000026       0.232877670310961       4.176954982040895E-002
  3.173123084033453E-002 -0.308667060576655      -1.633459712054123E-002
  0.288425866718959       8.189556803942033E-002 -0.200208912205837     
  0.580029938878309      -7.717324389301307E-002 -0.534462639380430     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.34606386162697       -7.04030653805682       -22.2402559973891     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.50235105217231       -3.15015302222762       -9.02533560912453     
**************************************************
     Configuration num.     66
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.763308002589672E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88258202013954       9.244226042145519E-002  9.690062377975311E-002
  3.883580091137249E-002   7.97164267047428       1.728237793928072E-002
 -1.600868542630203E-002 -1.644554384463265E-002   7.87936140113726     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.340976546735075       0.188767313240373       0.184210909970015     
   4.36146513430609       0.176108653298441       0.198009134622434     
  0.500837457364357        4.08960858125136       0.212691041760499     
  0.156593364641960        7.69375596815971        4.10647847868275     
   4.37651926993731        4.17880809300933       0.227459564257349     
   4.05535856522404        7.86389583683649        4.16623803455455     
  5.098753191421210E-002   3.78039797441347        4.13550430130334     
   4.04408141288798        3.81494917963195        4.15645117673537     
   2.22007169677034        2.01758950843005        2.14440994265814     
   6.16769549190133        2.02314181014273        2.21666232729671     
   2.22418974756731        5.91979399751635        2.18844651327702     
   6.18960565689325        6.02625244332434        2.22448995241783     
   2.19750802881129        2.02256053568881        6.11002986809442     
   6.19078940242894        2.02112705723041        6.11831219119606     
   2.24739012570523        5.96906215431521        6.15659676768792     
   6.16068035031192        5.97762164804919        6.18148592444906     
   2.46179567121275        1.71099544930526       0.238576305499475     
   1.91834405986136        7.75741146427209        2.41326419172075     
  0.325877606163612        2.23301018360295        1.81610270128336     
   5.85473472653512        2.26212334758003       0.227918559129464     
   6.44876979056147       0.106610953568133        1.89172929525460     
   4.17028802870096        1.66174313191517        2.44068903730461     
   1.92976958122093        6.20873592401081       0.203273026444195     
   2.53483363203191        4.08844356637995        1.87002011020460     
  0.198376104055470        5.56625688597880        2.48133726632690     
   6.41571586802915        5.60084568614474       0.311386951188844     
   5.90271132239445        3.95727986446262        2.53646057394226     
   4.31788697756936        6.30935117478985        1.85909932734155     
   1.98953934894320        2.29808017063910        4.09854521570808     
   1.97499866254549        7.92110157694117        5.85541368977016     
  0.258462779133024        2.12568410106607        6.39201665667521     
   6.53825199004216        1.79720921431532        4.14983091154318     
   6.43761801895136        7.99912951997498        6.51151725450303     
   4.17565071682608        1.71412632874994        5.82398710096926     
   2.57139254518168        5.69131282813767        4.21332330455844     
   2.47964807778632        3.98066395297288        6.38726899495060     
  0.162308955178172        5.57389027318517        5.77466507196602     
   5.93842565516635        6.46184447712316        4.16487908759532     
   5.82809232088218        3.97341650037714        5.83879029697191     
   4.21613106837133        6.21674370279210        6.57279054043906     
==================================================
     Total energy (eV)
--------------------------------------------------
  -335.015534707774     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.421927301642243      -0.135905960914708      -0.171974216185138     
 -6.963689277465589E-002 -8.143018556914812E-002  0.209912508082623     
 -0.304797988879003      -3.250920714914165E-002 -0.128485556569078     
  0.170405567303760       0.107224484107772       0.206766741301619     
 -9.266898430129311E-002  6.924091234607806E-002  2.360369759462485E-002
 -0.401643978347159       0.143159412561383      -0.146893694091641     
  0.130607092665376       0.142717097311799      -0.210351465275464     
  6.892744712117087E-002 -0.211457535952341       5.194926924532896E-002
  0.300730132006755      -0.486138419512844       0.173085896075518     
  1.522884521580095E-002  0.129979572036135      -0.242178278467072     
  0.310073886437716       0.576827227740916      -0.127018511604545     
 -0.204358647251661      -0.197078641237246      -0.134245245908300     
  0.373849493567415      -0.766948293251369       8.048388028261277E-003
 -0.605886836859981      -0.386936278303544       0.469556391230357     
 -0.174195397783881      -7.960363191455416E-002 -9.724884234836254E-002
 -0.150916956844900       0.192489878591887       0.201129372816111     
  1.179597378781679E-002 -9.254257875203752E-002 -0.274323992519760     
 -2.107440577343501E-002  0.847235040281660       0.507863790841155     
 -0.197355833513757       0.115485189233491       5.398957756473489E-002
 -2.725445910457562E-003  5.941514146265881E-002  0.120866297087123     
  0.116463967715163      -0.102778224520542       9.298189091389741E-002
 -0.375575601640003       0.167190510171569       0.286866666691654     
 -0.482221116245711      -0.176433374044768      -0.141554985353319     
  0.121708443697190      -0.504467588893791       1.142225842416959E-002
 -2.556066753103540E-002  0.168666320163284      -1.648409288806768E-002
  0.382508108761513       1.392625157269189E-002 -8.922695923256256E-002
 -0.231071100344806      -0.163787317050939       0.120217786710223     
 -0.247160588259250      -0.135090418349325       0.355961748425444     
  1.421842299785421E-002  4.952231035701020E-002 -6.339158560989343E-002
  1.304833632105859E-002 -0.226839168366177      -0.212129909260333     
  4.067556636051162E-004  0.635553107696800      -2.132837436546977E-002
  2.548502574364233E-002 -0.279055599469389       0.220141044759053     
  2.200991799111087E-002  5.875390252909853E-002 -0.198493003935948     
 -5.889827645365430E-002  3.668448536012476E-003 -0.152261053073591     
  0.155872191217558       0.295056500101099      -0.259716254164338     
 -3.713116733336747E-002  0.262849688692373       0.229571213869448     
  0.396072258176690       0.268183981545906       7.748196436394392E-002
 -3.396700352093450E-002 -0.326605086603887      -3.009836913520493E-002
  0.205537244353894       3.655186424099043E-002 -0.141674930819908     
  0.441102366808768       4.470375956009687E-002 -0.562781252212962     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  6.235924464428001E-002  -8.93177092087411       -22.9814114617108     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.16517493808303       -3.51236724538829       -10.1559322231988     
**************************************************
     Configuration num.     67
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.724091390356384E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95269214462625       6.365599358383285E-002  5.719745595153254E-002
  3.870839327688096E-002   7.95407250566942       3.792661741598256E-002
 -1.574751501108591E-002 -1.617724639240383E-002   7.75081517550289     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.403587689054955       9.636346779558586E-002  0.239769119600880     
   4.43795139706837       8.792809417617960E-002  0.304928142598087     
  0.447736038071895        4.04435246549777       0.265767675195629     
  0.125869111824723        7.55459269558415        4.13238876680410     
   4.40233368190767        4.12713597038789       0.283121789105243     
   4.07336277263893        7.78456948223937        4.17875089254198     
  7.260033173965638E-002   3.70101676763603        4.19664118474793     
   4.11389579264939        3.76877411466010        4.11313640099905     
   2.29493846292531        1.91441154769040        2.18588598055981     
   6.26031334467983        1.94212427980992        2.29321106494664     
   2.26751986301628        5.88764062057516        2.26687017125546     
   6.31804424560007        5.91530973324849        2.26299545907695     
   2.26639321277293        1.95100694969936        6.06203110518671     
   6.25140505351748        1.90640943031604        6.11629830896543     
   2.27978237403210        5.92198314817429        6.08123327060517     
   6.26757803449717        5.93648982256104        6.09992996321188     
   2.53818984848291        1.57951009817094       0.226499063464508     
   2.08004813363230        7.90919004413997        2.51812944289689     
  0.230300465179921        2.15510215179075        1.86797822513114     
   5.90145578591920        2.10803769299506       0.357572290345253     
   6.56570663140712        7.87661567138249        1.89621154404428     
   4.27007131070898        1.65867881412925        2.57143158186297     
   1.87372647255073        6.11773152257272       0.305689790914556     
   2.53380376091844        3.99366178653031        1.97172376233415     
  0.295026504418333        5.58479685664189        2.59435838454308     
   6.50265387804421        5.59834855031956       0.346214164687846     
   5.97626705739631        3.91782498039372        2.57506642080199     
   4.29032182654587        6.13694302456201        1.90413969802596     
   2.03640378079589        2.37194185222302        4.16643036840271     
   2.02751223784397        7.77886643009505        5.75829608123069     
  0.284977012988909        2.24051780544518        6.41023752554842     
   6.62565411299656        1.62835939169631        4.13133034738698     
   6.55568409426744        7.92865723865706        6.44738726789905     
   4.17404241841529        1.64219383592986        5.71455434759459     
   2.61983024755803        5.65765109921884        4.14838616852241     
   2.55981584824350        4.04552242646644        6.47668159297513     
  0.250492353136285        5.64189379717089        5.77431452099334     
   5.97653439269162        6.24476197656189        4.18811571092457     
   6.02350098832511        3.85270667181611        5.87821306347041     
   4.37855420557455        6.21841971310698        6.40726041954118     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.997608107282     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.838214739485049E-002  0.262629957413980      -0.119105016954267     
  0.102814988809343      -0.234516163128962      -0.151713200555851     
  0.177826929067188      -9.594873920280993E-002  0.135029827870036     
  0.651242509094269       0.645916501605017       0.138791368870596     
  0.103738141460564       2.082430791188748E-002  8.940925529513591E-002
  4.788333017362496E-003 -0.112932739210727       9.802899318198188E-002
  0.147259593546766       0.131950436733755      -0.200564067128668     
  0.107410832475696      -5.479048952666071E-002  0.424770154678478     
 -0.477170183591076       0.388447925934881       0.155644647892663     
 -9.500647462173351E-002 -0.215482695425823       -1.01606793013220     
  0.371982221563950       0.305273319786268      -0.719788519445937     
 -0.998114193796467      -0.101930900372329      -0.285167630929403     
 -0.101398974217188      -0.129925237755818       0.172007078191546     
 -0.277778168212425       0.125397673796146       0.152294521182169     
  0.111034006447407      -0.305983526099578       0.497730727389494     
 -0.193840163096479      -0.252027295352873       0.679925851512761     
 -6.535246516551062E-002  6.574347314391533E-002 -8.475743212337232E-002
 -0.271390162266038      -0.649552072274741       0.143366162307602     
  0.364619365842535       9.381220881495846E-002  0.143761485097340     
 -0.393093599183074       0.378885856067498      -5.410804019654881E-003
 -6.051057890020901E-002  6.105897234694672E-002  0.619887159689404     
  0.268817887864639       0.198655865471417      -0.191477698221234     
  7.128191114653964E-002  0.318070279247682       0.106551577649935     
  0.139536548641030      -0.660849806795302      -0.324698562176331     
 -0.206814781990946       8.536244960253837E-002 -0.175485746709317     
  0.220516936881079      -0.273322211389366      -0.134973858419407     
  0.218664177912774      -2.060334134651371E-002 -4.453661218244076E-002
  9.163910746036028E-002  9.266980370229926E-002  0.175675513085266     
 -5.196579366086397E-002 -0.192571611995738       0.130306146342751     
 -0.214287466980198       0.411352040931535       4.036688880194737E-003
  0.677476190372576      -0.348617445178030      -0.302260833605729     
 -2.913616509999604E-003  0.110370579802335       0.356288486226923     
  9.609653183359272E-002  0.206324077617945      -0.178893715118262     
  0.193822739560396       0.257557249795361       0.331005643669081     
  0.160764897800858       6.257527043179156E-002  0.263669522860867     
 -5.344096146610270E-003 -0.290883334397833      -0.334050246071386     
 -0.340256550444718      -0.306264496577206      -0.113912618276416     
  0.157627238673727       4.395398372364518E-002 -0.348172974090663     
 -0.318353420525441       0.143902702104656      -0.288014570175612     
 -0.432021967246891      -0.115232893126505       9.214796752749251E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.13036143562530        6.14784232477797        9.34161736610703     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.71421658942746        1.49448436487540       -2.95825908568572     
**************************************************
     Configuration num.     68
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.724091390356384E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95029646924496       6.355698274457390E-002  6.178494752258781E-002
  3.870133073306074E-002   7.95334959381367       3.967653229689737E-002
 -1.574295010908650E-002 -1.617255691953479E-002   7.74856836312249     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.399593446666486       9.218857180583241E-002  0.240054407587944     
   4.43566702167654       8.101341380291993E-002  0.309192868657183     
  0.441823050784842        4.04752417709720       0.270059444081183     
  0.123446658418083        7.54943238327837        4.13727823923418     
   4.39879236738042        4.12839828255707       0.285461981198542     
   4.07167437121114        7.78401243487354        4.17953187090030     
  7.065044407960358E-002   3.70445152128783        4.19596242970850     
   4.11010827930535        3.77068378745487        4.12619134693843     
   2.29643935893329        1.93059003761237        2.19226451840990     
   6.25709710738056        1.93819263525624        2.29217865823024     
   2.26235889770672        5.88357089122918        2.28210873260560     
   6.31024368689978        5.91700185923788        2.26282180290575     
   2.26427845061303        1.95745565858803        6.05717319684322     
   6.25268619995568        1.90149934280158        6.12088733537640     
   2.28520125129917        5.91897001460941        6.08318332261175     
   6.25817502996917        5.94808807547749        6.10483143735514     
   2.53736145806980        1.58000276788563       0.235542352770153     
   2.08034083376858        7.90346699295913        2.51534141119947     
  0.218124363221371        2.14774217068450        1.86599806777144     
   5.89006453606900        2.09978806461894       0.367606420295983     
   6.55609998083815        7.86561733434926        1.89541161234980     
   4.26564869373902        1.66857562877621        2.55007885017987     
   1.88633578285290        6.10848498890764       0.318216852602881     
   2.54329634086756        3.98662355419483        1.99066175449686     
  0.301431185604881        5.58047689541047        2.61395323723306     
   6.49560632268670        5.59123247503679       0.359990571166243     
   5.97522106291552        3.92927735427449        2.58950028548534     
   4.28158069600063        6.13382150366691        1.91817736357496     
   2.04759675607767        2.37617263266628        4.18233369001378     
   2.05011150326156        7.77760104345439        5.75506931542642     
  0.279568485844071        2.21335768094241        6.41235534836323     
   6.61606234815183        1.60903147401737        4.15880949068151     
   6.54385045784038        7.92947548541387        6.46263316998380     
   4.17428150203646        1.64661813588380        5.72026729889390     
   2.62912613568716        5.66271260501735        4.13522858776521     
   2.56508542256828        4.04262199062578        6.48067735105006     
  0.230923483366694        5.62934575927713        5.78735410462747     
   5.98248126841962        6.24221628684095        4.17908087445559     
   6.01894577107003        3.86374904990070        5.87273823074521     
   4.39328611835394        6.21022152485041        6.40558771619885     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.971604076127     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.186420893854338       0.316920493924172      -5.194204560552656E-002
 -1.506534355785867E-002 -0.109487258801951      -0.107355998710233     
  0.207424747900185      -0.191469772479919       8.915097980387710E-002
  0.682531890505074       0.687414629785906       0.115565229508721     
  0.124212598130688      -9.019930416676294E-002  0.183479363979900     
  5.947961292646478E-002 -3.422212821860986E-003  3.735645791398147E-002
  1.587400503583189E-002  5.100250581098340E-002 -0.143032217551224     
  0.280032060510020      -7.546895103372946E-002  0.348464865215057     
 -0.480484451473122       0.154292128041068       8.330253960524554E-002
 -0.172324501338552      -0.170754476978014      -0.758072975358584     
  0.453573876770781       0.359880372782606      -0.952483028981141     
 -0.975078486587556      -0.170233585944818      -0.150933862400370     
 -1.454063973154413E-002 -0.286318799393163       0.452771949872558     
 -0.400669243293597       0.253998841171914       0.195409196879273     
  6.622604932601819E-002 -0.272698804232088       0.477946741782328     
 -5.681009605793991E-002 -0.442254264790025       0.608113240475781     
 -0.120872296117957       8.624073813905028E-002 -0.201522846865843     
 -0.298896219733539      -0.550223975324700       0.206380398010344     
  0.469637607045353       0.150611748648071       0.178122103058188     
 -0.322549445551099       0.451485324609017      -0.183648683409131     
 -2.373725797962773E-002 -2.648468015261681E-003  0.632116809983829     
  0.304792813930430       0.111145509830148      -8.497094478290858E-003
 -9.949808743206501E-003  0.315241596205414       0.145672136100630     
  2.988905465120351E-002 -0.587122859843252      -0.374679282415152     
 -0.180929235014107       8.653806770828407E-002 -0.284302916977030     
  0.239793469500281      -0.249762693543727      -0.155832961805256     
  0.254961861199754      -4.564434189071898E-002 -8.474299607805842E-002
  7.042365869078029E-002  0.102010642881447       0.122624783831794     
 -0.179817824097343      -0.175830950804007      -5.624309364544113E-002
 -0.317448486644176       0.369059325219090       3.464557834453393E-002
  0.716146754988001      -0.178054145135697      -0.247236237582115     
 -6.866556901164357E-003  0.193906058086496       4.347155279046547E-002
  0.130230754628544       0.116095169962062      -0.186338181804698     
  0.197109836802287       0.243091892629709       0.304685003427145     
  9.417167394257016E-002  4.883257088681922E-002  0.511661670547105     
 -8.317787930838975E-002 -0.295138701163096      -0.370858779683105     
 -0.121493621811579      -0.202311983479434      -0.142306140594119     
  9.418182294421572E-002  0.142318652792785      -0.227633796348596     
 -0.267516918237901      -2.589783089365035E-002 -0.205266345183266     
 -0.619079555800816      -8.068981022441049E-002  8.952176362964910E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.04963276779975        7.75630462708384        11.4340327244574     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.25091229237118        1.72273786517768       -3.12407416102579     
**************************************************
     Configuration num.     69
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.724091390356384E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94859335314744       6.364983348293353E-002  6.584993617601315E-002
  3.870069082763053E-002   7.95348519466146       4.032015457322204E-002
 -1.574025614789792E-002 -1.616978944327594E-002   7.74724241453618     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.395894017829551       8.857578032664534E-002  0.240353971740040     
   4.43457429052096       7.416330254140233E-002  0.312689872465183     
  0.436309332760187        4.05116183717764       0.273778130371728     
  0.122176127885825        7.54572004738409        4.14205792688495     
   4.39607431394833        4.13060576160672       0.287961358229101     
   4.06998660857315        7.78436802540811        4.17952915292625     
  6.924416992596992E-002   3.70825445716732        4.19528573415629     
   4.10773947286684        3.77260205786409        4.13993972303576     
   2.29638086220586        1.94744078617416        2.20016867243678     
   6.25332839849260        1.93369916338397        2.28717730335955     
   2.25923496500642        5.88137811799602        2.29222760343886     
   6.29987064539770        5.91840309179026        2.26108729595707     
   2.26226476784161        1.96298418532534        6.05343106558324     
   6.25271833707440        1.89780508560202        6.12664723867655     
   2.29088267760511        5.91443646436288        6.08609049951876     
   6.25007389303959        5.95910035139372        6.11118520865597     
   2.53479107368372        1.58304792276743       0.243915464711748     
   2.07620858455766        7.88872422187765        2.51333528583504     
  0.214582893103419        2.14502737862744        1.86442822985360     
   5.87475930509556        2.09921225367467       0.371810998641479     
   6.54719277705327        7.85663381013008        1.90367215697234     
   4.26559086171256        1.68130126451684        2.52703114863448     
   1.89964517269477        6.10251866422928       0.332716100461950     
   2.55209026451487        3.97144652225522        2.00175533795199     
  0.304982682019545        5.57884928160554        2.62898009393878     
   6.49128514362294        5.58159396452497       0.368489718963054     
   5.98025796511262        3.94061827948896        2.60209970409378     
   4.27399920478114        6.13481092681900        1.93221533850782     
   2.05589682027409        2.37804739630737        4.19632418955268     
   2.06769210241680        7.78256677293009        5.75215100426103     
  0.281704278320575        2.18282706378784        6.41075265958013     
   6.60627172133949        1.59385611380025        4.18757736117677     
   6.53450794920185        7.93110505645993        6.47396831069269     
   4.18027972322291        1.65334554217522        5.73064475674253     
   2.63840625575189        5.66868080198727        4.12897111446075     
   2.57019205941033        4.03752799775338        6.47793780225578     
  0.208937489569520        5.61390862361286        5.80091645762825     
   5.98999934268040        6.24168838312863        4.16598994466620     
   6.01171346436656        3.87780200487157        5.86389124393882     
   4.39876836917135        6.20229409132635        6.40393193523491     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.958579343001     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.319625939911275       0.355300685008449       1.661022986935217E-002
 -0.160588188482093       2.290357400809612E-002 -8.775719487552799E-002
  0.249497707612452      -0.291773741216736       4.948988318451723E-002
  0.685363101109768       0.721828770663519       9.281485218857791E-002
  0.112817244757788      -0.197710139652885       0.242006980895780     
  0.114991799136017       9.898605643169742E-002 -1.250243686312461E-002
 -0.120802651074120      -1.154458038975184E-002 -0.115533519713090     
  0.438549020830897      -8.347443754195207E-002  0.260238423232424     
 -0.470443500996552      -0.113594730696225      -2.010172799847360E-002
 -0.190688745632026      -9.308126093473215E-002 -0.458795365811284     
  0.487203107086242       0.343165397038353       -1.07748140844419     
 -0.875276650967205      -0.239114906721265      -9.288642363152015E-004
  9.159775844127960E-002 -0.448861732219947       0.722010835963813     
 -0.489646395762670       0.376003400941673       0.198352264633973     
  3.511343465952105E-003 -0.166924181439538       0.445851870370920     
  3.175751978912575E-002 -0.621793602816405       0.479946323935257     
 -0.145023833116751       6.048818661741447E-002 -0.288379707449128     
 -0.285006431952180      -0.353847943040701       0.254394531803242     
  0.473080032210029       0.157725082398621       0.197198213979476     
 -0.193862820453755       0.469434259429992      -0.386290503083524     
  2.031409170904443E-002 -2.729907477224389E-002  0.539488112370583     
  0.276648824778068      -4.440670110421393E-003  0.182025158595176     
 -8.967450020122851E-002  0.282054884090296       8.681362590538340E-002
 -6.068603662583141E-002 -0.359717433490705      -0.381179432569301     
 -0.136413067827984       6.770290495756207E-002 -0.384049189079127     
  0.218336217304707      -0.187579752232719      -0.150803786015482     
  0.236203668041978      -6.572555336511619E-002 -0.121230207145470     
  6.873129399054605E-002  9.053470845504615E-002  5.195933060056117E-002
 -0.248109923810172      -0.167472766170355      -0.245795404449444     
 -0.387419196050426       0.268537047191746       8.115122881449403E-002
  0.630638630521685       8.281080145111017E-003 -0.174401520079862     
  6.786019623628885E-003  0.273542265769511      -0.216334201700393     
  0.144183346794061       2.696313223986402E-002 -0.151163960529712     
  0.159394145455848       0.206119594678957       0.249904541965836     
  3.032954716494380E-002  1.148924056390245E-002  0.663969724546661     
 -0.153450634321697      -0.294446940252045      -0.368865392780505     
  0.159610483828288      -8.319013712518328E-002 -0.161894315752351     
 -4.772858585187953E-004  0.231851668132933      -2.615780970598047E-002
 -0.203745618586671      -0.206700896605002      -0.112773492178945     
 -0.741378877760141      -2.338851489067031E-002  9.603107869398657E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.55458155228258        7.22345033792010        12.1172148986041     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.90613182668292        1.59206356035985       -3.36921810456457     
**************************************************
     Configuration num.     70
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.724091390356384E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94743900116646       6.259974723714971E-002  7.014385041191512E-002
  3.870394636470510E-002   7.95441006298024       4.094058941941105E-002
 -1.573850083759829E-002 -1.616798623259693E-002   7.74637846325973     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.392863645193182       8.509598169182420E-002  0.240621892965934     
   4.43411665106124       6.648935720218702E-002  0.316350294554796     
  0.431209438196553        4.05500126973242       0.277912706870580     
  0.122102460060128        7.54409171209057        4.14741768946906     
   4.39374197698000        4.13248447899565       0.290944343900554     
   4.06903124618466        7.78476675427799        4.17954534264660     
  6.777832708287850E-002   3.71233623096381        4.19433775206037     
   4.10677279245512        3.77430818123418        4.15447736050769     
   2.29457306511447        1.96421111942977        2.20866636288394     
   6.24912015845040        1.92722369694653        2.28044386608298     
   2.25764661122970        5.88084861869966        2.29659079696829     
   6.28663828944273        5.91816492088251        2.25969828324536     
   2.26125034797712        1.96542533920536        6.05354421564331     
   6.25180704642630        1.89518049432078        6.13420870521379     
   2.29668904671143        5.90953620569044        6.09149161857790     
   6.24352954328125        5.96689985426356        6.11985640201668     
   2.53051958835071        1.58823387120964       0.249343036961910     
   2.06797965381724        7.86671366460066        2.51453389175906     
  0.218316227323051        2.14519619109760        1.86493153248156     
   5.85695558040663        2.10583757904960       0.367252177177328     
   6.53869328270488        7.85012182173565        1.92196353366408     
   4.27012409741058        1.69458942282170        2.50662384698416     
   1.91186513969401        6.09897844487388       0.348827918764629     
   2.55963858380188        3.95183772460770        2.00881292088817     
  0.307237780528568        5.57816366752665        2.63859043934717     
   6.48988183061479        5.56711881616123       0.374404102645440     
   5.98879236809029        3.95177443564727        2.61404132485609     
   4.26632888980698        6.13772565938236        1.94717133437513     
   2.06060579216466        2.37650205022486        4.20680939203224     
   2.07959260793912        7.79240940074148        5.74810499859011     
  0.291335810395150        2.15171490126249        6.40524612940901     
   6.59479524360780        1.58059638369037        4.21621676821881     
   6.52893243706322        7.93132686047523        6.48374831347958     
   4.19135348048059        1.66070646793465        5.74512674228774     
   2.64739594530917        5.67329947176320        4.13226431527820     
   2.57318138240347        4.02872132670172        6.46869509021836     
  0.187265073992629        5.59860429965498        5.81304842438445     
   5.99771760346425        6.24523901978472        4.15303307413550     
   6.00237132909498        3.89242516666071        5.85206344481872     
   4.39510195954343        6.19356205380377        6.40579927626368     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.953898962827     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.431639179690713       0.392289155736236       8.819626426474841E-002
 -0.295400632297854       0.173425113293744      -8.947599884803514E-002
  0.305799956353407      -0.403991788322913       2.183500652098467E-002
  0.667263586472052       0.751144730353766       6.050905762973521E-002
  7.104307897552326E-002 -0.312610081549563       0.265353476549605     
  0.152803179338125       0.187812782957608      -3.301403776088293E-002
 -0.224668811250112      -6.600543904311350E-002 -0.103158770039456     
  0.548618770252919      -9.084395049950482E-002  0.179060605429398     
 -0.432287228474893      -0.387578294884150      -0.117916105776094     
 -0.161386298971369       2.480744874545690E-002 -0.177460556311117     
  0.489851779361727       0.269377245306653       -1.00352717099524     
 -0.707612397166122      -0.292311072419701       0.161609365047706     
  0.201986771126814      -0.566062506579017       0.879287657496002     
 -0.540263264593774       0.461895185925762       0.157031318569397     
 -5.927891922551740E-002 -3.748971668988567E-002  0.384591499236481     
  4.827002475519848E-002 -0.760869568533284       0.326753204425509     
 -0.136333242983843      -6.364540840989631E-003 -0.303522840397798     
 -0.239140270186758      -8.771233234303528E-002  0.264495713096536     
  0.402554367007645       0.134474627113569       0.191909966665227     
 -3.105904042672913E-002  0.430095800789017      -0.511010377172395     
  5.686502152696796E-002 -4.673623079827361E-002  0.351918761464368     
  0.165365371491108      -0.123686593717510       0.326674496948751     
 -0.153831605981442       0.230573579067255      -5.922932650481989E-002
 -0.122154397871247      -5.959828017491685E-002 -0.376929922336866     
 -0.100797169896911       3.971342475217319E-002 -0.458392045895504     
  0.153576080695473      -8.136928691163471E-002 -0.103407263299120     
  0.190564678923718      -8.864586954816588E-002 -0.160035664916487     
  9.207560885356651E-002  7.048051493626484E-002 -3.119925766264705E-002
 -0.255725326119826      -0.171528364643945      -0.376771967198025     
 -0.410990424208189       0.144875411417621       0.157051008540795     
  0.453983075170552       0.181361454012633      -8.069971026122817E-002
  4.200309028640711E-002  0.335501358180364      -0.409822147326476     
  0.131355145827572      -6.010077797614925E-002 -7.846418400190477E-002
  5.941772794557557E-002  0.148722142066648       0.177057366559530     
 -3.297638121394109E-002 -2.409369893589735E-002  0.667531260496475     
 -0.205143660634234      -0.278528050033990      -0.318486218851867     
  0.425577359941120       2.661133748245281E-002 -0.162655952317471     
 -9.996613295201295E-002  0.282512197076909       0.181869805948065     
 -0.131497580964030      -0.349974940101595      -1.339939935271269E-002
 -0.742531303201751       4.213062520956027E-002  0.110288156134678     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.37431544237727        5.74868141977817        12.1985241018996     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.75215198566023        1.11901843598442       -3.57382441449124     
**************************************************
     Configuration num.     71
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.724091390356384E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94580050978549       6.160188143098617E-002  7.469965048097045E-002
  3.870534895222972E-002   7.95538289493530       4.259331631182530E-002
 -1.573602232561159E-002 -1.616544008489891E-002   7.74515855724250     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.390848731793462       8.181051581657690E-002  0.241545119962090     
   4.43362263610716       5.955233870830175E-002  0.320455369803243     
  0.426648326299087        4.05835361413454       0.282826758544855     
  0.122780232469624        7.54354383824657        4.15321941983973     
   4.39186779638857        4.13436279835924       0.294700361524013     
   4.06816005148229        7.78486816930371        4.17982887501155     
  6.615294917981493E-002   3.71567208152960        4.19362814111392     
   4.10631693707222        3.77595723872941        4.16914929813819     
   2.29000203765631        1.98011646374468        2.21707443646123     
   6.24357517843588        1.92078516368155        2.27257005628344     
   2.25740124688817        5.88102934913462        2.29713482176714     
   6.26964467136517        5.91731166458521        2.26079414867117     
   2.26203517063437        1.96483557546959        6.05750314780246     
   6.24869753545025        1.89588102683258        6.14254013598279     
   2.30141263375063        5.90398792031367        6.10001856034622     
   6.23843052009992        5.97105961496798        6.13103935304402     
   2.52214341027169        1.59522438078377       0.252940059277892     
   2.05643415699919        7.84172366625607        2.52088186949614     
  0.228076456365575        2.14711859552744        1.86955075018633     
   5.83886265371147        2.11710887475016       0.353927984748498     
   6.53310119456362        7.84479919419317        1.94647511389457     
   4.27436395440710        1.70645997589046        2.49295593389623     
   1.92252971678282        6.09834357484452       0.365618019876032     
   2.56528626556199        3.93138344996496        2.01272409277253     
  0.308358104164143        5.57772394349538        2.64084464561425     
   6.49098717432173        5.55246948586435       0.379840700291541     
   5.99898698086790        3.96057668444471        2.62233407434916     
   4.25878132424192        6.14158172320562        1.96206045151308     
   2.06221696935954        2.37137578357025        4.21199310405348     
   2.08366569204803        7.80470410979261        5.74414698384734     
  0.304402684616843        2.12327284487898        6.39606509959782     
   6.58114400986698        1.57372755580406        4.23976110389073     
   6.52457017857807        7.92865379761491        6.49424760227219     
   4.20631157235485        1.67078135472243        5.76197118073240     
   2.65660802333747        5.67777322203844        4.14300786342000     
   2.57250612934972        4.01379845892000        6.45426977827443     
  0.169960127709010        5.58377313845697        5.82180354148960     
   6.00486141077412        6.25219422422661        4.14341785223375     
   5.98968544215835        3.90532616659762        5.83872151307754     
   4.38256241154934        6.18609099640114        6.41040999598299     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.946747871581     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.518607540355967       0.416278496103110       0.151177253960990     
 -0.411458547064638       0.307398507557574      -0.111984787105919     
  0.374091152312191      -0.504473301399204       2.040490002584217E-002
  0.643704462010934       0.773459896909284       2.256542427031621E-002
 -4.204794690433437E-003 -0.410070363678267       0.255869927356677     
  0.159210880460664       0.257846279496160      -1.697517058271220E-002
 -0.272695287222358      -0.107094716812234      -0.118493169608650     
  0.594389167023867      -0.106497501333809       9.554585140679923E-002
 -0.373277055083735      -0.656445950426219      -0.193826971958189     
 -8.900957072821840E-002  0.157357375352085       6.457906144478320E-002
  0.450806332811125       0.163106181475119      -0.777277474865992     
 -0.470002940499528      -0.339129444734097       0.298321998575214     
  0.277505937854982      -0.629412184732061       0.888965091061000     
 -0.540405592941666       0.467507762503055       5.422757243314370E-002
 -0.111082176402404       8.417862630914681E-002  0.292106316328196     
 -1.291790595845907E-002 -0.840544672332234       0.175923522438294     
 -8.504822204652121E-002 -0.107768958795879      -0.271882882263699     
 -0.174180597405030       0.186856836822034       0.238568536078853     
  0.285472998491881       0.100025722283642       0.155154663554618     
  0.140162246393155       0.357490484467303      -0.560194015188219     
  6.282788842199538E-002 -1.442458237636171E-002  0.122010547230439     
  1.992728911681179E-002 -0.232277875313190       0.395171913362851     
 -0.200013793521720       0.161050025082902      -0.249544290686845     
 -0.150509292071754       0.286693954677464      -0.377523556335358     
 -5.488798544114374E-002  2.315754750015589E-003 -0.489499525206949     
  5.358746063496713E-002  3.147267456627247E-002 -4.543202058912310E-002
  0.115598891065884      -0.119373899163359      -0.198150241504571     
  0.115905430801129       4.947790959441969E-002 -0.113820120902733     
 -0.220497950945376      -0.180206496140609      -0.409520353552665     
 -0.386256660931564       2.620769360487921E-002  0.247805193643253     
  0.193555491970031       0.324372837247939       1.680334495562225E-002
  8.981690786785262E-002  0.366318650370601      -0.452841781166386     
  0.103870258408736      -9.422413877391363E-002 -3.162784662038384E-003
 -6.904119066123217E-002  5.978789929649918E-002  0.101790083715072     
 -9.887424626930891E-002 -6.292592174049130E-002  0.539285016716961     
 -0.230810900638839      -0.209473316936172      -0.217631640421702     
  0.640430919388818       0.115576353751414      -0.141299958145512     
 -0.203464642553617       0.292240063708636       0.366003222821802     
 -4.956239649845466E-002 -0.435306006787706       9.361380543526243E-002
 -0.620256297515614       9.596498969457053E-002  0.138215433012145     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.94950854912019        4.75016533523187        12.3240324199951     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.79385185009207       0.236235193109010       -3.66838836822435     
**************************************************
     Configuration num.     72
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.672774282196153E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89739416844328      -2.200468505110245E-002 -4.003703040862555E-002
  3.841987052750843E-002   7.90339182220338       5.840466605589167E-002
 -1.604998031447701E-002 -1.648796562242276E-002   7.89968645216762     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.312285658992345       0.106366054617132       0.340406204651398     
   4.30831160576767       2.458171622185845E-002  0.354663582465772     
  0.390717293658270        3.97070299359155       0.337682441823337     
  0.120591489555162        7.62581847997049        4.38951618668128     
   4.28686974906381        4.07944393452036       0.339248405869034     
   3.92614600472913        7.64387330746930        4.37539814875943     
  2.930124361376688E-002   3.84352199242504        4.32499099635900     
   4.02514063530513        3.66371021143817        4.30335500772404     
   2.15436876430291        1.88623777829912        2.31794232980857     
   6.18183596353259        1.87081870840760        2.30602409202992     
   2.14584543792512        5.85003687549284        2.34272202410691     
   6.07366203680167        5.85103441320705        2.35546351120204     
   2.16329946785063        1.88054637642696        6.25435032614707     
   6.13863243944721        1.83499404365450        6.19568136109196     
   2.18904021193689        5.83040477759261        6.33337285964283     
   6.12961172020677        5.76565531602126        6.30709080519970     
   2.34902968356547        1.34883125902589       0.311873574735461     
   1.92996313253830        7.80583974315197        2.72570582265119     
  0.180205543113484        2.13551700419046        1.99204869665126     
   5.74664158174013        2.13327240953482       0.365883694381077     
   6.42776754290018        7.78999326071371        2.05792611698578     
   4.09861215684508        1.61067096332109        2.63679982041948     
   1.84520825531415        6.08831282241805       0.374053942820912     
   2.43066180235692        3.86691451014292        2.02245093432096     
  0.257782539124770        5.59736540294619        2.68672477921004     
   6.37823857369686        5.57548086076878       0.364413669365746     
   5.92502666898753        3.84360407753441        2.60609406072753     
   4.08274205199360        6.14164099504989        2.03910972177352     
   1.91792601091823        2.27399243864683        4.35623871335773     
   1.99346951237961        7.84376642778743        5.97339388679034     
  0.204665576335957        2.09227819817523        6.68264416826124     
   6.50881124824302        1.63946262885963        4.31176257739510     
   6.45448663202090        7.78020174668848        6.53033808936230     
   4.05977914154621        1.57499513620447        6.02749699005326     
   2.51713090293764        5.57378848987738        4.31804909059233     
   2.43329792281717        3.76771616183448        6.65287714253237     
  0.189941717998875        5.57293733388642        6.11372350769953     
   5.88288771061237        6.12915576725153        4.34991999462313     
   5.91552706596349        3.74445211507976        5.92864954979774     
   4.22242261173984        6.11117856803689        6.55628063098474     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.866682333217     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.453884705968931      -0.479217221023777      -2.015745921044619E-003
  0.146807725575010       0.272112051612474      -0.264599685108504     
 -0.300180567710669       0.172732802820380       0.304568925243021     
 -0.317449910706234       0.205543141694932      -0.115303518465133     
  6.592195731064655E-002 -0.466697493578385       0.378587456674709     
  0.506462366591673       0.343398980957477      -0.196643433193100     
  7.741628086546939E-002 -0.450239996703508      -5.024502745158296E-002
  0.127382123764816      -9.605467685691074E-002 -0.261132063587223     
  0.181084892742280      -0.181460363840666       9.783513367939997E-002
 -0.888271315967880      -4.943851816832895E-002  8.525033133586624E-002
  0.295160308792327      -1.991552686893904E-002  3.034235375508905E-002
  0.620939114851877      -8.508841803944851E-002 -2.215466058265731E-002
 -0.136058618665456      -0.626509738738976       0.576791077236122     
 -0.277142042979854      -0.418251077223647       0.855156723338217     
  7.323460067302540E-002 -1.488329684099899E-003 -0.133873730562905     
  0.209189520080447       0.769441848892284      -0.194303652374133     
  0.258452520860393       0.752388331626052      -7.049203427842096E-002
 -0.159203381373227      -5.964419796851628E-003  6.900675796296694E-002
  0.558355477357027       0.117816135786763       9.588372291023455E-002
 -8.262035008091551E-003 -8.763025624195502E-002 -0.302996665070438     
 -0.156198273617822       0.287894649588785       0.159747221355083     
  0.321512952956314       9.342231656117815E-002  0.150885698109320     
  0.107448313031253      -0.126515819627120       0.401916325608304     
  9.135233232798944E-002 -5.038946996543713E-002 -0.251347933502537     
 -0.287656877638741      -2.206389839354341E-002  5.353545491540298E-002
 -0.181889919987820      -0.589120931002631      -0.113596594583513     
 -0.350525615793737       0.150145019878528       0.207504251795148     
  0.222715944790677      -0.309242893743283       5.406480833905709E-002
 -0.144663190486072       0.185975290354741       6.729879585992091E-002
 -0.450625496475058      -0.268484695834961      -0.197521231973652     
  0.325583819585773       0.250767640385647      -0.295529888639091     
  8.399574183728130E-002 -1.052329847805462E-002 -0.669118204688458     
 -0.162930032153870       0.521812644798006       0.154393308530584     
  0.580900036017413       0.231744290931336      -0.473172114580342     
 -4.937973456195795E-002 -0.200013574186737       6.885697804324005E-002
  0.107670842865343       0.446446303811710       2.810069764152190E-002
 -5.813300241511625E-002 -0.228695561690094      -0.537862263499230     
  0.131767752352323      -0.142796216352824      -0.176746842772714     
 -0.269154071709244       0.530336927880609       0.136098136206771     
 -0.386661579620812      -0.426243492732316       0.327698513640887     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.95195458153586       -6.30642542376344       -19.8633651000709     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.28047087230538       -2.62525739844550        5.17711155956926     
**************************************************
     Configuration num.     73
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.672774282196153E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90015626062854      -2.367712239594623E-002 -3.974892548159764E-002
  3.839450401735311E-002   7.90079893640684       6.469849678724389E-002
 -1.604927093653432E-002 -1.648723688639022E-002   7.89933730137933     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.316978868412429       0.113813088292982       0.340368265826188     
   4.30589090831905       3.576608444700450E-002  0.361856587358283     
  0.390887077932826        3.96936013356484       0.342919452940872     
  0.122904566895705        7.62518521863973        4.39359499079991     
   4.28525822250601        4.07294119625047       0.338133275683305     
   3.92661406971353        7.64926441707921        4.38440745741513     
  2.907314231710354E-002   3.83967696600779        4.33245093751952     
   4.02863817891424        3.66244096007332        4.30996468010982     
   2.15817066077778        1.88374946748740        2.30938016108210     
   6.16269861259002        1.86498229755145        2.30630095190297     
   2.14954999856040        5.84885084650575        2.36140392277467     
   6.08736392276266        5.84860226262922        2.36784140141913     
   2.17177290868066        1.87616161943477        6.25349711680676     
   6.13543042195445        1.81904008859764        6.20700561348451     
   2.18816439531430        5.81977543169451        6.34308033293791     
   6.12573548394793        5.76552914204682        6.30492524665918     
   2.34238742768932        1.33860415011363       0.304374369332511     
   1.93434770650413        7.80618812188379        2.73557812267092     
  0.183804214011134        2.14774587509186        2.01230453318287     
   5.74417653835472        2.13072971481302       0.368255162304109     
   6.41260719488029        7.80910019561882        2.06201751531654     
   4.10995509520600        1.60124020145558        2.62364501762302     
   1.83252590745286        6.07430335972128       0.382211958114805     
   2.42531423016977        3.84044018926478        2.01731000874275     
  0.249838563635354        5.58569514612637        2.68803280999263     
   6.38378059653562        5.56835083821045       0.369025474273194     
   5.90150032934686        3.84407792646461        2.61064220187341     
   4.07935532969316        6.13869006178460        2.02692619341263     
   1.91770007907313        2.28038313295713        4.37274725780288     
   2.00499236314912        7.83913738437874        5.99293141199480     
  0.208678169621572        2.11362085420788        6.68927265051564     
   6.50140637538568        1.64105869391839        4.30608025145649     
   6.43703441721074        7.78136171869346        6.53606509319469     
   4.05500731229816        1.57176030838079        6.00063585761789     
   2.49495568626492        5.57564075737940        4.30949683811293     
   2.46190301304518        3.77729548582892        6.66204567913093     
  0.188973859268332        5.56728814795657        6.10332617925005     
   5.88067224195896        6.11341943787971        4.35248711555758     
   5.90237712747964        3.74728064866633        5.96100121654385     
   4.23235350950415        6.10015085495213        6.56298305162287     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.931586521881     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.554756685786365      -0.558132008977264       2.976799544893844E-002
  0.190075953310995       3.651282248595341E-002 -0.284024160322264     
 -0.347442088577163       0.238259787507029       0.365621923799121     
 -0.313467784920740       0.217894092866636      -9.784976843571243E-002
  0.184314949463525      -0.303497957721018       0.461751989885485     
  0.526427360865911       0.224053004508628      -0.229470369722011     
  1.636557370010385E-002 -0.504485553652978      -7.734848567316865E-002
  0.138783753362803      -5.506996047379451E-002 -0.248711329949041     
  0.106173047579491      -0.110252956610030       0.219218429925696     
 -0.602441379945259       0.141680722303765       0.125626252462978     
  0.222636766766970      -0.156991581958419      -0.246964011137691     
  0.398977730718891      -0.119825600389940      -0.227989373093636     
 -0.252428310693910      -0.457921531655975       0.600038558116110     
 -0.237399427513845      -6.656706708926174E-002  0.681350831553024     
  0.114640603883294       6.873218074611387E-002 -0.177294937331897     
  0.274975570916633       0.639876242565356      -2.838636687426113E-002
  0.318396073380612       0.803276641247161      -0.102857548477021     
 -0.212227334722583       5.804192931351594E-002  7.610785370990009E-002
  0.356508642204532       1.921412242596474E-002  3.582557318076059E-002
  9.819749773043090E-003 -0.152124761102721      -0.283080046447242     
 -2.522773751293865E-002  7.243906573743403E-002  0.176246595939505     
  0.209799255662092       7.871348069718456E-002  0.196637036665842     
  0.101670113162673      -4.698980113631689E-002  0.483119172791973     
  0.135065611411851       0.115463251744710      -0.177779177589012     
 -0.223415181689911       0.100253426677430       8.164918095316175E-002
 -0.152732992959409      -0.493038349089544      -0.143966050421872     
 -0.269659928839905       5.251879160007127E-002  0.221163508483722     
  0.234613622459259      -0.303710029251802       0.170381024168120     
 -0.112892136859165       0.125518779389870       3.861816187345690E-002
 -0.561611712230176      -0.318325691570460      -0.282774322374232     
  0.332984963397649       7.207442558124302E-002 -0.360982146096839     
  9.749045284130158E-002 -4.166819231782380E-002 -0.552141134599642     
 -1.838470423933159E-002  0.418482939913461       0.149597702709209     
  0.613361913401743       0.246200785113454      -0.335950990556420     
  8.116594065357186E-002 -0.227496552801437       0.159406789320410     
 -3.027512406248337E-002  0.279117974490872      -7.764496655696368E-002
 -0.127610947120896      -0.152142654196643      -0.499501154462011     
  0.126588176630134      -4.209584260935837E-002 -0.134737872692725     
 -0.236959680455850       0.413696965443795       1.413298276451428E-002
 -0.492996016358416      -0.341023558207960       0.270938826227362     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.93061774382070       -5.58028187334032       -19.3930559245437     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.45106349814211       -2.51458251782666        5.44990071590003     
**************************************************
     Configuration num.     74
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.672774282196153E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90305553635710      -2.557388821031693E-002 -3.814793557524150E-002
  3.836872798359280E-002   7.89782826550203       7.028365993926461E-002
 -1.604731584030490E-002 -1.648522843789699E-002   7.89837501689441     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.320712096595546       0.120709655106398       0.340882551064495     
   4.30432573593110       4.663975705310372E-002  0.368962432352216     
  0.390495920538951        3.96845651864809       0.348297809723012     
  0.124667948053002        7.62438279175896        4.39630916135552     
   4.28462028035747        4.06518372305020       0.338527443221418     
   3.92810737950189        7.65448603956285        4.39210550857278     
  2.906684835927144E-002   3.83475414576321        4.33881888615801     
   4.03260665998309        3.66051433122039        4.31632426135106     
   2.16276047077964        1.88077470677155        2.30165986389005     
   6.14155823041659        1.85954197410878        2.30787007304474     
   2.15414969122178        5.84723537614670        2.37845405037631     
   6.10284662347871        5.84475500604978        2.37911367588202     
   2.17908661116597        1.87041335907293        6.25479280273466     
   6.13114382026029        1.80397234721125        6.22242544752891     
   2.18850304240773        5.80948202924810        6.35148988420814     
   6.12241943046682        5.76717351216933        6.30112114692485     
   2.34128840870056        1.34002491607808       0.297361370870317     
   1.93580434272727        7.80919145789426        2.74470475389969     
  0.192611754009153        2.16075850650016        2.03163299970196     
   5.74034164790301        2.12509322044818       0.364622861481525     
   6.39838425094063        7.82856903975768        2.06981224097149     
   4.12305994995022        1.59226220388115        2.61280057464845     
   1.82204657354994        6.06123416790829       0.395860667287015     
   2.42261211160740        3.81568159494111        2.00965312673927     
  0.239171472309705        5.57477345199973        2.68956517596450     
   6.38528034116617        5.55364739595778       0.371746413441180     
   5.87284900831243        3.84236255063687        2.61903442140672     
   4.08047637777143        6.13204763064907        2.01587923244932     
   1.91658988683015        2.28752574215712        4.38727262339159     
   2.01094328348752        7.83271595658187        6.00619764340365     
  0.219059333035710        2.13619257897636        6.69041101253967     
   6.49748603762666        1.64146429326302        4.29442377688582     
   6.42089077136114        7.78885428871858        6.54305305223675     
   4.06031971688565        1.57047299227424        5.96816720760426     
   2.47654575268445        5.57451898538090        4.30547339017998     
   2.49031122516655        3.78961250939034        6.66884986599190     
  0.185281300333582        5.55783574185082        6.08512770823283     
   5.88092108061520        6.09695008650287        4.35263556294502     
   5.88493057235474        3.75596571697449        5.99315041871760     
   4.23448179069308        6.08362334205392        6.57524407531106     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.982143580266     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.599663936468055      -0.589097905709449       7.306242982325617E-002
  0.206286562704066      -0.205815498097353      -0.301462580492155     
 -0.354355739448565       0.286138465297755       0.411257513143320     
 -0.307978014946515       0.239223730436464      -0.101620412372201     
  0.284237083982917      -0.143172276741151       0.531804991020492     
  0.540116384423116       9.087476784343021E-002 -0.272297102807451     
 -4.492550566305792E-002 -0.582609322902983      -0.101519020466233     
  0.139823411837451       8.136189863763918E-004 -0.211533489132014     
  3.776170740107988E-002 -2.410423348466879E-002  0.333064825062067     
 -0.275341628720930       0.347453549084624       0.167733870127874     
  0.154947310632493      -0.277424998867667      -0.483574050931075     
  0.168479500290410      -0.160333532241974      -0.409233863874472     
 -0.296898288023068      -0.229491733680686       0.541708135724789     
 -0.178288779490598       0.367575990954667       0.402729054518430     
  0.124005831693930       0.115445651935535      -0.192457504431362     
  0.286151759886235       0.469660501931912       0.132711772977965     
  0.351207411554974       0.770511236783117      -0.126801556061572     
 -0.229286605753407       0.118036391397377       6.669518270640384E-002
  0.103218577821943      -7.540665431366743E-002 -5.975642614788219E-002
  6.309740023678825E-002 -0.208106598239289      -0.184477248794133     
  0.114680212821727      -0.157517485126701       0.133534582645474     
  5.667002674771975E-002  4.653930048180020E-002  0.226707975568960     
  6.474703373037015E-002  5.935449092459900E-002  0.445389081193084     
  0.161623635567380       0.236211732213222      -9.174391859538227E-002
 -0.147960481640764       0.209727182027829       8.909413237386878E-002
 -8.844201614160808E-002 -0.345812858562598      -0.160480971890673     
 -0.144010205200076      -5.622342007801574E-002  0.188438072478288     
  0.233687913580866      -0.254714696001052       0.282297953293692     
 -6.072880641868133E-002  5.264958000508240E-002  1.621496768945704E-002
 -0.614382493575817      -0.341577800957536      -0.305063225930017     
  0.262608008402056      -0.112752720233146      -0.396395948710534     
  9.309981982796900E-002 -5.328242148469223E-002 -0.344149629101610     
  0.116221571291442       0.192223006522524       0.162592973684595     
  0.518601060871071       0.234833677448081      -0.162423678297741     
  0.194641034438531      -0.224675994623006       0.235847808052016     
 -0.195346885721792       8.629203489699763E-002 -0.183696305050511     
 -0.142100772646451      -3.283691291788261E-002 -0.387266445528042     
  8.689230649052586E-002  8.614400633467670E-002 -3.684177132910857E-002
 -0.162780728565841       0.227003295617401      -0.109199705145020     
 -0.504243908516416      -0.185195489905940       0.180820234483212     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.40509163353747       -3.99185801831190       -18.8995353874809     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.61263637105592       -2.56291633970771        5.71266888930232     
**************************************************
     Configuration num.     75
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.672774282196153E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90598639070939      -2.770208655728274E-002 -3.641798302703359E-002
  3.834098762587207E-002   7.89457652496478       7.616255511629029E-002
 -1.604375244775536E-002 -1.648156780452078E-002   7.89662114036128     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.323534388503742       0.126467421526690       0.341962808877506     
   4.30328257410678       5.683179431930091E-002  0.375643900915131     
  0.389286603127225        3.96757050103702       0.355269708388670     
  0.126802513438515        7.62388038197185        4.39772892813156     
   4.28432706474495        4.05699356543926       0.339564968483145     
   3.93011030145977        7.65938203536082        4.39870367185462     
  2.906316060990329E-002   3.82927531308832        4.34431204883498     
   4.03662562730455        3.65810464650582        4.32206558148589     
   2.16709931202356        1.87639415404230        2.29471642887831     
   6.11974329053768        1.85594756968617        2.31088657479552     
   2.15995551717343        5.84453854309982        2.39468792988790     
   6.11956933300717        5.84006829169395        2.38859319873386     
   2.18514547124431        1.86453980728987        6.25794550228215     
   6.12737132089737        1.79122613805343        6.23966991991745     
   2.18989989947828        5.79865253592146        6.35838731886276     
   6.12025231767854        5.76993699537937        6.29754462564430     
   2.34514659513609        1.35262901955456       0.290875994201068     
   1.93491749711208        7.81472507669571        2.75556642402805     
  0.204474013596706        2.17180606219931        2.04987450692745     
   5.73733974699854        2.11691077762740       0.357323393227111     
   6.38722301007431        7.84616941867404        2.08070240641848     
   4.13536858218152        1.58446398115676        2.60592944527284     
   1.81125360151878        6.05032299750421       0.413859090170739     
   2.42390443497003        3.79315850986038        1.99979290149445     
  0.224415831077379        5.56705364306275        2.69194757544027     
   6.38464071200919        5.53466009966788       0.373548769135957     
   5.84134486040983        3.83919321124640        2.63070659948878     
   4.08643953534604        6.12152408140908        2.00789444749585     
   1.91439361012882        2.29501043451972        4.39954685959876     
   2.00895774451849        7.82205603709529        6.01474577852060     
  0.234582156742852        2.15564453260210        6.68697624813730     
   6.49497754243310        1.63935027606032        4.28006023928098     
   6.40889160765101        7.80121220763203        6.55105161418954     
   4.07361153376167        1.57329651521331        5.93288376894078     
   2.46091436126085        5.56934393080719        4.30844637095580     
   2.51531805277342        3.80209806024961        6.67094162480066     
  0.180212703894211        5.54833155416126        6.06200244691696     
   5.88169467023345        6.08285091848005        4.35105147473230     
   5.86428041649995        3.76757636882915        6.02326530996762     
   4.22980699737927        6.06533808528539        6.59255249777693     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.984964654512     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.602310296963303      -0.586883283830848       0.118945074741056     
  0.214986744331525      -0.444387732953725      -0.303054449593538     
 -0.334354981631826       0.314397629730486       0.439157310557264     
 -0.320462891525726       0.262214105224028      -0.108698218261355     
  0.366745900804609      -3.554183539977859E-003  0.591530428470820     
  0.549652127108829      -3.964898785348275E-002 -0.306483329105557     
 -9.030529253426994E-002 -0.660906057487184      -0.126648723932831     
  0.122094994356843       5.718255158803496E-002 -0.161127995162703     
 -2.130877316947458E-002  9.699030467800911E-002  0.448054775315821     
  6.170016638117889E-002  0.520990242676655       0.209809771171253     
  8.777390827754478E-002 -0.376324232075947      -0.670211100535355     
 -7.640047434067473E-002 -0.198035812514467      -0.551742773079074     
 -0.290734678265445      -1.903004792330658E-003  0.396055840466042     
 -0.117517282149090       0.823628088800254       8.478031572769906E-002
  0.103145316367717       0.160107947679322      -0.183508933178834     
  0.242982801001907       0.293678345091313       0.260952022992703     
  0.361252961893482       0.655549723366857      -0.132757647589183     
 -0.206633414879289       0.136939620170640       3.245865128160191E-002
 -0.119773006792017      -0.139568023475031      -0.175362029435851     
  0.119951687014259      -0.235593251697150      -4.344575443649201E-002
  0.227826903427695      -0.368075213354231       5.299229078871799E-002
 -0.140806707730638       2.551037375937502E-004  0.229681784197271     
  2.914340907309105E-002  0.156153789153113       0.336394942422135     
  0.154773402659176       0.324540417392830       9.015920156988828E-004
 -4.836092684669723E-002  0.282704848300636       8.620769593205017E-002
 -9.242538730092725E-004 -0.181262690908712      -0.154066358754176     
  1.414203477154678E-002 -0.162659956946313       0.112214254316638     
  0.222674487332353      -0.166678305997938       0.371628178709509     
  3.229194191369333E-003 -2.951535910023600E-002 -2.187044594410807E-004
 -0.586047754907309      -0.319050390848634      -0.266717406618712     
  0.144028231545068      -0.262203538647743      -0.398622781144958     
  8.848979694657100E-002 -4.207093473771659E-002 -0.113466785650689     
  0.220127679730334      -0.134127779546534       0.196034173568310     
  0.306441665838181       0.183489603074633       2.928790174567223E-002
  0.280264233583197      -0.194782668677516       0.241488969241961     
 -0.364705865771703      -6.733313576541054E-002 -0.260218989880260     
 -0.117414164319560       8.906721343953888E-002 -0.221248047209713     
  2.819189175120566E-002  0.210102444722372       8.780631785855864E-002
 -5.328074641043146E-002  2.637447191487678E-002 -0.224231136520657     
 -0.444597222463839       6.120730698347807E-003  7.451278711182541E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.32443297567645       -1.13862886298267       -17.3361872353057     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.72653214362144       -2.57514242262269        5.79866982105259     
**************************************************
     Configuration num.     76
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.672774282196153E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97780950667640       4.503701292163711E-002  1.408873172257566E-002
  3.851302449813498E-002   7.92189381299644       5.695235054527688E-002
 -1.570333418216305E-002 -1.613185991981285E-002   7.72906968498807     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.260339524536923       0.112068892775744       0.395327630133115     
   4.33475607478444       6.269860021210669E-002  0.352744749689297     
  0.395381558175102        4.07050763517320       0.436878725735815     
  0.155791824015489        7.67434467773638        4.28903643597079     
   4.24551346842061        4.14490680905349       0.407165360349552     
   4.09622767832299        7.83917783369431        4.35010280189280     
   7.96476367886500        3.82906993663093        4.36539388898891     
   3.99246186289100        3.82109174853159        4.28234569571391     
   2.13333893703800        1.94655060498256        2.31638905926538     
   6.10423369417687        1.97525866573101        2.36684132122004     
   2.21087105833927        5.88143940715178        2.37537625831519     
   6.13906917578227        5.94259682347729        2.32832424250257     
   2.21370452373418        1.89392999917462        6.20417206738300     
   6.16092934630661        1.95436950245142        6.21226413621728     
   2.19143412964813        5.86674833435929        6.26011861616200     
   6.16175263086547        5.85655702703913        6.25149538791575     
   2.39971743714747        1.58007296196594       0.464256881879063     
   1.87325110346903       3.011389635004572E-002   2.67750191973995     
  0.226714295986862        2.25881214940754        2.07535844344149     
   5.69715573247915        2.16266601629871       0.409283382739029     
   6.51026360463850        7.94849595338334        2.12330333795183     
   4.04030048444892        1.62882135865092        2.70758353329072     
   1.88116894063747        6.13077021928603       0.480209023694231     
   2.45833333320095        3.83075680875018        2.03239726233007     
  0.199867337629633        5.66248684688590        2.64032037298522     
   6.35642809543997        5.55931011643729       0.502965302118884     
   5.89252621154163        3.95342077074962        2.64560214439979     
   4.23505319969019        6.16292841025606        2.05040449953077     
   1.98757956068481        2.44863094067719        4.25409101227822     
   1.98153808317636        7.79050000287496        5.89411144261940     
  0.225276277363221        2.11652792743355        6.51232255939593     
   6.48875470896528        1.68746697372732        4.32796223298790     
   6.49079796560071        7.83829149364767        6.56852066262393     
   4.16672480862662        1.65714107803363        5.87916959252702     
   2.49924467581711        5.62432333110954        4.34609035039577     
   2.38126091061229        3.92638501464526        6.53224246620880     
  0.179656537836304        5.58642419673754        6.05956401900858     
   5.92829530696991        6.23440792116777        4.25522766429519     
   5.82103103797799        3.87696716077803        5.90635419478766     
   4.18670861382434        6.11968292636491        6.58786512633531     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.799997793089     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.248011678976690       6.129462923553360E-002  7.883543657639949E-002
 -5.292187741547844E-002  0.365147285168841       0.428751448682332     
 -0.183166953244062      -0.320092334471178       0.232667508410566     
 -0.659354160581658      -6.871602421267914E-002  0.151713846834399     
  0.355516624398104      -0.561158954550591       0.208632316193032     
 -0.239304473642054      -0.658508832134154      -0.383957519787831     
  4.390578710070791E-002  4.946405292078012E-002 -0.593827179564851     
  0.457006707925449      -0.355542752245914      -0.242992297435524     
  0.361576089394137      -2.329641116239152E-002  0.795153622424311     
  0.202316410760219       0.178429503033909      -3.662949677565388E-003
 -0.128495598699948       0.304395546806675       0.441128005436672     
  0.731662750939215      -0.236936931445718        1.09459035348858     
 -0.543880130315142       0.231310735739236       3.801666899232577E-002
 -7.840164162747890E-002 -0.414493029705310       0.343357180714316     
 -9.723506326136194E-002  0.141535746716470      -0.104181195502530     
  0.136303040099569       0.407340366288031      -0.147624732706688     
  0.109230626591469      -0.339075386767916      -0.189246160583271     
  7.091074990964582E-003 -0.132210644767893      -0.115200849702391     
 -8.678683044880185E-002 -0.214764631100462      -0.105178691137078     
  0.305683688966946       3.357849309790940E-002 -0.128033710603447     
 -0.324117389245838      -0.141709195297163      -0.228481541192034     
  0.465011584054328       0.324554896747493      -0.377373895602479     
 -4.334366954404788E-002  0.151246082358732      -0.505826791024646     
  7.948612269972141E-002  0.640769036411952      -0.205791550532626     
 -0.271753073933195      -0.223949945654492       0.112566888080577     
  0.373574080410118      -9.636036058671245E-002 -0.450958986523064     
 -9.304963465477273E-002 -0.413345545857124       0.114571773772964     
 -0.548090536123737       5.917220943654238E-002  0.141951011765235     
 -0.515972403793843      -0.580986085126523      -0.232260529476542     
  4.615456907015312E-002  0.298528099674215       0.309287999570556     
 -0.350241323849159       0.246506296984636       2.891065296572418E-002
  0.252988935778759       3.258608235673868E-002 -0.323526864084279     
 -0.394610839817659       0.423122702587757      -2.092686314702996E-002
 -0.243353304062365       4.484412600664753E-002  0.337146161331641     
 -3.138846413823695E-002  0.271201693226618      -0.384223277453136     
  0.245746727904098       0.177491937668773       0.162059126274407     
 -0.211917362173628      -0.102964860371888      -0.430793019796258     
  0.160748402268031       7.758775040389133E-002  0.116554168598732     
  0.493836393108143       0.284056770874380       0.237510464193329     
  4.401389307151030E-002  4.536143513894892E-002 -0.283945329648660     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.847597977873392        4.75222399494948        19.2009904591119     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.386297524352562       -6.45075900718700       -1.31689552636337     
**************************************************
     Configuration num.     77
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.654791300508349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86843025740488       0.124743584828939       9.396397599561729E-002
  3.882219059306078E-002   7.96180817220607       2.934339012741587E-004
 -1.592282110023324E-002 -1.635733638076859E-002   7.83709958900940     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.296278172622753       0.138943350397902       0.465566078617069     
   4.26888244378124       0.191313894305767       0.490341400056764     
  0.386845233834506        4.08579940840881       0.416272339176020     
  4.432344606999316E-002   7.78792308665494        4.39404868151746     
   4.24068941973957        4.21552305214177       0.503557127378115     
   3.86835756309381        7.84808244159621        4.39901346454167     
   7.76331881748501        3.94370657333246        4.45850171024196     
   3.93914078064825        3.75214170373808        4.43709836383328     
   2.07674265746690        1.99270277007639        2.42768383817632     
   6.00627055746498        1.99986171776457        2.50984474533339     
   2.18142786137666        5.99519816447177        2.48263443228513     
   6.12481929578410        6.00890553625441        2.47842006660925     
   2.08676547615875        1.93523170345019        6.37956835851712     
   6.08586115028965        1.98216124993588        6.40846097020399     
   2.09667754885116        5.91212191655973        6.34214744930210     
   6.11278426422515        5.99865333448732        6.39445930006792     
   2.36616628126470        1.57523955447456       0.389115889929132     
   1.77410161776087        7.77883616540631        2.76496305801217     
  0.164637422625075        2.24641016024594        2.14217310237649     
   5.71197974126400        2.25694921430066       0.508573029535834     
   6.39457767962109        8.04205154450080        2.24488997397231     
   4.03738747524739        1.71477557636407        2.76170824526727     
   1.84378935475683        6.21107233461608       0.456949006410666     
   2.41770511970103        4.08556878857485        2.06810867231986     
  0.196020771629280        5.57580838531382        2.69747152191657     
   6.34701500808086        5.78861876106618       0.542087007709072     
   5.68008667821713        3.98437794117397        2.72863449308813     
   4.03747098527350        6.36127143050417        2.25646474487122     
   1.85545491076850        2.28687865896746        4.49563118106388     
   1.81557130259759        7.82398549333237        5.97931014849559     
  0.142438554656289        2.18707695572842        6.57416424021363     
   6.36196338054646        1.90325595878937        4.37778699987562     
   6.38820922895113       0.119797218293132        6.70257814970972     
   4.03387235971340        1.67112210127125        6.09581552985368     
   2.48664583327858        5.66184456084315        4.45955593184512     
   2.34904121519990        3.97007980265859        6.76672973638609     
  0.193900052011435        5.58366936223524        5.99061450122779     
   5.81782236331490        6.28825069202628        4.48793083144398     
   5.81454798550447        4.02125938148945        6.12628180259129     
   4.14239914751001        6.22161247809698        6.74938401699388     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.711338288631     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.230699227000194      -0.231293080964111       0.145319244330224     
  0.241347440541508      -0.631885997529139      -1.785160487433084E-002
 -0.197721351848988       3.105902132404486E-002  0.544034980131346     
 -0.481655878935077      -0.269072308559666      -0.184416267464872     
  0.159885538216439       0.172573809950177       6.139060589520496E-002
  0.345843155066177      -0.426380345127853       0.204405380948710     
  0.392337038734298      -0.128139079374993      -0.302111794953745     
  0.272621654903044       0.169353647546401       4.548376630772672E-002
  0.205696974211481       0.182970563514900       0.135487552670091     
  0.312775550798616       0.627858215057848      -0.858860583825339     
 -0.805146821150596       -1.45121618833578      -0.591366131590195     
 -0.562853375521403       0.172984441826903       0.405162371578318     
  0.101695938267272       0.169493940093319      -0.575078763357947     
 -0.611869037010524       0.996230035907755      -0.105449025559132     
  0.740873258173927       9.020204983525935E-002  0.404838103087716     
 -0.649158846636096       0.132516702320547       0.267557812927405     
 -0.410523959310146      -3.096792181119720E-002  0.783157772142673     
  0.232809477235593        1.44167026711553       7.330802642319580E-002
 -8.434479099244925E-002 -4.517238968688085E-002 -0.321630802689508     
 -8.385044501577756E-002 -0.111477033676439       0.507269237212828     
 -0.110946514979867       0.150019099044081      -1.121555933777461E-002
 -0.224608597085524      -0.210076022204750       1.195486565084064E-002
 -0.393460102708630       0.219249349329163      -0.204152587080155     
  0.109275721073946      -0.502673047341498       0.359554509320100     
 -0.113629908362220       6.444418753573661E-002  7.997405436258689E-002
  0.128115349761089      -0.282259750470222      -0.443852946842545     
  0.168778320284948       1.540010219895027E-002  9.129362862847079E-002
  0.933189145850275       0.116951589982444      -0.355896975368497     
  9.012717441687512E-002  0.118661257193479      -0.621310634776408     
  0.274686278217971       0.200461656117078       0.268477748056834     
  0.449880085956547       3.476917031165300E-002  0.438206565825806     
 -1.841266805107293E-002 -0.484713154685522       0.700743020958578     
 -0.138174083686030      -0.710620108280854      -0.165877704926071     
  0.139906975890006       3.457961473197470E-002 -0.180395539191751     
  0.165401515086374      -7.875436999792566E-002 -0.158318614677602     
  0.209210661885454       0.183070504704782      -0.362843216490097     
 -0.500814609964220       0.234163876729227       0.327075603438280     
  0.232749396238036       0.398800955201714      -0.204034692333863     
 -0.166617029283353      -0.624048446836589      -3.359748356470952E-003
 -6.618918305516815E-002  0.238372727111917      -0.209631291853142     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.1273051526488      -0.171254735736809      -0.512439448771773     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.76348005739088        3.19695256889144       -8.98705929563757     
**************************************************
     Configuration num.     78
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.654791300508349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86372298006361       0.133208411558449       8.592093108778197E-002
  3.882935013228616E-002   7.96342617445175       6.545655461506240E-004
 -1.591656258331878E-002 -1.635090707620641E-002   7.83401919138223     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.294804700953049       0.134998643584427       0.462434021970681     
   4.27244075149817       0.193743057636894       0.483128338556074     
  0.385769367478411        4.08841460426943       0.418035498807892     
  4.533036683345459E-002   7.78623312227523        4.39021325621017     
   4.23679916046899        4.22754822832610       0.501272993724823     
   3.86630438750541        7.85796417042056        4.40004769855907     
   7.76093429134088        3.94987342464747        4.45328257934399     
   3.93928852663417        3.75968359263305        4.43323699506748     
   2.06108395865312        2.00022657558452        2.42395098129633     
   6.01296140007724        2.00412454096020        2.50448640650485     
   2.17249855750333        5.98928887402033        2.46250318117362     
   6.11535258861239        6.02254805250880        2.47537306160592     
   2.07332025038703        1.92417550836065        6.37738942074694     
   6.08836033351573        1.99314445031713        6.39098949642103     
   2.08440706171954        5.91519747138934        6.33934647567389     
   6.11202250906656        6.00636172778224        6.39422888046261     
   2.36326559590296        1.58108780830197       0.396532918262611     
   1.76209158970280        7.77768737146495        2.76274928900119     
  0.170624579734994        2.23588612140515        2.12484245900847     
   5.69302673872440        2.27115233006439       0.501952172570399     
   6.39886500291816        8.03299846384328        2.25399682195283     
   4.02246101644676        1.72840617847322        2.76877286468087     
   1.84263503833288        6.23011583471869       0.451043376343584     
   2.41867793200808        4.08969869483150        2.05569036163195     
  0.193471062385779        5.58037994345542        2.70401280337407     
   6.31881739237402        5.77789084819839       0.556074839520076     
   5.67610398469296        4.01693798726378        2.73876125609249     
   4.02825950878656        6.37978529598169        2.26267046115259     
   1.85075300689807        2.29066250853874        4.50180070759492     
   1.81310120218338        7.83402102740254        5.97771523307133     
  0.151538479634962        2.18985143423837        6.58561707395761     
   6.35148370716896        1.90991568356272        4.38516206803776     
   6.39046924950552       0.125386028557579        6.68722855679116     
   4.04549643665953        1.67317926072337        6.08551097395902     
   2.48235787320533        5.67007832959330        4.47360521580857     
   2.32822407860176        3.96356294252265        6.74942560182366     
  0.212665309533198        5.59002585769097        5.99575389766124     
   5.80497623697453        6.29203553948091        4.48550385408294     
   5.79646552822016        4.00305604181130        6.12717715475624     
   4.13998167094616        6.22566455061089        6.72295681057821     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.713047034973     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.183472361196368      -0.133118440290805       0.192725639018463     
  0.140214704348112      -0.518137241716554      -6.805167362786337E-003
 -0.200876072653723      -3.911413699103965E-002  0.493215849229541     
 -0.510193536929258      -0.311148613669763      -0.199939026437302     
  0.175007740014698       6.081273457927004E-002 -3.139921022140495E-002
  0.297234881397601      -0.469018583439736       0.138716130188606     
  0.336388286315403      -4.023673022294083E-002 -0.259317633765406     
  0.234549167969148       0.150244651832618       0.116770983323449     
  0.529627781919027       5.182689633178456E-002  0.184105793532174     
  5.538529142295083E-002  0.672095461088213      -0.802250300236302     
 -0.720889800319704       -1.09331794754704      -0.258067740256912     
 -0.584119565007825       0.104361409556560       0.583730196379696     
  0.399810402123437       0.281341500643300      -0.513243461920477     
 -0.752574610106242       0.927228633617837       8.528703068599289E-002
   1.01254912564445       8.293510773570836E-002  0.342891223093254     
 -0.720680018097580       8.313233824626204E-002  0.155336350187924     
 -0.366562629371984      -8.497641980215635E-002  0.670359649874984     
  0.238772439997438        1.40942868126483       4.081311520004365E-002
 -0.191822951291163       4.031020522125125E-002 -0.228314558218655     
  3.740505406688018E-002 -0.224784286509483       0.417742960958400     
 -0.152240800792702       0.157480020079313      -0.102296717580993     
 -0.203914674428485      -0.212716921988288      -4.610289463068967E-002
 -0.369296001698037       8.303794427511224E-002 -0.291750805647197     
  8.017685272208501E-003 -0.512568092200083       0.375508501373086     
 -0.110903348192780      -2.285737578471375E-002  3.774486314335231E-002
  0.214768548514934      -0.191993594946130      -0.527320367133153     
  0.238051918176230      -6.363662904195057E-002  2.165280587003289E-002
  0.920463034995994       6.783980139718132E-002 -0.433080391187167     
  3.605122853440817E-003  9.805535286503439E-002 -0.755752914865446     
  0.272273905286929       0.208993829707468       0.323069547003711     
  0.235790615441024       2.045227888663739E-002  0.409557695627856     
  0.123533289893181      -0.464226469426040       0.612421362178303     
 -0.138048477200846      -0.595958079315150      -8.146113988632049E-002
 -6.278617243340411E-002  1.348686108601561E-002 -0.107649473290640     
  0.143124239737988      -0.128597157065494      -0.277760425527409     
  0.291728368800612       0.265365913199860      -0.228170185678482     
 -0.805033454889508       0.151210971590933       0.319160198825193     
  0.348477424781953       0.378368549648848      -0.314461981854835     
  1.226502155009417E-002 -0.455817461808734      -2.847878286242526E-002
 -0.177446729540169       0.251049941726286      -5.004788381881035E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.4952400581542      -0.539473917328264        1.54755890053664     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.31518710186846        3.18001903688443       -8.03755839741873     
**************************************************
     Configuration num.     79
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.654791300508349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88828739278034       0.212832957674563      -6.291930051269295E-002
  3.891797573426133E-002   7.98654916297604       1.258850634969992E-002
 -1.590098258445420E-002 -1.633490191730672E-002   7.82635082648141     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.259628508942199       9.611256671008055E-002  0.459498518329034     
   4.31221393062817       0.176827989126174       0.460599988165734     
  0.330443430461824        4.07821399328353       0.528991571945286     
   7.90576481307289        7.90459432091755        4.29169179542848     
   4.23760073735988        4.31511496676474       0.463024727524578     
   3.89361390261777        7.90230456501279        4.40745096514706     
   7.84845366391971        4.02646040776224        4.39302102109843     
   3.91480029393342        3.83442802644926        4.37358760983505     
   2.17212991736012        1.97274475604851        2.42805464242438     
   6.04734640921178        2.14883399964525        2.44850417512790     
   2.15156090043851        5.97613572481549        2.45257000219617     
   6.06751258355069        6.06125851258938        2.35930548987851     
   2.10861447062498        2.04331226360036        6.33830892618181     
   6.00173124173261        2.13120011648972        6.28642837897696     
   2.12253615155720        5.98561200440133        6.30837850675802     
   6.08717553424341        6.09415507320639        6.30781751183688     
   2.37927220766318        1.60348969717194       0.385895597036742     
   1.85926814475389        7.94653116352939        2.68984554125937     
  9.898200478101138E-002   2.18930346754248        2.06316216126366     
   5.62831782564375        2.47460644370323       0.574651402447251     
   6.30298446683747       0.239453457642866        2.05791801702575     
   4.12944182701649        1.72226123156326        2.76699876537284     
   1.72977362639625        6.11236960568695       0.535549155968240     
   2.38217080807059        3.95548632565291        2.16846644536347     
  0.120053423907503        5.71377677702473        2.82764628094889     
   6.31385943725923        5.76158773810730       0.404298673659641     
   5.78511500432673        4.02450752145094        2.73952843263133     
   4.14813861482220        6.24820198865797        2.13720146901388     
   1.95511939501118        2.29554609656815        4.45731801969754     
   1.78564801693172        7.87584935260529        6.05220609073992     
  0.196837908988615        2.26538543994693        6.66557436151215     
   6.47811658182935        1.95672354502066        4.34625127768695     
   6.32275698832564        8.05179668079680        6.71969933557584     
   4.08280807615993        1.76699398008332        5.99191308178543     
   2.43883606025932        5.77928040409599        4.35797842299420     
   2.42052513641719        4.08571167456149        6.51872256415850     
  0.110894500470406        5.66901485389460        6.02499041728145     
   5.82540174578233        6.53042257423368        4.36182882104404     
   5.78405411869123        4.11844279979257        6.01936429769271     
   4.08362195075004        6.39949910146161        6.61778890896424     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.882813296899     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.304201603828241       0.492189033795445       0.136845010696228     
  1.828578824097506E-002  0.445453858320631       4.762002469730514E-002
  2.972893072994488E-002 -0.471786521333079      -0.155141376769942     
  0.103506705190554       0.340917541231278       0.136252083320427     
 -0.425509310423069      -0.183247476668957      -0.178900809301384     
 -0.155635512501863       1.997928324931976E-002  6.297545774796776E-002
  0.182067746840723      -0.210699403655610      -0.168390203020744     
  0.213955008957919       5.498781443899015E-002 -2.619739350007922E-002
 -0.748029811291076      -0.181507094286835      -0.341127460032137     
  0.251586875176271      -0.526166502502312      -0.663249041117048     
 -0.404596611024025      -9.728994393819787E-003 -0.237777361301590     
  0.251642631560248       0.508265910360043       0.859533661706425     
  0.138249234694940      -0.723936681386260       0.414251605751552     
  0.555762922635697      -0.221176760625017       0.624212112039239     
 -0.227127763094625       0.195447648592128       0.321512038862758     
 -0.550085581513750       0.256416678011100      -0.272076291798390     
 -9.408865805632480E-003  0.210765187380828       0.210346508994505     
  0.240026512035017       5.150659691692063E-002  0.121388188029261     
  0.363731264392540       0.222819736416727       0.353885039961263     
  0.174033843382790      -0.544414063265335      -0.385904593845702     
  8.957850644914299E-002 -0.308257457521249       2.394994240315536E-002
 -7.217603916064633E-002  0.188998187569959       8.284899549416179E-002
  0.219300797317894       0.105441596159308      -0.220619271721299     
  0.105301826676552       0.291309633437434      -4.415538974267203E-002
 -0.208144838873035      -0.403147351878045      -0.352991656470122     
  1.193567658965169E-002 -0.129529305601243       0.352871731462620     
  4.211096781614517E-002  0.386301047114509       0.210621390606653     
 -0.170092540970623       0.193753025431240      -0.299025104140920     
 -0.499207642170651       0.195293242669067      -0.501033870790598     
  8.408191402301966E-002  0.191610506621924      -5.605892783209738E-002
 -0.309816712193994       8.339007634015087E-002  3.398198667519405E-002
  9.427162037899794E-003 -0.339909529944268      -0.595516688787730     
  4.679549906068737E-002  0.573685485627095      -0.308284577503574     
 -0.366246587588694       2.294548566706350E-002  0.155548628523120     
  0.267265788300222      -7.465107463357211E-002 -9.309080199252801E-002
  8.842674041824226E-002 -0.181023414945314       0.487547721855719     
  3.643781452193100E-002 -0.170479235533750       0.125807302506360     
  9.609824681284838E-002 -0.263544243151187       9.202418445938655E-002
 -7.422344328929981E-002  0.229290228975904      -9.231612892582647E-002
  0.281039689443787      -0.304094510466028       9.698247583613161E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.47576871723576       -2.13074861890628       -3.54671364017387     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.6575210832177        3.08489799858605        6.56116629285421     
**************************************************
     Configuration num.     80
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.654791300508349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89451000552034       0.211400173156233      -6.862505768608426E-002
  3.892168664283201E-002   7.98886054755918       1.632806678985318E-002
 -1.590586709909904E-002 -1.633991972467415E-002   7.82875494993822     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.260750106092835       0.101021421863926       0.460715406606634     
   4.31216399136455       0.176728424405230       0.467279845429852     
  0.327124120246667        4.07388704292977       0.539660095648885     
   7.90950186409232        7.90234205548540        4.29344745303463     
   4.23646721363328        4.30956438666473       0.463448158232228     
   3.89815793723929        7.90635962805126        4.41020263479196     
   7.85784049505379        4.02533987581129        4.39577784615223     
   3.91367681818184        3.83440780094092        4.37134046891968     
   2.17314744137005        1.97590324403155        2.43442991611343     
   6.05028115312439        2.13972745486138        2.45062836222442     
   2.16504886609678        5.96992358586357        2.45171883124753     
   6.08340916857586        6.05645325074158        2.35578611321555     
   2.11413217875496        2.03508327310960        6.34511940359202     
   6.01336919599581        2.13901233607600        6.27803516160138     
   2.11331578166307        5.98716773667996        6.32288624629299     
   6.09929013805175        6.09525565242814        6.30230400162719     
   2.37846497796149        1.61946817267742       0.349837581490134     
   1.85838842759343        7.93701301811681        2.69706079858937     
  8.689578881767933E-002   2.18441240106543        2.05451852277933     
   5.64560300052371        2.46992040409959       0.585747254826573     
   6.30488344338331       0.251391703325404        2.06623345496203     
   4.13290201326355        1.71200359536188        2.75786564250801     
   1.72410331241976        6.12920270159771       0.522723750332022     
   2.38051792150128        3.97689373716445        2.17565291613901     
  0.139233537021596        5.71734130624633        2.84929648943586     
   6.32429366123004        5.75466808258828       0.408181277685993     
   5.80035535200301        4.01854507078525        2.73350437222743     
   4.14657344438056        6.26861529577144        2.13952385834060     
   1.96404021579547        2.30097311330459        4.47254422946937     
   1.78452519489679        7.87983865904924        6.06997592321928     
  0.186324504533232        2.27611629003915        6.67876359791622     
   6.48169618166161        1.93592584228281        4.33304805967041     
   6.33970338532765        8.06041451906464        6.72065090111420     
   4.07182344893605        1.76770636450420        6.01404975367401     
   2.44452724827478        5.76183625082747        4.37839872745578     
   2.40218176488540        4.09373597180473        6.52986774981349     
  0.117390549362045        5.67064701724595        6.02022727409044     
   5.84308373792809        6.51429282355776        4.34380301998383     
   5.80311385975237        4.12000128442176        6.01714738196460     
   4.06399336951472        6.39909404366661        6.62859448374078     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.844156916981     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.235648354275818       0.527268130689027       0.154038724512213     
  6.825394757885121E-002  0.473334480845638      -6.210742616150938E-002
  2.619486538520608E-002 -0.471418709318154      -0.220620532465863     
  0.153660238739110       0.306961391516793       9.999110992995441E-002
 -0.305874960411834      -0.183574022489306      -0.196398785937468     
 -0.121723409857708      -0.107570017475930       0.113044090116950     
  0.192556897783781      -0.191596817535871      -0.171202529166046     
  0.276523206431802       0.103959504977062       5.435532195096966E-002
 -0.803830117717021      -0.238372423566907      -0.401851454549047     
  0.313181604819714      -0.428032263835831      -0.770781313413612     
 -0.551624568492445       0.173608631351594      -0.137654910310694     
  0.184765899195733       0.538164188156338       0.899654355107580     
 -5.160117051197943E-002 -0.545773615420443       0.268016970493358     
  0.474848720921445      -0.337593526716232       0.711662195362320     
 -0.167055874981255       0.214953377399692       0.244481953317255     
 -0.614690212155489       0.262890029235796      -0.185781899270496     
  4.614661686018610E-002  0.125041025234600       0.615134794390659     
  0.307090187282806       6.798079870161876E-002  0.110633135615652     
  0.503363859120780       0.230290275606640       0.445313741121256     
  5.423173845694725E-004 -0.444656678816174      -0.481107591897494     
  0.125863275779422      -0.483310760600243      -5.488496422125837E-002
 -9.087534667699178E-002  0.248684187600911       0.131650029590361     
  0.242571911037047       9.896546772472304E-003 -0.144725129079931     
  0.180581265597141       0.191725420472736      -7.539888554839577E-002
 -0.320630087930986      -0.437487377407236      -0.484181626153170     
 -5.307647833062443E-002 -7.120264342831813E-002  0.335493563338485     
 -6.853945503624660E-002  0.380055791748316       0.294509942728654     
 -5.333464705298591E-002  5.684600268484662E-002 -0.306705850328933     
 -0.519248799184537       0.167411097739742      -0.504150893497955     
  6.738596028426076E-002  0.213241348223148      -0.160926128755532     
 -0.194869099998594       2.764728715183066E-002 -6.639478331449139E-002
 -2.049052245472747E-002 -0.223501510161239      -0.458883322304767     
 -7.495114217483320E-002  0.488814308206224      -0.351121248799244     
 -0.118325194288993       3.172308792847669E-002  2.204215314831924E-002
  0.303299609959427       5.623290991093544E-002 -0.137586268376529     
  0.177914681657258      -0.308639562489934       0.513771344963176     
  5.863458864380079E-002 -0.131445832605122       0.171392754164471     
 -6.410835258817102E-002 -0.158530424246415       0.200925838273818     
 -0.185276367445678       0.162777985211104      -0.116971823561101     
  0.446805505691295      -0.294234480172386       7.992779198804498E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.495732476087154       -3.82262230220578       -3.58133545317367     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.0214830917463        2.60576707832000        7.27837087420466     
**************************************************
     Configuration num.     81
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.654791300508349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90152994730137       0.209275692116908      -7.501607846884492E-002
  3.892452811206864E-002   7.99120161527854       2.056931150910535E-002
 -1.591116379269164E-002 -1.634536095887287E-002   7.83136194494869     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.262535419920700       0.106622534022233       0.462539464478662     
   4.31301618914532       0.177503416179052       0.473215078035352     
  0.323435524447083        4.06852847516669       0.551295910235711     
   7.91437614928078        7.90019658808621        4.29566228888232     
   4.23525254168108        4.30342670873836       0.463342447701482     
   3.90245228239674        7.91077723190397        4.41356109272766     
   7.86778977094557        4.02371010349252        4.39858616982387     
   3.91337797676835        3.83451862060956        4.36975032289804     
   2.17159613496931        1.97743417733321        2.44038958132746     
   6.05396550495660        2.12895519133830        2.44848485216230     
   2.17725746136528        5.96403944479907        2.45080205998768     
   6.10085581698575        6.05311818701462        2.35653308317328     
   2.12026508079068        2.02521618349294        6.35279792150453     
   6.02868581561957        2.14496129588647        6.27229387658963     
   2.10199462947496        5.98938869315002        6.33955378365262     
   6.10984129491996        6.09743771937737        6.29675746443290     
   2.37783731112911        1.63699341808849       0.322307812657859     
   1.86128800317778        7.92874170883774        2.70593206647267     
  8.104099318213201E-002   2.18092190659768        2.05127259057151     
   5.66275091109503        2.45722007371759       0.588367973454425     
   6.30982407667482       0.257560284545107        2.07205311398758     
   4.13529123419691        1.70428439910925        2.75030436303991     
   1.72391673427436        6.14389782489552       0.508113287907763     
   2.38224622302568        4.00019392269802        2.17907346974633     
  0.154525324471886        5.71523311884181        2.86343273623199     
   6.33221563100784        5.74547483693882       0.415342946699735     
   5.81384202911197        4.01644574879801        2.73078769754474     
   4.14458482699030        6.29064127896165        2.13731541062020     
   1.96415692897709        2.30707663841952        4.47968004395262     
   1.78300369000011        7.88531632665315        6.08764251926638     
  0.171810950494575        2.28359709792637        6.68990046146885     
   6.48576178665090        1.91068537749275        4.31289589101152     
   6.35722323853383        8.07648258780679        6.71676080816863     
   4.05771224579760        1.76834811666777        6.03761313941340     
   2.45526824945759        5.74464449057930        4.39530982793018     
   2.38706489089745        4.09772201114762        6.54874419612254     
  0.125966129943104        5.67013167231747        6.02021215163156     
   5.85976222453749        6.49816630755403        4.32957032088575     
   5.81938865254975        4.12549978593208        6.01068471391885     
   4.04900665571279        6.39290117430569        6.64066566425867     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.810533921089     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.163481773280340       0.545415189852818       0.156411250063286     
  0.107276890444636       0.471137516487765      -0.169810184435456     
  2.382268051606055E-002 -0.436653494431568      -0.290554506669653     
  0.197499901364439       0.281534647504706       6.838568763598667E-002
 -0.188306099694895      -0.173209666516679      -0.220810566801622     
 -8.404225505210605E-002 -0.218031664979202       0.153399784041134     
  0.170074410908705      -0.198854097020901      -0.181790601100972     
  0.342425739750333       0.123000923936022       0.133258272745627     
 -0.815945992536177      -0.252054761684375      -0.426916442401754     
  0.358569481212484      -0.266046569650279      -0.827544990996272     
 -0.653225601470270       0.359434021482344      -5.925373483438133E-002
  6.639230552786372E-002  0.532199841820552       0.876708233330022     
 -0.268622185643239      -0.322852492560427      -3.028355513210399E-003
  0.357126432984292      -0.413324090654874       0.732882139668495     
 -2.900870342259369E-002  0.161715325007931       0.141262594893547     
 -0.648377786029671       0.246765943226770      -6.981338134619873E-002
  8.075279394248627E-002  1.325588772610257E-002   1.05986952994156     
  0.328544380855779       6.884891210562806E-002  9.896009227770419E-002
  0.596286231420341       0.223893347386610       0.491254670577006     
 -0.154130507386597      -0.317577110132297      -0.523844408374878     
  0.159048843919597      -0.645216894045063      -0.136472480388830     
 -0.114789048095200       0.289931466522934       0.156894212467890     
  0.212365276267014      -4.493654119744778E-002 -9.839341561454638E-002
  0.236817448372753       3.259928262403908E-002 -0.100583673715788     
 -0.378083526776292      -0.422323646334136      -0.569220185824124     
 -8.431878722994078E-002  2.789118885322241E-003  0.290179878171242     
 -0.153009926235518       0.303625834603300       0.327117377353246     
  8.032337580133377E-002 -6.395940245338821E-002 -0.274976449218393     
 -0.491992770108699       0.137805938275431      -0.451613265198706     
  5.348401217988311E-002  0.217345000255254      -0.253294499342910     
 -5.543662107383050E-002 -2.036358091447897E-002 -0.137701602520839     
 -5.735948127482517E-002 -9.135382037810798E-002 -0.223821427968316     
 -0.175824300002593       0.336755899180200      -0.372439438385650     
  0.161956209536150       3.047797694008706E-002 -0.135548279611917     
  0.278334351143585       0.193936982809266      -6.440766588224733E-002
  0.224544753023219      -0.376820416004502       0.487545488423364     
  9.244028088891444E-002 -6.764628871167162E-002  0.200682987879560     
 -0.181017762152312      -3.952954423243751E-002  0.258162810182452     
 -0.264839353603317       3.297330194096321E-002 -0.122320272461955     
  0.513672941344125      -0.237462977078836       6.347378721751136E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.79171434506780       -5.95453750171436       -3.57628206814343     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.4975148778184        1.51317932333266        8.34411562613242     
**************************************************
     Configuration num.     82
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.686981187275984E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90872398043203       0.206984253275441      -8.026241518374232E-002
  3.892674191471308E-002   7.99369066077247       2.547797841849453E-002
 -1.591675075484169E-002 -1.635110038270939E-002   7.83411180807997     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.264304232153332       0.113081101385928       0.464738399654323     
   4.31442294242494       0.179409390899226       0.479827330366587     
  0.319668795765288        4.06305691113641       0.562785096231440     
   7.92015417054731        7.89823585024738        4.29964398959370     
   4.23410734324334        4.29651010087169       0.463782066230138     
   3.90678365710029        7.91513029796353        4.41849598669240     
   7.87788927377179        4.02117733813177        4.40273798805312     
   3.91446056043537        3.83521465695460        4.36917002149710     
   2.16579916145853        1.97877742877286        2.44487520252896     
   6.05815698198826        2.11815651142250        2.44310284270621     
   2.18725700000989        5.96000931117729        2.45101149770503     
   6.11886174460974        6.05198674291218        2.36260943850996     
   2.12525848051684        2.01391338406720        6.36134908308049     
   6.04677612145848        2.14817052771407        6.27181193378755     
   2.09056435391807        5.99244049677172        6.35775724337662     
   6.11761618734838        6.10125155344129        6.29264636778426     
   2.37772991903340        1.65493899752735       0.307810268177070     
   1.86840257884681        7.92026214977009        2.71721270242850     
  8.334113526575102E-002   2.18093973591240        2.05599351819611     
   5.67812309117306        2.43832943063278       0.585716866398352     
   6.31842883776730       0.255709082150148        2.07579038496158     
   4.13666008346960        1.69792839107522        2.74411452610190     
   1.72812277657616        6.15654856993777       0.492757291679624     
   2.38826393996690        4.02172023021177        2.18116273454970     
  0.165948433094650        5.70937838660985        2.86802317544781     
   6.33892256872644        5.73630696169234       0.428557844681665     
   5.82601026935765        4.01656073770372        2.73482709812180     
   4.14248308520327        6.31169094622099        2.13197063385016     
   1.95813520981248        2.31179074161192        4.48117636761513     
   1.78309895611192        7.89285047919935        6.10208603546844     
  0.157031266943160        2.28924159703858        6.69992828888619     
   6.48552551343954        1.88366588414742        4.29010820436348     
   6.37149015317006        8.09694662870246        6.71052032024571     
   4.04488542069575        1.76865321875821        6.06134472109088     
   2.47105715477889        5.73002254340227        4.41001999602155     
   2.37601250296388        4.09685147144037        6.57548434003950     
  0.136484684107031        5.66689498596371        6.02413960044114     
   5.87541924807271        6.48338802001809        4.32264323716661     
   5.83208387529587        4.13252410476799        6.00488930809874     
   4.04077482771606        6.38170751393822        6.65280334160831     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.801705369027     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.775102243066767E-002  0.531367410303309       0.147547301308423     
  0.136726289358852       0.440459472638809      -0.260468174013872     
  3.187301813402539E-002 -0.365721368392829      -0.353298681087771     
  0.223365100208723       0.267991445106660       2.937014007164981E-002
 -8.498339770203818E-002 -0.139267856111160      -0.246066528588555     
 -4.653174235453231E-002 -0.291156436118256       0.169290988933022     
  0.117412421536242      -0.208605031943798      -0.198040170541652     
  0.406513116446117       0.108035095026318       0.210100254194368     
 -0.752761133769413      -0.260454022699669      -0.410298758458490     
  0.380545596569968      -0.104107333834641      -0.803663880089247     
 -0.692902212888098       0.515870467234889       2.542485940530935E-003
 -8.082398749145177E-002  0.497552971598307       0.801260817357872     
 -0.436861553916966      -9.678430780385282E-002 -0.303384232738979     
  0.205080000766441      -0.435762615193064       0.691245705030406     
  0.179822129159078       4.888787712706757E-002  4.529106637799062E-002
 -0.658101371720837       0.201822631852838       8.840760377854465E-002
  8.092009186529869E-002 -9.753018453002547E-002   1.43100084982221     
  0.297725818815430       9.399282926696537E-002  8.305916568514760E-002
  0.614418817570775       0.192788903875815       0.484790414690842     
 -0.256714838974621      -0.179954355762356      -0.512410956148167     
  0.186090967281771      -0.741360781557296      -0.209440367562066     
 -0.147600811794792       0.313279267844476       0.156181521977812     
  0.148300692611828      -5.338131494688388E-002 -6.294653328219699E-002
  0.267348344718545      -0.143542214045778      -0.120007220031909     
 -0.384369949907871      -0.379434444671126      -0.581023461766019     
 -9.567077089854679E-002  6.719352046719392E-002  0.226430853659516     
 -0.210022814987437       0.198343224627265       0.300249315464543     
  0.212597104842312      -0.165623689872960      -0.208724660659171     
 -0.429190645273700       0.111577411480009      -0.358751234875241     
  4.076812727884620E-002  0.211702112882606      -0.302216513818660     
  8.116934064107545E-002 -6.848915539851815E-002 -0.182734883711173     
 -6.378946527323341E-002  2.449740654525934E-002  5.546839391259832E-002
 -0.215484968368236       0.165387559622860      -0.358004308697769     
  0.387603435235854       2.085657132978408E-002 -0.285158198479335     
  0.199445420616198       0.318203883071207       5.510023295358047E-002
  0.233640656336782      -0.382705466072019       0.414572302980057     
  0.125918072425750       6.415159156905805E-003  0.198362664077034     
 -0.257857901976668       7.282973310506109E-002  0.219543622034461     
 -0.307585532783722      -0.132042512485270      -0.115081296078618     
  0.482150843401870      -0.164158024461156       4.518254064721638E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.88346204530297       -8.52538659904096       -4.20802023653826     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.9545660199220       0.154130463105030        9.15837587315990     
**************************************************
     Configuration num.     83
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.686981187275984E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91602248433471       0.204577036191854      -8.363383841092324E-002
  3.892537299288574E-002   7.99604991237330       3.184584160678700E-002
 -1.592206694238186E-002 -1.635656164282286E-002   7.83672839787209     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.266003360523919       0.120547989496049       0.466958461926645     
   4.31622975884480       0.182328718190871       0.486706986202066     
  0.315655110032951        4.05705319764011       0.574515418681216     
   7.92585471884804        7.89591096447907        4.30714740676420     
   4.23315373412415        4.28887091988947       0.465750141781964     
   3.91118864577765        7.91890424477937        4.42619616458682     
   7.88840452562146        4.01771024529442        4.40947142595019     
   3.91627668428598        3.83592024892752        4.37067216288253     
   2.15552802480414        1.97836727690293        2.44804338750002     
   6.06398686213016        2.10708744927941        2.43636261251725     
   2.19367930090674        5.95793915371388        2.45313179063366     
   6.13589590130811        6.05310347874187        2.37441340632824     
   2.12823672075395        2.00225322576300        6.36950319584555     
   6.06720612036404        2.14919417793060        6.27620848632456     
   2.07941589151710        5.99576589516846        6.37699711327515     
   6.12252499643472        6.10678348773783        6.29134791251507     
   2.37981780150547        1.67274155963646       0.311537891005474     
   1.87702965329447        7.91199393507932        2.73286645066210     
  9.215894390726942E-002   2.18389787084984        2.06803094212586     
   5.69139110390203        2.41626672260885       0.576672319174994     
   6.33070203397969       0.242985395477040        2.07769815645319     
   4.13525880440682        1.69283689485599        2.74116454257742     
   1.73445717119585        6.16651164509144       0.478826342293894     
   2.39727119065166        4.03991895575547        2.18211104595217     
  0.173054120391345        5.69821945005777        2.86355122298062     
   6.34353971158779        5.72975398534085       0.449598513886535     
   5.83646890948586        4.01871392174967        2.74567079352159     
   4.14242495674227        6.33041758387401        2.12397481821702     
   1.94524657128508        2.31636472079600        4.47973930453965     
   1.78361483872506        7.90323192419987        6.11468864478842     
  0.145688305131356        2.29385074863297        6.70808140271114     
   6.48405643938225        1.85812683822968        4.26985511483540     
   6.38308158079358        8.11963068363336        6.70228827546190     
   4.03556663201988        1.77018969281343        6.08101672369869     
   2.48883036096223        5.72002594312636        4.42430524248245     
   2.36641929438111        4.09331506714385        6.60994431088571     
  0.149069057788693        5.66201413633634        6.03300902421898     
   5.88691459635774        6.47006167505415        4.32241710693205     
   5.84006644439568        4.13725327468065        5.99769345334062     
   4.03821168272443        6.36642013944640        6.66620726804435     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.834937553445     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.630557633165640E-002  0.465200587556514       0.124642367441456     
  0.140939918694522       0.376202806731001      -0.347278728555874     
  6.715552926065600E-002 -0.235535943278173      -0.403751794215130     
  0.254710395319313       0.254117181733703      -5.357865396409153E-003
 -2.346800968625273E-002 -7.709954708467599E-002 -0.271558631361877     
 -2.835925865797020E-002 -0.343124173437654       0.178919682441376     
  4.296274056511155E-002 -0.203743005621403      -0.214682338677492     
  0.461293490067963       7.922513160428478E-002  0.270728927936645     
 -0.613172682411962      -0.245707714988516      -0.367561029944757     
  0.359625912869908       4.657871432359473E-002 -0.711119660192641     
 -0.660486108346704       0.615990904029381       4.592876781592262E-002
 -0.246135819176210       0.434388247112855       0.674613824858505     
 -0.522161116447161       9.728895970647171E-002 -0.461063378484696     
  1.874291832253035E-002 -0.412283533969454       0.604861842096395     
  0.429876297494522      -8.517997763069413E-002 -3.568147187328372E-002
 -0.645764346739874       0.120967046994985       0.263156087673639     
  3.948692916515192E-002 -0.190410167845032        1.55565791572717     
  0.225154945259690       0.117929522803126       5.976875489690588E-002
  0.555536058972518       0.129565714279290       0.436592153786766     
 -0.285000272875784      -6.057372231337670E-002 -0.423492441122018     
  0.198841168167649      -0.726585560051935      -0.258962708216902     
 -0.153845558473181       0.325588846263854       0.131602398802547     
  4.880049751179608E-002 -8.311163201600451E-003  6.488671627648590E-002
  0.271522832581793      -0.289537343975123      -0.121765948761772     
 -0.362524625556214      -0.306088264292600      -0.513250356357952     
 -8.160530453857597E-002  0.106108664111170       0.125552754930491     
 -0.239288749811137       7.606771269723067E-002  0.215113614019702     
  0.298987164147767      -0.250022240332287      -0.102978805103263     
 -0.327456505795271       7.843814988536939E-002 -0.243665749079208     
  3.193166490424172E-002  0.181318430931338      -0.313439223061238     
  0.182453488484768      -0.123616497379586      -0.199397362315881     
 -5.652800145826197E-002  0.112728421839296       0.315228159463720     
 -0.204856050740017      -2.629243806211706E-003 -0.315575239512067     
  0.538502045884426       4.087758445546438E-003 -0.407933993190867     
  9.461792928870363E-002  0.406658449024414       9.737949670905623E-002
  0.226697174965455      -0.352685210481081       0.293590003169550     
  4.985630057954801E-002  8.280095919024726E-002  0.166451061634637     
 -0.281177330823724       0.170794703081680       0.120528162222286     
 -0.304378581137608      -0.294522244734054      -7.337739860018548E-002
  0.453433356262410      -6.150846064798948E-002  3.098652033689157E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.0244944878532       -12.0196112467039       -6.48760510564822     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.0753885515412       -1.22251593750133        9.42838510662055     
**************************************************
     Configuration num.     84
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.686981187275984E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96259313589499       0.160943970431592      -9.763494439366618E-002
  3.877429746926575E-002   7.99120359040115       9.488878885213892E-002
 -1.595150736001532E-002 -1.638680545529528E-002   7.85121876259123     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.296291096627606       0.179281439210947       0.489331385263929     
   4.33978616370586       0.203701515639883       0.516793671383907     
  0.305156916882170        4.01907224192526       0.650520506757295     
   7.97321523259169        7.84619124415107        4.38563083659851     
   4.21796758485961        4.20962312805601       0.469612501469478     
   3.93685498884817        7.90048968053112        4.51075502950877     
   7.94739644618915        3.93794882895994        4.46915106822811     
   3.97235915138812        3.81671934687991        4.40939989381323     
   2.07612331633100        1.94082903739347        2.49136831239509     
   6.12100097674979        2.03086236300661        2.37482188981440     
   2.17658186709460        5.99796644567158        2.50406952374392     
   6.16396254396850        6.03186949165538        2.49336562575837     
   2.10805986579560        1.94630237702603        6.40710252721628     
   6.15336448766783        2.04675806662739        6.34645122446431     
   2.09219027175474        5.95625165342161        6.49493974740853     
   6.07954967104526        6.08784398535629        6.38804218712956     
   2.35317643596988        1.59481051203275       0.672985531931085     
   1.86187642620419        7.88608684303611        2.90662504049004     
  0.263822755282333        2.20518637674695        2.21905188406398     
   5.79478444913069        2.25520106421059       0.410619937994931     
   6.53352886789540        7.96198509038442        2.08724125569888     
   3.96601700613277        1.73462402201742        2.76206646992051     
   1.73987325591880        6.26033372647601       0.592307842683223     
   2.51866273038210        4.04989035082733        2.20416191814238     
  0.164785844074234        5.51284502966166        2.77252188955159     
   6.35585322706321        5.64551231808892       0.516859656450645     
   5.84456819152654        4.03022084578251        2.79256162448176     
   4.19313790818995        6.28663526824671        2.14121907345294     
   1.83684200182802        2.30901150834891        4.39137357262599     
   1.84700020283893        7.95985573182034        6.13511024726911     
  0.182803278772225        2.22951790165231        6.73457900925192     
   6.46483916929949        1.76406238894054        4.37116280082830     
   6.40616515496402       0.124046813047264        6.51543490146562     
   4.10794495658708        1.76135519588078        6.05415873106044     
   2.55096104360923        5.79936075838546        4.53515060232675     
   2.33405728770854        3.95841482468718        6.85200059063354     
  8.015621864050426E-002   5.65892409802101        6.13483994582320     
   5.85933342371710        6.45459638444179        4.38024629775195     
   5.83647285374260        3.91438218969845        5.96901846886572     
   4.18169507304026        6.28869380987577        6.76144323912526     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.641468483300     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.165925279013438      -0.365943183283182      -0.200554340861537     
 -0.113209281574970      -0.458516567245264      -0.350183498605280     
  0.195169265910952       0.688539486608671      -0.271003578538251     
  4.875488660393228E-002  0.177537518746316       0.317977602075020     
  0.490012060819062       0.167264503257269       0.450108805630130     
 -0.161170518146383       2.873358505123490E-002  0.163174393763120     
 -0.563721040118957      -2.246710007575661E-002 -0.372018326440522     
  0.193320627676960      -0.148475281977442      -0.269076671041833     
   1.06820621541405       0.245578249499230       0.749719613674668     
  1.306689420152644E-002  0.296961768870344       0.869893654427648     
  2.769214439573635E-002 -0.480529765369374       0.286124167597635     
 -0.361234203126792      -0.575330700994286      -0.793832761491866     
  0.339035551694488       0.101754298284400      -5.897677288618575E-002
 -0.478022290312940      -0.257569963803330      -0.833047621130595     
  0.122122645432248       0.325217630188798      -0.237467124717370     
  0.551028079639256      -0.390910061018468       0.164176202473841     
  0.167718857792577      -0.202641828143252       -1.21784370732101     
 -2.022596367356010E-002  5.022411049516817E-002 -0.221074199412018     
  -1.09269007660515       1.866338706231813E-002 -0.275642857400227     
 -1.685727040446071E-002  0.157437948549619       0.161692564105244     
 -0.431326869798093       0.558222991135887       0.319564511299701     
  0.856945939679974      -0.327073909388476       9.361498645773628E-002
  0.233786136357504      -0.247988536984990      -0.266502513944078     
 -0.328101066480573       0.109677884612183      -5.242640266165229E-002
 -0.228923305078667       0.246865160029103       0.641491800709552     
 -6.584923976586901E-002 -0.125670423480365      -7.361747539890322E-002
  6.612940195237607E-002  4.402822159471447E-002 -0.193436966190253     
  1.060904938266766E-002  0.266120132422101       0.126643596634542     
  0.311315167034222       0.198034630515678       0.151667548305765     
  0.156181322162075      -0.117647596718025       0.403099386957364     
 -0.315585414577552      -7.255296898492229E-002  0.164059443343853     
  0.124233251531855       0.102239404085889       3.278579931480279E-002
 -4.522581778227695E-002  4.522375120436935E-002  0.646742260006127     
 -0.427743431974008      -0.163061737723697       0.224314333183528     
 -0.139397801262624      -0.447711416137373      -0.302194820786803     
  2.209450150879125E-002  0.288431933350229      -0.473952165669977     
 -0.124133553669321      -3.418951710143280E-002 -7.866787881719928E-003
  0.166832328981033      -0.209261450552245       5.079262090627560E-002
  6.310499527916241E-002  0.488943952382626       0.332709055607953     
 -0.148738211007117       6.598541708180759E-002  8.394347732830885E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.5501522937775       -25.4250165263584       -22.1010472307771     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.90130769550330       -10.5471556808174        12.2284898256328     
**************************************************
     Configuration num.     85
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.686981187275984E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96589760746408       0.155356825255793      -9.801329416759813E-002
  3.874652317386473E-002   7.98726605069420       9.913027131431602E-002
 -1.595225280827408E-002 -1.638757124596841E-002   7.85158566693599     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.300491720773396       0.183979277621445       0.490374138559002     
   4.34094569416972       0.203597942776740       0.515927755395267     
  0.307115681593960        4.01845325256873       0.654860662369415     
   7.97839921807755        7.83918961716270        4.39358645439189     
   4.21811509283811        4.19981184962737       0.469750167700956     
   3.93872748203444        7.89240622421182        4.51995815154521     
   7.94749818300761        3.92549003559891        4.47167048271978     
   3.98192855021626        3.81113290752334        4.41207777331996     
   2.08648136742672        1.93830518312730        2.51065171058915     
   6.12653061152839        2.02639032207635        2.38329924375924     
   2.17429987137413        5.99747241929506        2.51080579530086     
   6.15285206081056        6.01607816057988        2.49291519938200     
   2.10763036267915        1.94627845112554        6.40943473687971     
   6.14702026923693        2.02852252821817        6.33818205116303     
   2.10491163826118        5.94886475291265        6.49835502203219     
   6.07556334207935        6.07544895036220        6.40627752647151     
   2.34638744979483        1.55903803690216       0.668377441911560     
   1.84508920570760        7.89380993642654        2.91608517333508     
  0.254545516371916        2.20610566308653        2.21789209353951     
   5.81208895584718        2.24861345127054       0.406883086934727     
   6.53421582996373        7.94296059124739        2.08587537185935     
   3.94562456260368        1.72908862989405        2.76404482560654     
   1.73795933391586        6.27000780698520       0.610901178607886     
   2.51384766434214        4.04704346109836        2.21270786417702     
  0.156543272598362        5.49876044597320        2.79151013455059     
   6.36207211635674        5.62222558542593       0.502958068148216     
   5.83894712214358        4.03229386248216        2.78181173724719     
   4.19643483849822        6.28377782729842        2.15718833323596     
   1.84371526097373        2.30984329965816        4.36177013262572     
   1.86488008046769        7.95488377182750        6.14986481740096     
  0.179111850267076        2.21450421906172        6.75276350340802     
   6.47035113553839        1.76512895383481        4.39530678950911     
   6.45029576102673        8.09564441464441        6.62632921802556     
   4.10198374536613        1.75438929892382        6.04801545359021     
   2.54198802911645        5.80130788449900        4.53605472876461     
   2.32936740756323        3.95013428192641        6.84740000324978     
  5.018938248937507E-002   5.66165834587977        6.13553239690653     
   5.85887249353577        6.45311859734093        4.38465640985471     
   5.84655117097209        3.88134211964089        5.98869242514893     
   4.18961623536566        6.28971300800509        6.76996342181071     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.669066775030     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.245797878651818      -0.342065328663663      -0.156940783023885     
 -9.933936205354447E-002 -0.458211439653110      -0.325708928541810     
  0.155088611475953       0.611740585023018      -0.247871459068421     
  1.544049822312144E-002  1.591467794757884E-002  0.354693270534234     
  0.534144764546955       0.122539226007839       0.486303814821924     
 -0.187168644771253      -4.829038762426890E-002  0.141582985450592     
 -0.520027687010930       9.212987383993076E-002 -0.334016553677138     
  0.118624608256957      -6.946167967821272E-002 -0.279368501500488     
  0.532713516692259       0.175682406284204       8.598140207593923E-002
  6.258392320008656E-002  0.225936938223267       0.687061891959536     
 -4.561485148430944E-002 -0.442562642253130       0.305070621259616     
 -0.164159067425797      -0.411145507883776      -0.694945371795283     
  0.275660444778792      -6.637523990861526E-003 -4.546121617417204E-002
 -0.320309902852543      -0.296787427469237      -0.536759465917567     
 -0.107105844608863       0.427068541538207      -0.177189195691935     
  0.713620835162451      -0.317944828537410      -1.781567893122100E-002
  0.251992983969209       3.067869664345686E-002 -0.903790910774695     
  7.456525291460110E-002 -1.631709049393489E-002 -0.179168218808389     
 -0.853378664713801       2.193325423804878E-002 -0.174956846439144     
 -0.187220726381963       0.137679802645423       0.116958873057430     
 -0.478037667688210       0.516639977650384       0.404742610038344     
   1.22168725486519      -0.294580891062921       0.131841624627362     
  0.321095996283987      -0.418793349802132      -0.331176079960315     
 -0.246305088030746       4.016594233955757E-002 -0.123231699044863     
 -0.232884872245039       0.263774748454776       0.558554502765357     
 -0.178159151273698      -0.101211439456847       3.409635941640412E-002
 -3.661099283170044E-003 -1.764472676330481E-003 -8.291586172789983E-002
 -4.033963428431307E-002  0.241131912259173       4.335060353322564E-002
  0.234961508137698       0.249903091807975       0.593776234177977     
  8.711714127836680E-002 -9.074299161277316E-002  0.283968507491814     
 -0.264881729997380      -3.098788539998743E-002 -3.159706801444601E-003
  7.188305826578233E-002  7.549915474682661E-002 -8.300711206231828E-002
 -0.133651612890764       0.156171606910869       0.555212852211733     
 -0.303014910393796      -0.112535675276949       0.239664632637028     
 -4.984810864738459E-002 -0.506906678423857      -0.317523585893173     
  7.452623858899375E-002  0.280900817609135      -0.432139914865147     
  2.962933347428785E-002 -9.840280440574335E-002  4.977452872548349E-003
  0.106035105003634      -0.271662737970647       0.144582909682814     
 -8.868590286827722E-002  0.696702745997633       0.174831665137240     
 -0.119483267132754      -3.580262527626723E-002  8.843387267150360E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.2996176107710       -23.2636068309848       -21.5978070369813     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.76034392400526       -10.6906921354323        11.9948008604192     
**************************************************
     Configuration num.     86
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.686981187275984E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96889551626164       0.151115398479246      -9.808442589233349E-002
  3.871358087498043E-002   7.98225213729029       0.103331917528462     
 -1.595317831718569E-002 -1.638852201093381E-002   7.85204119585567     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.304606134129430       0.187823171567987       0.490801385591662     
   4.34158239211108       0.202888769730967       0.514444897413256     
  0.309632014922460        4.01846990308567       0.659104447074497     
   7.98300189450841        7.83279737748865        4.40242670734660     
   4.21903369692088        4.19090074200017       0.470727357285680     
   3.94054133635313        7.88279890025373        4.52991406471115     
   7.94615936676217        3.91452438181073        4.47325326895448     
   3.99179750772803        3.80534143296089        4.41465132494561     
   2.09906994148419        1.93746076903457        2.53046694368675     
   6.13204271348359        2.02484865464086        2.39588882240725     
   2.17180278021931        5.99465709425317        2.51927486025102     
   6.14081367272659        5.99876811013370        2.49032521154420     
   2.10834602325899        1.94643536095424        6.41121144640891     
   6.13941001160230        2.01043021723442        6.32768585462016     
   2.11717487030389        5.94244530509104        6.50085649216939     
   6.07479658550091        6.06242503655141        6.42446254058660     
   2.34165637611381        1.52205769810226       0.653381503266755     
   1.83058652425687        7.90062862192480        2.92169602270115     
  0.239133009557213        2.20777054385003        2.21409006448826     
   5.82649341391147        2.24439740848049       0.406640516091129     
   6.52771932722276        7.92905445229222        2.09096954718245     
   3.93808778256430        1.72087828246520        2.76683479215336     
   1.74002036771970        6.27049189076702       0.623840342721270     
   2.50495614162184        4.04631574350409        2.21967317114560     
  0.145342112552000        5.48817617622289        2.81736965688164     
   6.36585684388653        5.59940934545266       0.490113818834307     
   5.83269592846790        4.03555265452726        2.77219149658790     
   4.19686772396419        6.28561633785317        2.17346232248268     
   1.85230543852977        2.31303566376657        4.33878552053655     
   1.88308552587690        7.94601179239417        6.16773045446011     
  0.172599931565543        2.19757002598443        6.77163830239890     
   6.47703756702133        1.76570774908314        4.41413019647172     
   6.45192387195848        8.08015127700268        6.65100719788740     
   4.09211356246666        1.74702560309949        6.04481458751532     
   2.53111596535619        5.79416855820565        4.53196226661272     
   2.32748947506966        3.94533162880454        6.83445578826370     
  2.180588834250202E-002   5.66293258785678        6.13670236400661     
   5.85921239317271        6.44883367321724        4.39364219508221     
   5.85361607172609        3.85878958838070        6.01088935982031     
   4.19350167704828        6.29055588091315        6.78034379074479     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.689475169573     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.343388608776926      -0.328549676716849      -7.789757402690224E-002
 -5.938584277060323E-002 -0.445894028207405      -0.300268104208658     
  0.115126111889442       0.517100985055180      -0.254471958574484     
 -2.635099992228959E-002 -0.157764609330562       0.355953536968678     
  0.560630838532340       7.650349201758339E-002  0.475941074525678     
 -0.185496878435647      -0.146252432630313       0.109233267125659     
 -0.472009075138248       0.214669038147536      -0.262781148928939     
  4.817715410399216E-002  1.757203302421674E-002 -0.246184087013732     
  4.509098661881317E-003  6.735453625427316E-002 -0.673124574559406     
  8.804941199347943E-002  0.118959867412861       0.440210699107449     
 -0.109425549360063      -0.378552200499606       0.282815932072638     
  1.436897570775708E-002 -0.156555066202246      -0.534355540128063     
  0.188925288729489      -9.956612157734367E-002  1.080433672880356E-003
 -0.187007938513788      -0.251458594677242      -0.121200448888196     
 -0.262996391029423       0.479458413293270      -0.136674900855807     
  0.759926550032155      -0.238190727449904      -0.211761475365881     
  0.314745809108666       0.313306659820215      -0.518023700017417     
  0.147484766747492      -9.887150721445462E-002 -0.109346350298953     
 -0.519306030696174       1.114374018315266E-002 -4.776549388755098E-002
 -0.350471198456908       0.127939862593628       0.119234030586041     
 -0.464642469521715       0.463002955184144       0.451812489058233     
   1.44162425003832      -0.227784820299827       0.152392971011590     
  0.343921972781423      -0.536582945726332      -0.330591239886889     
 -0.147527749952880      -5.790698907740340E-002 -0.185711430454580     
 -0.222578753378176       0.281407128805632       0.420062511358144     
 -0.254599807311642      -6.420085333177769E-002  0.174970884045173     
 -6.985658821466247E-002 -9.262083559860138E-002  1.712872228459733E-002
 -7.157924549206540E-002  0.171864626811176      -1.888194962132284E-002
  0.147222628829618       0.284923694734182        1.02075810843352     
 -2.835798393592221E-003 -8.322650306626365E-002  0.131312272882760     
 -0.142039588064035       3.356224538290326E-002 -0.173670838898451     
  1.728841018480060E-002  5.346978417346666E-002 -0.232423949033922     
 -0.202776699346953       0.193752496457986       0.412724295556812     
 -0.171604114662729      -6.047565968083139E-002  0.215093030810990     
  2.716534383750843E-002 -0.495440802027479      -0.279154181336853     
  0.106201705160990       0.261819399771396      -0.365562133354601     
  0.205903827538561      -0.150365549453421       2.003300281640985E-002
  3.592301330135146E-002 -0.302820013638411       0.196334639842397     
 -0.215596295032127       0.817635913780476      -6.426169012811283E-004
 -7.180206736673385E-002 -0.129793526426972       7.212901545891491E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.4342735518652       -20.4075526315321       -20.8948349883846     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.30118863152473       -10.9537967958802        11.5250421953467     
**************************************************
     Configuration num.     87
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.721892727046367E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97115041959061       0.147626639482565      -9.808803816351513E-002
  3.868341418018577E-002   7.97723113212023       0.106143447542216     
 -1.595185863397605E-002 -1.638716631509501E-002   7.85139165714088     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.307433504661611       0.190474560527135       0.490679141384014     
   4.34153867657488       0.201259471319464       0.512090280095059     
  0.312499963988503        4.01916016415966       0.661971308744242     
   7.98681422177326        7.82685552156516        4.41026037283911     
   4.22091299306848        4.18276925007490       0.471548003613287     
   3.94201265363554        7.87296727175977        4.53861153696974     
   7.94375356378251        3.90502554233239        4.47319296514588     
   4.00124932175406        3.79978177113934        4.41568080154444     
   2.11114206535501        1.93737326585089        2.54679126795704     
   6.13659745072197        2.02424235719394        2.41014650157036     
   2.16843764228073        5.99126195858977        2.52905645709985     
   6.12700566634791        5.98233850557602        2.48505369232209     
   2.10935898775116        1.94581269034077        6.41203235588110     
   6.12976011999788        1.99227867924467        6.31551935072473     
   2.12845984709263        5.93752094923218        6.50068514411116     
   6.07604782451596        6.04976799446759        6.43985307272749     
   2.34203091135076        1.49041540435016       0.632377233702363     
   1.81653769051483        7.90604051840355        2.92304595619046     
  0.221644442467963        2.20951225587762        2.20925930607637     
   5.83446376935605        2.24139351145422       0.409855551463295     
   6.51208689555981        7.92029818308823        2.10262774879836     
   3.95075955547672        1.71067477826935        2.77035653121483     
   1.74739198257726        6.26187184227020       0.630539594800906     
   2.49347087986162        4.04513274855813        2.22254914502450     
  0.131159942938441        5.48250676944760        2.84601523187613     
   6.36585238338261        5.57787863416823       0.478526117753391     
   5.82431099802348        4.03917184817768        2.76236056982775     
   4.19595353488646        6.29235881101653        2.18511698290986     
   1.86170192973062        2.32192151247445        4.32722974811766     
   1.90043996814962        7.93593473568099        6.18612083415633     
  0.165395767562984        2.18237688797583        6.78598553265094     
   6.48300939577196        1.76655726529302        4.42619826032722     
   6.44892539616256        8.06891888947287        6.68010146294124     
   4.07782592405847        1.73995713893629        6.04254421881432     
   2.51914154466079        5.77823405904919        4.52268527525200     
   2.32842565107555        3.94654698965517        6.81485731523400     
   7.96824724984506        5.80928953101936        6.03676402029556     
   5.85970008524461        6.44372496179108        4.40765763078560     
   5.85884063733768        3.84807689724254        6.03234677647686     
   4.19599902760105        6.28881915366909        6.79091520871219     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.713786637876     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.426546213314033      -0.339410717953581       3.168680463389343E-002
  6.330157294252529E-003 -0.426388186556397      -0.252777840544148     
  7.877771919801932E-002  0.433573102792846      -0.279007567080920     
 -9.050446011788080E-002 -0.330798593236424       0.327266706602926     
  0.563722294725634       3.391738198129558E-002  0.438372634858786     
 -0.146799592248259      -0.243413641913151       5.251973571842164E-002
 -0.424810708188038       0.342273378041363      -0.174509675090306     
 -4.433505275768522E-003  9.173911152869892E-002 -0.188101852392697     
 -0.287866501097640      -2.866796602958581E-002  -1.26084648458148     
  5.770255434383706E-002  3.804103199072251E-003  0.181463600496935     
 -0.152411043545372      -0.342783192510772       0.195511811519878     
  0.178693845572691       0.132563854120042      -0.325914385896328     
  9.373387672882001E-002 -0.136686937532553       4.458908717187629E-002
 -8.496505208985050E-002 -7.789823113518386E-002  0.325552967018980     
 -0.355506479808904       0.477104700358230      -0.104714527176307     
  0.716569112768655      -0.180626392422349      -0.409760431488846     
  0.323236106599245       0.577423714373842      -0.160048797061496     
  0.208457914837458      -0.169891250216531      -3.344203507852436E-002
 -0.193642261696959      -9.743369238835772E-003  7.316101862929793E-002
 -0.464699284188719       0.120279537801049       9.087147308549517E-002
 -0.364124034371961       0.402348298655508       0.433468970766018     
   1.34127921011838      -0.135007444309167       0.148742223153877     
  0.289566416496635      -0.565622420427557      -0.287543042252517     
 -5.430225504862602E-002 -0.147835690712721      -0.220542743445122     
 -0.201956502240621       0.298016268827987       0.247612835101027     
 -0.272834665945717      -1.696860338427476E-002  0.331255155696479     
 -0.119377231788847      -0.193279028346389       9.853554583822291E-002
 -0.102148606737628       6.911292772425673E-002 -3.474678962947621E-002
  8.736899687155018E-002  0.261740654513625        1.28430516159576     
 -0.104943037587584      -0.115390044746290      -3.575816311543464E-002
 -6.478247434023624E-003  8.167969975189433E-002 -0.301371621127752     
 -2.280412924725685E-002  2.707402466045761E-002 -0.330538325873889     
 -0.242572696881070       0.173240285534668       0.244217970674092     
 -5.206726422333490E-003 -7.955508273580335E-003  0.175605673393281     
  8.741558725959304E-002 -0.406020880576085      -0.186281606381420     
  0.112669336864629       0.213988303825731      -0.282107393126388     
  0.400052032265995      -0.163704198106952       5.521615968505820E-002
 -4.673582727217340E-002 -0.308219900527530       0.201394423945340     
 -0.315338605158993       0.795325390390793      -0.158918555003974     
 -4.672213167432820E-002 -0.198872297114392       2.868193989923797E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.1676010860978       -17.6142080406439       -20.1227380706515     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.73622962597057       -11.2247233378525        11.0439017197404     
**************************************************
     Configuration num.     88
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.721892727046367E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98683054547069       9.101230970971873E-002  1.454261271297271E-003
  3.820533414127037E-002   7.86139056808172       6.321927639123598E-002
 -1.578970760391290E-002 -1.622059037238471E-002   7.77158207051516     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.236564245383312       0.128226509599481       0.576218652628319     
   4.32314885576596        7.88168265646568       0.604520536973133     
  0.358688140958709        4.04130035036708       0.578384212761735     
   8.00903224330850        7.61759678654589        4.50116980442559     
   4.27500945285377        4.05494352063539       0.603455147112842     
   3.92655928371741        7.61730100615213        4.56144301195152     
   7.86320379834327        3.77028848420453        4.45970995044384     
   3.99201370675236        3.68812574049195        4.43595878098775     
   2.10816805203962        1.90165398411628        2.51415057613676     
   6.08988928129568        1.93024067968083        2.59608227539874     
   2.12747358675137        5.87206626452850        2.52940941574975     
   6.20731793065362        5.89401148180935        2.56315478393347     
   2.10475528027541        1.93206861873770        6.40005474607953     
   6.17645846411614        1.93685647994852        6.45021539108464     
   2.09394490482548        5.80790859187349        6.45277345395375     
   6.11876005270408        5.86534330848327        6.48854132698891     
   2.42537658681064        1.54940600838690       0.686864730299317     
   1.83807853865378        7.73741309366839        2.82117828162282     
  0.307595231292033        2.18644121316495        2.17036101075964     
   5.73147462553342        2.12749527881973       0.551088009428969     
   6.38695485626246        7.85369662544776        2.25491225522034     
   4.05731201939866        1.63813034460764        2.84094421492569     
   1.78972229727757        6.08369037522487       0.599356707468420     
   2.47361764528858        3.92989264155122        2.25879811427481     
  0.180944511461863        5.53138598017147        2.85803664549523     
   6.36185667121033        5.57246272604846       0.689886483757764     
   5.88411209096522        3.86378151158246        2.90768004104147     
   4.17733913702574        6.06887377662720        2.22048547236612     
   1.83598821408066        2.26794291046733        4.42671485711846     
   1.83613945624925        7.75725234184721        6.17969745831826     
  0.129509351084259        2.21839653816636        6.74883374775878     
   6.41859817110929        1.62902065004941        4.50517073218304     
   6.46883386584425        7.90358186399112        6.69253694657172     
   4.10830791253243        1.63892017285151        6.09389687137665     
   2.44989448356480        5.58749921072693        4.45132782304911     
   2.42807214485020        3.89890997332735        6.78868526209191     
  0.156633820028228        5.42265718808969        6.11678137477046     
   5.97068603817977        6.17021920713596        4.50325484518425     
   5.79377787602336        3.88514530857653        6.18663305959327     
   4.12740419536861        6.13886948322155        6.70548277894580     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.835454554253     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.144993689192793       0.292362485862405      -3.241786660634555E-002
  3.352475723276081E-002  0.721483646298999       0.339086907262238     
 -2.507005357911754E-002 -0.366440659416355       0.227617079323272     
  3.671220352979901E-002  0.169208414211983       0.298621924042506     
 -5.308591658052449E-002 -0.273731685420589       3.025013610044103E-002
  0.400219045092180       0.529502885425895      -0.288347794539446     
  0.389973126992438       0.114559696436661       0.206720812268726     
 -0.186749366830025      -8.896930996785715E-002  0.318650469196086     
   1.06756643970097       0.157981603113000       0.411250620237427     
 -0.170812937223356      -0.336141767381955      -0.843155484675010     
  0.636099587489611      -0.905877779584317       0.133846126495970     
 -0.903642319387337      -0.242819454864657       0.211450595497366     
  0.427475265993393      -0.322076899052214       0.211209589650261     
  -1.11881193542374       0.263423876050937      -0.361142347038342     
  0.384280971328634       5.054472598518888E-002 -0.461558252904628     
  0.293114896466384      -8.777111271879792E-002 -0.476475669162435     
 -0.154913707771793      -0.105368445129488      -0.827169949166250     
  6.204411246017903E-003  0.409189116027888       0.320249248330820     
  -1.36800387286244      -0.102478215208416       2.950715073268658E-002
  0.291685043460615       5.611600241261742E-002  0.472437909731245     
  0.398259622899672       0.202285764623031       0.147150680582237     
 -0.353338831737028      -4.179595487304445E-002  0.300272223155879     
 -0.123362511531282       0.171604397010773       0.245283549125706     
 -0.174040676396335      -9.220159567882991E-002 -0.222491609317681     
 -0.410401819796366       5.731826129504600E-002 -0.180664418927719     
  0.275298593650329      -0.104241983827521      -0.469820543147753     
  9.831525846377007E-002  6.818846002356213E-003 -0.262470549816619     
 -8.719614020964522E-002  0.247408215112602       0.338019825943273     
  7.912895553455267E-002 -0.100653150471614      -0.120375327476762     
 -7.293676010987483E-002  1.660517424687042E-002 -0.106227467601796     
  0.203780849586919      -0.240400753003991      -7.165205952895502E-002
  0.503332975735418       0.365172954024633       1.235850069211101E-002
  0.124959391362024      -0.639182409596474       0.513909953342695     
 -0.381000303100985      -0.141121401489350      -5.974144330601149E-002
  0.267292368423663       0.190516851048463       0.367346274879281     
 -3.552865963467628E-002 -4.832416249712920E-003 -0.176257368427789     
 -0.274232162691765       0.391610020255559       0.311515976206245     
 -0.295949374660393       0.215237017108080      -0.368728523629634     
  0.167318736025661      -0.366342795564512      -0.187502900383184     
 -1.970592367185153E-002 -1.387889624490195E-002 -1.030158887890170E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.36167426968890        18.3833670998930        15.8626908091153     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.77706366350815       -5.39515899991043       0.613739890444822     
**************************************************
     Configuration num.     89
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.721892727046367E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98847622035721       9.379070028066261E-002  8.637411994470448E-003
  3.820668408949687E-002   7.85986682118937       5.887610093710443E-002
 -1.578640156333038E-002 -1.621719411379724E-002   7.76995486079348     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.231086388190202       0.127340643709212       0.581929939895092     
   4.31588716074525        7.87614397864391       0.609640151328413     
  0.356860114113717        4.03924110769439       0.579424640231574     
   8.01363272140572        7.62048123171303        4.50773758237515     
   4.27527671886271        4.05669846759635       0.615284952721201     
   3.92379965054318        7.61997044120749        4.55736497082681     
   7.86592049866283        3.76935739094351        4.45935955770342     
   3.98562664985780        3.68556466227743        4.44084761779783     
   2.10353175997039        1.90018824930476        2.51838750665608     
   6.09019451177879        1.93408439398618        2.60627597867925     
   2.13231482124213        5.87876576551372        2.53074996920923     
   6.21962394476263        5.87696205353085        2.55604580392164     
   2.10773069335821        1.91786809107782        6.41189270833766     
   6.18978666557676        1.92716535541546        6.43881011549916     
   2.09030275322951        5.82006145277875        6.45632826255177     
   6.12125516638512        5.87761677957699        6.49105019717699     
   2.41999240473668        1.51333544218105       0.682218134766224     
   1.81858554363460        7.72301416475328        2.84436773899050     
  0.317636958381430        2.18270761105452        2.17732225808812     
   5.74889914963354        2.11750123633315       0.565899990292601     
   6.38300043015879        7.85053448966368        2.26370490572949     
   4.04014132454853        1.64751106308542        2.85171520496805     
   1.80643500245322        6.06964470495448       0.590331858834731     
   2.48772828541630        3.91497146042635        2.23941668973090     
  0.194481234722231        5.53991003741287        2.83935635293166     
   6.36725403086000        5.57362050695475       0.707638107080865     
   5.89042434530740        3.88224787781548        2.92445866626516     
   4.16491831492321        6.07600077829393        2.23152455807234     
   1.83271525161595        2.26415095349754        4.42415522800751     
   1.81736927116973        7.75395974746291        6.17539034098598     
  0.150567511044940        2.20868044082517        6.73632235491463     
   6.42984929078700        1.62240512677461        4.51025066151145     
   6.48658320524275        7.90230603268362        6.68083508295630     
   4.10432391757449        1.64203599996251        6.06973518294831     
   2.45683956856215        5.60137728333634        4.46498624510985     
   2.41724793996021        3.88556382024717        6.77179249609032     
  0.157460429202171        5.43021515373704        6.11100512189358     
   5.96814232716843        6.18498325047004        4.51296663750371     
   5.76733533602362        3.87776072019011        6.19820445315518     
   4.15417445878048        6.14044979784836        6.70091177486266     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.780709934181     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.106677425677644       0.248162626956657      -2.381127025439749E-002
  0.187130181627686       0.717465700901008       0.333364279614136     
  6.109715159816107E-002 -0.393681797216067       0.100548726279112     
 -7.213615773184429E-002  0.107698874580176       0.282554642307693     
 -1.259157567083793E-002 -0.336558486543216      -0.173685173087088     
  0.485942705242383       0.465729099314333      -0.296206398341149     
  0.422445789867831       0.166189400887972       0.333553376102560     
 -0.196065466030850      -4.869427646866075E-002  0.436107781258038     
   1.24802233303683       9.008509230736358E-002  0.405128512047806     
 -0.214083437073034      -0.439895502293153      -0.885568267415254     
  0.661734590590672       -1.09793311003159       0.145800304404533     
  -1.01088876885106       0.160292542147645       0.686411714584618     
  0.453900747301764      -0.170155959254897       2.760385063143190E-002
  -1.24506826403248       0.447228874835734      -8.666626453285035E-002
  0.472352452711585      -0.226630997149678      -0.572992209870177     
  0.322046864684160      -0.279066685265725      -0.521473357721676     
 -0.191740293614210      -3.308606749109497E-002 -0.689655232560724     
  0.146706620124016       0.638348283507071       0.111819883734051     
  -1.53210148560793      -1.964026811567092E-002 -6.000956469386268E-002
  0.224680225647329       0.106766239455484       0.370415482079234     
  0.384610753843601       0.131218865489276       0.106258095101823     
 -0.209369215959982      -9.018408218946738E-002  0.226542588835100     
 -0.170922801106699       0.276636206184945       0.307566874655758     
 -0.307886005887849       2.795215840051075E-002 -8.534908305893961E-002
 -0.408944809408269      -0.111470827538296      -0.131440675269305     
  0.270600617169984      -0.148542230828022      -0.777308781193495     
  0.114425055810981      -0.128957091962107      -0.330250099607342     
 -7.570781792768785E-002  0.211945738012054       0.257243539013466     
  3.579706703548166E-002 -7.152752887140015E-002 -9.384287491287265E-002
  7.380381872723127E-002  6.627363135548295E-002 -4.421353422379963E-003
  8.834863829142288E-002 -0.169586181379154       2.329055371684949E-002
  0.452735204201249       0.500463238394505      -0.112237730761868     
  9.744859268009186E-002 -0.643367641732679       0.623858640997802     
 -0.460934008911380      -0.229346637260833       0.105210627228119     
  0.196638011039227       6.942060674418647E-002  0.282256045645369     
  5.389904512094507E-002  0.109366735469078      -4.255817672953713E-002
 -0.423307975789103       0.280685622163395       0.345045102185918     
 -0.208132662964957       9.837372245698346E-002 -0.534219123510588     
  0.386860772065472      -0.301510716953945      -0.206500562889053     
 -0.200570907275754       3.872034245364536E-002  9.143074326004390E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.87812163626968        18.4855129243271        17.1123501384391     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.64649871177704       -5.06263546289872       0.604902553369926     
**************************************************
     Configuration num.     90
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.721892727046367E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99171959392790       0.118497396028977       5.728455126721960E-002
  3.830802678537066E-002   7.86353506512295       1.759291624901537E-002
 -1.579984919215927E-002 -1.623100871272933E-002   7.77657368829798     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.192331145467767       0.121494155367892       0.622651899480665     
   4.28531570001437        7.88476919549158       0.654009988810265     
  0.355608266524490        4.01134589644157       0.583793694665126     
  4.110381906607626E-002   7.55714477126811        4.50330067297664     
   4.27945393229900        4.07761443715068       0.674890675622824     
   3.91540896856737        7.67451792402554        4.51974275075593     
   7.90217009414975        3.78272617319616        4.48444847315220     
   3.92712905370896        3.68213321762916        4.50918631747632     
   2.11729530772762        1.88487824973426        2.57050351999835     
   6.07935503662869        1.92111392324405        2.57947394462376     
   2.18834725629123        5.82988831255388        2.55023849946893     
   6.18724732724480        5.84446423835470        2.60058513453838     
   2.13864825009369        1.82994756928299        6.46146520228950     
   6.15709951789398        1.92172114063171        6.42624555158567     
   2.12141675282395        5.86045677684626        6.44280073638877     
   6.17223828760752        5.91336706823832        6.42911731867233     
   2.34028436467805        1.37525350689793       0.557523668956260     
   1.85795358765700        7.82521832121507        2.92907353432275     
  0.116796069945413        2.18452960748199        2.23262146799008     
   5.80396950016289        2.13757156591681       0.688109589814310     
   6.43114825254913        7.82852705346598        2.34418967630859     
   4.01398656926425        1.66986780174683        2.91894283300813     
   1.86946702898642        6.11178724241977       0.596699936764965     
   2.42443539445169        3.86547387012079        2.19808360792070     
  0.210474104440179        5.47767799630160        2.75028200598854     
   6.37511526285884        5.53971219729145       0.582657472971752     
   5.88696130877812        3.90703594670238        2.89245950511905     
   4.09175419712423        6.17822542544510        2.35153907072653     
   1.83805421329631        2.26799187282871        4.48355279612314     
   1.78158260356073        7.78197804982062        6.14980249454117     
  0.238289903782158        2.14026589398055        6.73603212724168     
   6.53422197887672        1.75451587772034        4.47539640354063     
   6.53137522308762        7.83940981813340        6.80010760944857     
   3.94950263316959        1.56048051143021        6.07523504942141     
   2.50417709707760        5.65406433699262        4.55071527112745     
   2.41256517730949        3.85581029155023        6.72922529501565     
  2.411512800168994E-002   5.47771024945775        6.14539535370309     
   5.94641097091977        6.25711925870364        4.47529190828454     
   5.78464418611060        3.81756972353137        6.16052812978054     
   4.19611800885658        6.18023840522698        6.74746878545194     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.757013470662     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.301224223055031      -0.100585613396817      -4.414550413714840E-003
  0.442599684580249       0.133901094236469      -0.157724810294108     
 -5.322031660768953E-002 -0.213933979854853      -0.165811338689662     
 -0.156552849123667       0.139639673960661      -0.210965411242683     
  0.315155081940989      -3.265205549536414E-002 -0.769109963196420     
  0.302792736243017      -0.289390403074552      -0.127474925803193     
  9.604051130102069E-002  0.146662723856162       0.309015476494788     
  0.303102057498376       8.332278314123244E-002  0.444257523901136     
 -0.638355174164647       5.393809971092389E-002 -0.376809751646814     
  0.408760497222273       9.956826248687310E-002  0.139674267841400     
 -0.720862338572683       0.189748134443164       4.426434311595114E-002
 -0.179236974697974       0.442909821806509      -0.426962765425705     
  -1.05097400327251       0.681676800160278      -0.350638849476120     
 -0.254269633986858       0.100812579973944       0.578601336544607     
  0.166949977528265      -0.510732251253189       0.340232069516358     
 -0.978212162528277      -0.619061211599775       0.339558852361954     
  0.138344399753146       0.677961953544848       0.448466668552861     
  2.218301130664428E-002 -0.320174283877263      -0.210286887797394     
  0.639454485805107      -0.193962550264663      -0.181608272832153     
 -0.522542485844627       1.385622338167517E-002 -0.551915605728625     
 -0.173340617628101       0.180173503627091      -0.173658128743838     
  0.622520841014839       6.804025788107369E-002 -0.297829359161765     
 -0.160254629060180      -1.891505345867443E-002 -0.128920967196655     
  0.178559737042303      -0.194855525569753       0.156590260244866     
  7.626132574768955E-002  0.194969350415422       0.271507477519826     
 -0.260429324061445      -8.322208608206318E-002  0.574254093495418     
 -0.512068703296424      -4.758536626839499E-002 -0.114561206350595     
  0.386971230525458      -0.402881709619701      -0.341253833632962     
  0.121284119175379       5.016010331646525E-002  0.424531285557549     
  0.163900563887268      -0.416258998728998      -0.164045468454879     
 -0.294708610107575       1.039079321897453E-002  0.112688147846016     
 -0.326690361545884      -0.393334849008509       0.262690369609391     
 -0.455732151994387       0.601127569571461      -0.425278944284338     
   1.02505081204134       0.239329382981653       0.390308018914467     
 -0.240683319225954      -0.381725393712391      -0.291851738848644     
  0.295790161861350       0.210129130749941       0.281371061688331     
  0.743640073276163      -5.036117907969868E-002 -0.270654175799049     
 -2.208839643897369E-002 -0.159627234948624       0.793699316408237     
 -3.902282480493053E-002  0.238247948020185      -0.109374963620756     
  0.314899244733687      -0.122718919971119      -9.314793507024977E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.9865099842581        19.9671764620736        15.1256381574933     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.989270856437779        4.34247354053035       -2.27999288379757     
**************************************************
     Configuration num.     91
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.721892727046367E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00029238867373       0.129725158462522       5.348403947764750E-002
  3.866353016367941E-002   7.93713320794010       1.926019222316101E-002
 -1.578894596456318E-002 -1.621980794800086E-002   7.77120719687501     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.137502250284586       3.176692342088579E-003  0.907150673617074     
   4.19470895268541        7.95616040301456       0.913369616560050     
  0.223223260250085        3.88424526458313       0.909419563956166     
   7.89085503617073        7.69096956096023        4.90458702544124     
   4.19286982909781        4.10239866454446       0.942085008307841     
   3.83600673841477        7.73839703462999        4.81665105548594     
   7.80053759709266        3.70466216652484        4.82153940112121     
   3.87371406723401        3.67957483716044        4.83533622030534     
   2.02699820479429        1.88796281310184        2.80289507182727     
   6.01414726214206        1.89261791826090        2.92698245180804     
   2.00507613698257        5.87294914265097        2.86115529757019     
   6.05683803238077        5.90054298520506        2.93997942424891     
   2.00873312701107        1.85852831196210        6.69507521924434     
   5.97427599639349        1.89223257969791        6.79194174702970     
   1.99324684161595        5.81022180486185        6.68622238813591     
   6.08915538456903        5.83308588637522        6.79616019231992     
   2.17888858900903        1.31949628494237       0.923393466602598     
   1.70169986734857        7.82805661545164        3.18788541006091     
   7.94640793175855        2.32296544333843        2.62064154959923     
   5.63690816228471        2.06127822392483       0.921733341024349     
   6.39909718236289        7.97294364704936        2.66526179559603     
   4.04017598274929        1.58631520185423        3.08651330665968     
   1.60857860017091        6.02813295026434       0.914996551488799     
   2.29310796226621        3.89279612804333        2.43845759813042     
  5.014066850726896E-002   5.55599164484612        3.24668305912060     
   6.36463535774227        5.54679982341677        1.02220008139211     
   5.70985255875677        3.83881863302389        3.27342204599877     
   4.04076133186447        6.18312333071825        2.58139727187315     
   1.88287276618626        2.19724491238047        4.73021626242914     
   1.77715102723452        7.65786900939671        6.30752532563090     
   7.92341833502742        2.15521936242172        7.14414376375451     
   6.28328784864295        1.63760571217264        4.90164985169276     
   6.29582384140320        7.89779307184320        7.05968600497625     
   4.06967467541376        1.52745669982850        6.51633854976064     
   2.50967372743310        5.57393640447328        4.75557308198056     
   2.26219458225241        3.88645352527335        7.03923036773867     
   8.01291734127989        5.56328436787289        6.45996885322672     
   5.75686316220005        6.17916024132246        4.84521553344450     
   5.65784319067338        3.81423916189375        6.61264161389566     
   4.05534532374365        6.08530145333417        7.03811703746887     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.745371606848     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.502328401758160      -5.520015996185512E-002  0.142815070958427     
  0.453302148346155       3.179702113880922E-004  3.473443469611542E-002
  0.147923934939383       0.536508395937343      -0.205209487542935     
 -0.313687371675416      -0.139793815390828      -0.418024735528657     
 -4.284455908430317E-002 -9.423582607945971E-003 -0.122452620741734     
  0.265563337612065      -0.431467140685812      -0.162065688861247     
  5.155330157962034E-002  0.418460943620951       2.709081347076344E-002
  0.413058386934604       0.162927742796779       5.746426205614225E-002
  3.893966055990977E-002 -0.463788449648188       0.130658067736071     
 -0.413118844323822       0.231474574870657      -0.521299952718125     
  0.243159330748060      -0.276621776437954      -0.120894346176461     
 -0.108234097026031       1.846686119371794E-002 -3.655850420557323E-002
 -2.115841527673424E-002 -0.374769014300357       0.585627399179614     
  1.817084322319902E-002 -0.446460506188337       0.623590912466749     
  0.624745869936606      -0.727822146844756       0.455947969841989     
 -0.913109107338782       0.347906505019880      -2.410828436346073E-002
 -0.100780771630420       0.742187028105962      -0.172993840823840     
  0.174522699435267      -0.259528075336878      -9.065782068164661E-004
  0.427820587287485      -0.200080121019713       0.310938899691043     
 -0.104072405042825       0.430643499588085      -2.468271750159815E-003
 -7.125852611509012E-002 -0.612580119224539       1.221011928366706E-002
 -0.201065193218505       7.638916011634431E-002  0.197816872851920     
  0.138628552622089       0.332236461198117      -1.989945806396059E-002
 -3.209504417920171E-002 -0.359140192186949       0.359207535278605     
 -0.254082753726686      -0.314275868213403       2.573777737422261E-002
 -0.307484164016719       6.174541197592247E-002 -0.126634588126731     
  0.133499828561489      -3.806944771291858E-002 -0.257232876556414     
  0.214879919480737      -0.136320739504867      -0.235448503891276     
 -0.473068734532159       0.284891161292381      -2.871240727805360E-002
 -4.445433313883056E-002  0.725508992902879       0.456451540309444     
  0.313623543344098       0.170347782823065      -0.630694314646818     
  0.373820140904665       0.340511680318120      -8.881091125642333E-002
  0.327721692338722      -0.334965625471903       0.155342112890170     
 -0.528599378299120       0.297168786712171      -0.198951519591168     
 -0.511392628214418       6.789685347419080E-002 -2.686767639495624E-002
  0.162964114339387      -0.228886437380034       2.242555292612579E-002
 -0.244853054962446       5.048769428016522E-002 -0.168913634268543     
  0.210891355164644       0.136331846092537      -4.167849343097055E-002
  0.289635851572969      -1.624459841208215E-002 -0.538409168684013     
  0.224429015129369       2.170890281093907E-002  0.397914426457031     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.2064136124535       0.749321284965079       0.349744697024671     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.99647536281087       -3.38059376304836       -5.84869866508543     
**************************************************
     Configuration num.     92
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.754035621653502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97640068370031       0.198471428215490      -4.067932062853151E-002
  3.847923936082021E-002   7.91978045933751       6.856729894037950E-002
 -1.588702091728800E-002 -1.632055925506746E-002   7.81947899314811     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.170200685275258        7.68695554336965        1.54218601115275     
   4.27029832402512        7.76765526906127        1.43848159650855     
  0.240494218672237        3.62700705362491        1.43614956185768     
   7.89592295522876        7.43493119291905        5.34234219272129     
   4.12242244398184        3.80694455191272        1.41329648457349     
   3.82826932405803        7.45350571466180        5.38753552650259     
   7.84802437203849        3.63374399012243        5.33145679786312     
   3.94838319086443        3.46383838060768        5.35890650170272     
   2.07266932463323        1.58349651591370        3.40728962815554     
   6.02057240548840        1.76230377702489        3.37124448629460     
   2.00450674601833        5.60959499994246        3.36578607082241     
   6.07591748051441        5.71869291935852        3.37113622826406     
   2.04355372539903        1.59169733642384        7.30889418396220     
   5.97555123594554        1.72564550407969        7.24924899214509     
   2.00923524425212        5.53934900171474        7.33413134525341     
   6.04734063124378        5.69039131488719        7.35446144450231     
   2.27575905153377        1.27440831064724        1.48502858565754     
   1.87896303344061        7.52703550817176        3.84338602620577     
  1.181378607333603E-002   1.98446445177276        3.17080144924037     
   5.72432874299593        2.02808030170070        1.37365500406284     
   6.50525049347269        7.84672204764877        3.15589889477867     
   4.03921940164615        1.50233773401554        3.64286625565413     
   1.65719665462095        5.86046891813281        1.43490189470401     
   2.24864687832466        3.70134703546962        3.09409019673305     
   7.91899777024636        5.46687134171044        3.74777024470019     
   6.31900098183681        5.38218658155697        1.41204752010426     
   5.68091560876458        3.64200214703795        3.60852768829098     
   4.24778290842273        6.00942995250559        3.12615606728526     
   2.01677165483162        2.08440882879194        5.37202335744154     
   1.77920620029325        7.50727800316026        6.94667742480125     
  0.104263800041854        1.86995154995895        7.64197686152334     
   6.44767452646049        1.50726313890821        5.32299302066103     
   6.31630666908098        7.65025035621913        7.70091551044888     
   3.99094666327173        1.29888204526521        7.06301714594256     
   2.34695175909259        5.29231910592546        5.39850564631296     
   2.31268752205917        3.65813046584725        7.65152497473547     
   7.95187616889614        5.33893586953633        7.03405675341071     
   5.82133760153800        6.07719242236492        5.39996824028906     
   5.69561757185860        3.66757076927473        7.02412111295342     
   4.13959625290695        6.00886032709268        7.56246612597263     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.594773467412     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.159554325018832       0.613788003704406      -0.624696813942823     
  0.128394429698001       6.920538872997598E-002  7.144417671340811E-002
 -0.141268495506423       0.230190715174463       0.207552798751993     
  6.888423148761519E-002  0.428334480088909       0.385539944830666     
  0.486415517977288       0.253984068516142       0.537358918554899     
  9.070942519352185E-003 -0.123402635368581       0.173225056426495     
  0.377345657911742      -0.564376356115888      -0.127482891300722     
 -0.340875571535134       0.368845982845790      -0.398386657790465     
 -0.279336729017589        1.06027935853358       0.338684331997203     
  0.289064519184235       0.464482514064485       1.429614037039189E-002
  0.563654294364395      -0.529641640522452       0.739697692828517     
 -0.356684891740869      -0.247747547680323       0.253370714841465     
 -0.133440367008939      -4.670536876085245E-002 -3.991306366957304E-002
  0.686685308275858      -0.337026415382388       0.313904319116876     
  0.228547447834636       0.652541091240890      -0.407376597434909     
 -0.224992232183215      -4.045280711137244E-002 -0.435221368938463     
 -0.101116540447251      -0.130557316560774      -0.430859447436836     
 -0.554235685801361      -7.840170663232215E-002 -0.411943530242937     
  0.633369781526181      -0.453699345537912      -2.752649472732440E-002
 -0.235496440971391      -0.352423952164290       0.274415046929823     
 -0.539320322782344      -0.743689047822511      -7.163982365004078E-002
  0.287890620713081      -0.581531445852730      -5.336848123669252E-003
  0.295599995513123      -2.925406919816188E-002  0.200041942177253     
  0.323469578678652       5.531998363005124E-003 -0.420074734936032     
  0.390488798504412       0.108576944704896      -0.232916998652834     
 -3.854922902337558E-002 -9.704243094714657E-002  0.283858116743176     
  0.118374745738858       0.278313264126424       0.406631101849495     
 -0.956380970738885      -3.670391518891602E-002 -0.236154875835160     
 -0.961598127588001      -0.397440680133551      -0.155516981399057     
 -0.134583599783801      -0.298441615428586       0.369292402042951     
  4.911665304152845E-002 -0.269759054113461      -0.370255744976383     
 -0.413620818277515       0.164654417248705       0.201309392192687     
  0.330207374508244       0.513767965252247      -0.208410208844360     
 -2.121508259612960E-002  0.337409969839282      -0.133219922703466     
  0.143502978706644       0.141321043452496      -0.257047202481802     
  0.192599951388887      -8.791587938575600E-002  0.184077822372810     
 -0.162679757600741       0.374409437725907      -0.165781220750883     
  5.380242825277304E-002 -0.250487462210319      -0.119435252037138     
  3.852863959162157E-002  0.108358446137598      -0.128473549639504     
 -0.286539359990437      -0.457278581885105       0.389455999827167     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.86598683344294        3.98266422756540       -5.23571651771849     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.32845714522618       -3.13616604937456        6.91585164746496     
**************************************************
     Configuration num.     93
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.754035621653502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97584055366884       0.198963596619823      -3.663192954864840E-002
  3.847665528930131E-002   7.91951911232698       6.921517445518766E-002
 -1.588739292908918E-002 -1.632094141863965E-002   7.81966209471803     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.166308425694455        7.68444402219844        1.54771780966645     
   4.26909028678813        7.76663072676856        1.44025508414204     
  0.237992608210146        3.62548181328234        1.43406671688654     
   7.89566198533343        7.42879420515834        5.34306196922909     
   4.12291216478000        3.81231512618418        1.41719333241249     
   3.82490166937840        7.45255450336808        5.39695329252131     
   7.84729192046777        3.63492401097338        5.33556647968270     
   3.95049528653330        3.46808458903778        5.36480735926743     
   2.07047143169280        1.60047511086844        3.40805469784963     
   6.03250388369386        1.75324505769077        3.38328554929423     
   1.99568379600343        5.61621636328473        3.36510515434980     
   6.07449002785125        5.72044046935529        3.39174023181386     
   2.04686487850228        1.58826818213384        7.31402769099230     
   5.97162301660333        1.73055656394411        7.23881022088486     
   2.00361088742892        5.54353227484113        7.34213832205569     
   6.06033106644125        5.68089799370127        7.35518266216540     
   2.29755218358601        1.26991594376165        1.46685321341503     
   1.86752200472432        7.51889053200749        3.83172914751652     
  5.500049842086726E-003   2.00200253522096        3.18739838222522     
   5.71019187547171        2.01862703131254        1.40239409096725     
   6.50262653177334        7.82536519999462        3.15076879513593     
   4.02561077819641        1.49735817553378        3.63621359651111     
   1.64406919822117        5.87299304088843        1.42363493536205     
   2.25928427234323        3.71629644507296        3.07612854403268     
   7.91158447133736        5.48435586574961        3.75164477747421     
   6.34244197964482        5.39816131217969        1.40644307627271     
   5.66728327417946        3.63983100702667        3.61127413166092     
   4.25144969354110        5.99303883637120        3.12239408734507     
   2.02493293938871        2.09650026698598        5.36289757491012     
   1.77932432241038        7.49787074058766        6.96047695406617     
  0.128134208149642        1.86818589744931        7.62671447735252     
   6.45695422252916        1.48959070826818        5.33573185719201     
   6.33501220140673        7.64959153893641        7.70250856371692     
   3.98042457140090        1.30132957962127        7.06955773976026     
   2.37047661898752        5.29631248991521        5.38049435851272     
   2.32045512278272        3.64989720502947        7.63705861318850     
   7.94307997693234        5.33152935145786        7.03565264016110     
   5.81194560767949        6.08697896969399        5.39775695603045     
   5.67907374701157        3.65911210231879        7.03635048267918     
   4.13892816319166        6.02595974582889        7.52515201737144     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.542551689832     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.167263707492048       0.623447302401164      -0.719357035169296     
  0.221711902278123       6.706323241457708E-002  8.560302324698019E-002
 -0.100360854989182       0.242154570098891       0.183126063820930     
  9.712596175854704E-002  0.493269265688703       0.474319739008767     
  0.516537053728824       0.154682202544573       0.585487345160281     
 -1.821691930132237E-002 -0.109243353417611       6.798175057223201E-002
  0.445617357095559      -0.639793556653351      -0.161411460780396     
 -0.406279637405652       0.393739992727519      -0.473597492541559     
 -0.166668218978101       0.837957844354455       0.230888077039499     
 -4.159992871890634E-002  0.490992071694264      -8.390183018381232E-002
  0.670389156920078      -0.561967693235395       0.684546637070779     
 -0.483977417454849      -0.279605023112063      -3.034008997874347E-003
 -8.397704392382159E-002  7.599387145409506E-003 -0.141549576406424     
  0.668549467333475      -0.570420372252543       0.647061676334485     
  0.401022609537580       0.529677737866814      -0.633259235068499     
 -0.550622913248431       0.237670990879689      -0.455399582559008     
 -0.290450988638828      -3.256533139857182E-002 -0.261831413375831     
 -0.532139125447651       3.377248170372258E-002 -0.388440926391895     
  0.747860603318565      -0.482060779630399      -0.100481896461754     
 -9.075707792293711E-002 -0.333318876038487       3.418366506746261E-002
 -0.565133029676724      -0.497024279452695       7.955669646870113E-002
  0.413215491484343      -0.575626215507982       6.548304625150632E-002
  0.362952123856837      -0.182234310293939       0.399634881348975     
  0.177344276154352      -4.102992447625625E-003 -0.410443496355021     
  0.541905616861678      -7.538541211479317E-002 -0.143907175741742     
 -0.127525916845854      -0.194389836619670       0.406572480166909     
  0.271387884494485       0.252883805706911       0.451377526870750     
 -0.991939126849335       3.788308960425397E-002 -0.289140407930821     
  -1.06555028939719      -0.463447540902132       1.433951254129245E-002
 -0.188453269374728      -0.208624623501960       0.247805599624827     
 -5.777095674698950E-002 -0.164975155440516      -0.257336520647115     
 -0.461093418790022       0.282721953574521      -1.324969861928726E-002
  0.243818354539970       0.556038796788882      -0.254919815570718     
  1.449709701033674E-002  0.275833651747724      -0.185084483581404     
 -6.005266854383722E-002  0.181128488547928      -0.142845632017386     
  0.129150720861578       8.980719577691879E-002  0.273770678907451     
 -1.305696465546357E-002  0.300774704384505      -0.238351015266134     
  0.188358350001256      -0.357124748172287      -6.862120772303888E-002
  0.184597623143323       0.184236375489898      -0.135892870562341     
 -0.162828998185206      -0.540838591659168       0.631807315356759     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.14564223668505        5.22276934323967       -4.12263797454290     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.46547477651751       -2.83317833416803        5.37502754186672     
**************************************************
     Configuration num.     94
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.754035621653502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91886960166496      -6.778650469136156E-002  8.780063973226673E-002
  3.894432686032884E-002   7.95739317051947      -7.077313788649608E-002
 -1.591947966433358E-002 -1.635390376513757E-002   7.83545495878897     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.283337505304717        7.48148633035844        1.20902408015067     
   4.25355981277099        7.21405341391021        1.51109325448434     
  0.518509146588057        3.42997977280727        1.36955581407730     
  0.131081822382929        7.08579096624083        5.17480923747768     
   4.36371961046947        3.40318481274234        1.46707315723953     
   4.07774242910642        7.02365262200837        5.36808581492164     
  1.916676217325601E-002   3.17157739781878        5.28645062679751     
   3.98174589259055        3.04351370283326        5.35324921935516     
   2.12211532156476        1.23593995173040        3.36471897130328     
   6.06460602105686        1.17438372742346        3.42172128137003     
   2.20997255136935        5.28856002466115        3.35756227346279     
   6.19677190487803        5.16791137001122        3.37521389355180     
   2.15496034046239        1.18277042086630        7.32660940291750     
   6.13097902231095        1.22842165159567        7.30528118159790     
   2.19352731796758        5.24279787860968        7.28309065768074     
   6.14138363561227        5.15631623724085        7.32785832994107     
   2.37836762426217       0.816436268076469        1.53029313329597     
   2.04022268779674        7.06153496576322        3.75654983051553     
  0.145147632642857        1.45466145370809        2.97948292232375     
   5.66515712995853        1.35071994342743        1.53863847214598     
   6.36123912137676        7.21572982956114        3.16950979561999     
   4.15505210900782       0.981654782545127        3.82090032996997     
   1.85111707087791        5.55806841080463        1.32477849823042     
   2.38169232714439        3.30289448406974        3.01281047123275     
  0.234112972751410        5.00788653621906        3.64489411084625     
   6.42055185002314        4.81871852890605        1.33914777576171     
   5.84215161611397        3.21182235890569        3.63663807324361     
   4.14987234305932        5.34310875923921        3.07888408689050     
   1.70607495102121        1.54882951489008        5.24620820493616     
   1.88616757957624        7.22666285300210        6.96653720877076     
  0.266400836427037        1.55145360654116        7.55767391112783     
   6.42218966584885       0.967715845136031        5.28056450299111     
   6.38716799957888        7.27406766401911        7.56657219633202     
   4.07060564108132        1.06658573744322        6.80737292210431     
   2.57927669073347        4.86970845866553        5.32012414477422     
   2.38260941276211        3.24490189674539        7.68936140096997     
  0.216318387009283        5.01448746528870        6.79286289746063     
   5.94763825251406        5.51250100836525        5.39979122698677     
   5.83379237003098        3.15304552010761        6.98627920630244     
   4.16254787070629        5.53173496786393        7.61077427903453     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.397419104855     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.330241040101906      -0.125733364648902       0.569532113683571     
  0.324868405438616       0.598879699534570      -0.149772000475164     
 -0.516605069826936      -0.479287733833837       0.300548176399193     
 -0.476785116792735       0.270170131511721       0.470029356345928     
 -0.446236260068668      -0.591888411997724      -4.721510778524719E-002
  0.173851199601827       0.509543526589797      -6.462602111351129E-002
 -0.185802256121650      -0.219729216604225      -0.338011774700039     
  0.516367866205860      -0.555770939465154      -0.311358014683424     
 -7.271107062443967E-003  0.237174476441088       0.771086864800428     
  0.382738035418692       0.591668530441004       9.339267060455142E-002
 -0.213819816440246       -2.04869121342740      -7.492012833465812E-002
 -0.249549748909321       8.631584878300083E-002  0.253616259489777     
  0.420042072820358       0.977541513547672      -0.707459850032334     
 -0.530945947085862      -6.309006430427225E-002  2.635557370430941E-002
 -0.190831380253036      -0.203263102148219      -0.649069249790701     
  0.313869652311528       0.503286289694573       -1.03382023284149     
  0.303890956048463      -0.169133237296933      -0.405525925663022     
  0.221132062117108        1.40640086727867      -0.274987082923100     
  2.137085667775819E-002  5.693542077219934E-002 -0.244100917173362     
 -5.309066434986671E-002  0.165559689496000      -0.351338842009230     
 -1.719102303054210E-002 -0.725630554283510      -0.587153011995884     
 -0.740454333389996      -0.135853851841514      -0.413988414110133     
 -0.129856366970466       0.247565292058285       0.425020221699242     
  9.301548216421096E-002 -0.105376135307544      -8.975591367362205E-002
 -1.048863391959527E-002  7.853883985184547E-002 -0.261988458253788     
  0.131013684739109       0.230172370352900       0.430743149733618     
  0.201778515018427      -0.447534173454368       0.112081181197132     
  0.547819511208941       0.658706845630927      -0.228394791070307     
  0.617336994486042       6.936494969000090E-002 -0.100407049781240     
  0.232994283653747      -0.373771996266915      -0.179840583321024     
 -0.803064121939972      -0.109910832496995       0.395924060057487     
  0.510186685464935       5.191789232505193E-002  0.477297910076513     
 -5.516683206883327E-002 -0.448450522384843      -7.695529044021544E-002
 -0.294825298703628      -0.484098289263200       0.840391831863118     
 -0.310351777946024       0.688324267321070       0.552794005759977     
  0.497527167619274      -1.997058812669396E-002 -0.267221600500025     
 -7.345955798192175E-002  8.899829374621408E-002  0.847191326879697     
 -0.240592315593527       9.249780724331282E-003  8.321464531823028E-002
  0.209423212385146       0.145256877344942       0.287397243586956     
  0.141975596915360      -0.289344817342199      -3.812111735593572E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.57246123064037      -0.508022585940504       0.529980479017538     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.73665169108965        8.99398659010550       -5.02333049803736     
**************************************************
     Configuration num.     95
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.754035621653502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92236913609765      -7.616922562291467E-002  8.160305443830472E-002
  3.895450375870606E-002   7.95952627435222      -7.066214081036543E-002
 -1.591838513012521E-002 -1.635277936235759E-002   7.83491623681619     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.288231104520424        7.48457327844883        1.21449777170737     
   4.26375304437700        7.20709035396301        1.50514513099380     
  0.521737947281836        3.42682431405801        1.36894835317131     
  0.136194987409981        7.08887651025882        5.17622707654006     
   4.37554058388388        3.40010064265827        1.46395471458596     
   4.07587541024239        7.01260654334902        5.36399180641650     
  2.470082562706961E-002   3.17578192565012        5.29238125564953     
   3.98291666299198        3.03495571314909        5.35776541945929     
   2.13102272980756        1.22158614436838        3.36976276580269     
   6.07171770793390        1.15262347601165        3.40794603565706     
   2.21093651575646        5.28313453044392        3.35525171737079     
   6.19853915522477        5.16582972186662        3.37538884186877     
   2.15219343387438        1.18041336221637        7.31994697521456     
   6.13255738811290        1.21483396338238        7.31000885050749     
   2.19668669906016        5.25219434749516        7.28392584343591     
   6.14421728944363        5.14632442165299        7.33328673520905     
   2.37914457716623       0.800974043913333        1.53929100315551     
   2.04581655473686        7.07868076428500        3.75096131788567     
  0.166608451553230        1.44698778533704        2.98768408416112     
   5.67160344036907        1.33854236103724        1.54914940384728     
   6.35535120707663        7.19351382436187        3.17752194567022     
   4.14658644850742       0.974813424428895        3.81525804675164     
   1.82569026959334        5.55848579206905        1.32989774638735     
   2.37437910707883        3.32091239415697        3.01804710409580     
  0.229659318832735        5.01305591250478        3.62097769817666     
   6.44250699998820        4.81724259388775        1.33210452644426     
   5.84741269774546        3.19925699127522        3.62759562956412     
   4.17191157976105        5.33044538856416        3.07942721953662     
   1.73495177968388        1.56482058971520        5.24002427517924     
   1.88362753067057        7.21385001445220        6.95790400960248     
  0.262589552521917        1.55362595873936        7.56115392639781     
   6.41899359781026       0.962074875178959        5.28521994941993     
   6.38926700151802        7.26167632752829        7.54904243890908     
   4.07630956132815        1.07328451614514        6.79322335901591     
   2.58185788741732        4.87183248401797        5.30669861665176     
   2.39523911414377        3.23490237429597        7.66336116370903     
  0.215970414421187        5.00269034829284        6.79249312126872     
   5.94700758407020        5.51326556889133        5.37570583138184     
   5.84167516258301        3.14878985602396        6.98339509221643     
   4.13529296779012        5.52846870041551        7.58981720604104     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.396165400620     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.346876320154038      -0.190374237803736       0.564082496812618     
  0.225882835980769       0.598933120730192      -7.757152516694249E-002
 -0.470634559351116      -0.444731549358175       0.310087526653151     
 -0.583949578247206       0.236972974031973       0.414092224868436     
 -0.490238257802175      -0.630321838513525       2.633951215233658E-002
  0.253802056241725       0.581294727216604      -0.111545173997938     
 -0.216113701001920      -0.285259300530800      -0.449850709970015     
  0.529855328844099      -0.501388935623335      -0.404637041464895     
  2.611274311578946E-002  0.316444710857759       0.748862891653344     
  0.335127206531974       0.759914323201388       0.538468836289303     
 -0.200466232870021       -1.77057763700342      -3.642876870727849E-002
 -0.204021025409586      -9.178071444844191E-002  0.246499362276174     
  0.542105466795698       0.971558084696697      -0.687738194437176     
 -0.530930528086818       3.153633969430290E-002 -0.146719108573123     
 -0.358967634420557      -0.408869306515131      -0.718593948143318     
  0.321481899828649       0.554389311495656       -1.35669426025934     
  0.363432387056567      -0.144044971561103      -0.519710653563239     
  0.202428927254806        1.03556620066557      -0.277306998524289     
 -9.566655566294550E-002  3.139305096898214E-004 -0.261996827050153     
 -6.658023917170688E-002  0.123151209039502      -0.579175094315976     
  3.535675594175997E-002 -0.574670473436995      -0.699875370281249     
 -0.648628971791033      -0.139986504098277      -0.463718084417647     
  5.391262583138949E-002  0.219042617661830       0.357663332249291     
  0.160085357821617      -0.258939495873908      -0.214795626277916     
 -6.196155265771611E-002  7.737622891081802E-002 -9.256711892537518E-002
 -3.301643174249044E-002  0.215916384057354       0.574281663490490     
  0.242528721720445      -0.363188088091511       6.644753170169983E-002
  0.392275444129682       0.712297887299286      -0.360703653351126     
  0.458530999771279       3.494814768154163E-002 -4.568872715978213E-002
  0.213547982276709      -0.175755627031591      -0.132633526689808     
 -0.745825034858721      -0.165867512647242       0.359140237581591     
  0.598391038885782       2.038864859009939E-002  0.300716553985155     
 -7.190666491444460E-002 -0.466840586308862       5.100789586701221E-002
 -0.340697142695718      -0.626708243180697       0.985038835088012     
 -0.363363457118546       0.724720215679581       0.564739813213134     
  0.425065931820717       6.754824448785213E-002 -9.305645546329627E-002
  7.434318743089390E-002  0.163535573483184       0.825360066665822     
 -0.159604924785110      -7.468306404556090E-002  0.282447260544651     
  0.187962190033741       0.160130507592900       0.379593069035995     
  0.322398417470028      -0.258269435960147       0.129768619941803     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.87084438114068       -2.94219015566161       0.178498294684775     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.72703149584461        8.22561524764975       -4.57364827528835     
**************************************************
     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
--------------------------------------------------
  1.754035621653502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92581434710933      -8.392034495531089E-002  7.514981472660230E-002
  3.896243036984572E-002   7.96169254459235      -6.935799238924636E-002
 -1.591594163341041E-002 -1.635026918546754E-002   7.83371356506814     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.293049187602635        7.48751598964720        1.22178813139684     
   4.27392021349363        7.20177344586399        1.49956839855852     
  0.523983080299623        3.42278273931197        1.37006750027716     
  0.140150021408542        7.09183429151853        5.17907394521630     
   4.38699739807750        3.39577652614720        1.46108745416674     
   4.07438548949228        7.00231307653520        5.36028595212403     
  2.994045448251688E-002   3.17863103447769        5.29778348609181     
   3.98468718178270        3.02592263769484        5.36165002249482     
   2.14090658906197        1.20849771706640        3.37815227618188     
   6.08061070286123        1.13496458523224        3.39548441896424     
   2.21169068289828        5.26991569247854        3.35391683683557     
   6.19955507213192        5.16427259847013        3.37801415069520     
   2.15023140402932        1.18169971627344        7.30925593135503     
   6.13269363279340        1.20164527610742        7.31374141660686     
   2.19866525038359        5.25981128793979        7.28170036669033     
   6.14855015475663        5.14003084456679        7.33294956038288     
   2.38498278807435       0.782849555586695        1.53989417095374     
   2.05326061176933        7.10417666988434        3.74354088281329     
  0.186834569375668        1.43677779136484        2.98792043328898     
   5.67547157545653        1.32690467384845        1.55326737383839     
   6.35163292278037        7.16339356536445        3.17539932321307     
   4.13016277739762       0.968869234536181        3.80166318057915     
   1.80141948808964        5.56196847967408        1.34026186777443     
   2.36854698354884        3.33807253879819        3.01968332409838     
  0.225833015187209        5.01783256749558        3.59409533968814     
   6.46441759346289        4.82027430107323        1.33450158452643     
   5.85594008498605        3.18524863468363        3.61886206197435     
   4.19885968582722        5.32568011888020        3.07551420643744     
   1.77090642006657        1.58225263266261        5.23466408021975     
   1.88494740378211        7.19876392265656        6.94799631407848     
  0.250869826887592        1.55554402231786        7.57037979063041     
   6.42469883213505       0.957394394715418        5.29380240900740     
   6.39232223632448        7.24518527303374        7.53612805294561     
   4.07506877731432        1.07196070481863        6.79371095861103     
   2.57994731752979        4.88461900908442        5.29788236442784     
   2.41428549527062        3.22666643808556        7.63520813576722     
  0.218784111395063        4.99443512182088        6.80433385719506     
   5.94308553591086        5.51278578384705        5.35453942866555     
   5.85608221286699        3.14598408048723        6.98618142232444     
   4.11441225538445        5.52258083556792        7.57021990228101     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.477707588958     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.338160494799194      -0.277372585747064       0.571895057817709     
  0.130496575622137       0.582559469077060      -4.680441125318698E-002
 -0.462783344269310      -0.359617913858269       0.275277255547732     
 -0.601361269200774       0.182832672994611       0.343906076766031     
 -0.485862441917489      -0.629948785866681       5.587146690811029E-002
  0.255095476753890       0.653171370669190      -0.158965255765782     
 -0.235436467233998      -0.297337744856418      -0.489699772342787     
  0.533096879473351      -0.407457873711666      -0.432180756758276     
  6.588808628257063E-002  0.287113879754804       0.507782126086909     
  0.272457391049447       0.808567590755711       0.840904668287036     
 -0.186400231501626       -1.19334892333038      -1.221147096925180E-002
 -0.128359254491583      -0.259428550018597       0.152305440305343     
  0.558478302320864       0.883629463429738      -0.579343431232797     
 -0.506903124158953       7.336501917284054E-002 -0.242109314321405     
 -0.509942109785698      -0.565567291060155      -0.665458279600123     
  0.332662354605927       0.560316930129027       -1.38481314567781     
  0.356508598399947      -3.450433926436700E-002 -0.516644623200502     
  0.144086651355164       0.527381337803421      -0.249751265683072     
 -0.168191616287118      -1.032274341521960E-002 -0.197999255799349     
 -5.585560311649252E-002  9.946698081381736E-002 -0.739940546907574     
  8.144560483646238E-002 -0.264004389789991      -0.699895522529080     
 -0.444104749970417      -0.103467461788258      -0.409381044754227     
  0.260851915887108       0.136179127640307       0.261925469560005     
  0.234182252961604      -0.443313782327669      -0.272337534010291     
 -0.140415157615645       4.695017420147426E-002  0.149818028030202     
 -0.194765244488223       0.164403621040733       0.601730754009083     
  0.254276719840004      -0.270185413575768       7.651421099251736E-002
  0.176745047829204       0.663782048418374      -0.403059210034071     
  0.238276796443964       4.923922563248662E-002  5.659719888543035E-002
  0.165574013641686       8.179324308534844E-002 -0.116263507671243     
 -0.551252508794528      -0.209064622197177       0.254870060086408     
  0.606897488780553      -8.237482082865942E-003  0.102168275256685     
 -0.101388341793987      -0.434079810522706       0.104765441361915     
 -0.272280619805806      -0.681587332278293       0.991034436286406     
 -0.327935671144856       0.612047031384719       0.472706089736800     
  0.309914367120718       0.128226682377614       6.709797987100560E-002
  0.154793136787730       0.169730324196223       0.687561953277314     
 -4.103943828966982E-002 -0.165182504078556       0.381069909740913     
  0.109914253966142       0.150764874925265       0.384875708827997     
  0.481903365501891      -0.217058152294844       0.262509724786441     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.88961966894592       -6.02403958218854       -1.56037543809869     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.3198480737043        7.22510627833216       -3.94784779944254     
**************************************************
     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
--------------------------------------------------
  1.774160947178639E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94416095898698       5.030292203476668E-002  8.036999014581032E-003
  3.871685099065727E-002   7.93069196962230      -2.265282986535595E-002
 -1.591244632730214E-002 -1.634667849796566E-002   7.83199320055870     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.578299831822221        7.42894147467125        1.41359707057767     
   4.60506021264223        7.35140834924291        1.60581718679928     
  0.622550499174170        3.25238777518836        1.54545934890790     
  0.269497213065684        6.82737795330319        5.30198472505572     
   4.55253356376170        3.41308701760807        1.52093996496175     
   4.16925274356636        6.93727525778829        5.49129020035737     
  0.144756972213619        2.98715017713980        5.39275106695752     
   4.13668645317473        3.01285529388271        5.44688658403020     
   2.41517772799883        1.23071442198082        3.53884182567348     
   6.38489809285247        1.22220164096320        3.51716372229503     
   2.45261596822126        5.14231943835176        3.45721876024613     
   6.34936694306315        5.20385805528238        3.50382250165126     
   2.39183204434165        1.18996524757179        7.39844506749753     
   6.28902234463214        1.09854214319514        7.43469038694196     
   2.36211249777966        5.17429695630432        7.44761220346553     
   6.34075617855444        5.14896252191202        7.40205045719622     
   2.57098597863766       0.944491689163500        1.59027896800767     
   2.18618019349353        7.02772561195976        3.68922330962157     
  0.380350189098590        1.54629216585850        3.19710114479401     
   5.98748605624608        1.39200692678748        1.53102388047638     
   6.74799847640353        7.14586822398719        3.13106243870828     
   4.37197281159811       0.923843950374957        3.78501542485322     
   1.86062510053875        5.50747436176994        1.44503055304318     
   2.66592135495401        3.19484077909291        3.17100512774993     
  0.383857862925486        4.81411317388342        3.75435847423944     
   6.65906285026446        4.78157604938312        1.48617357197053     
   5.95244594654721        3.20415369939072        3.79886873502584     
   4.42455119712061        5.44740756217578        3.06646737226119     
   2.11740355605624        1.60053421870585        5.36994287849117     
   2.04805513039785        7.17805169520184        7.12136354984108     
  0.448039034973885        1.43659623760201        7.69763951960896     
   6.67594611120135       0.786780166819426        5.43900968564598     
   6.59473042046111        7.08746407443340        7.65307647397470     
   4.32891989588487       0.901270900033839        7.03496476693194     
   2.77386277229446        4.97171307003455        5.50409487295662     
   2.69571898987462        3.21058549838645        7.72678148508597     
  0.337966253335099        4.79162886235258        7.03262735459181     
   6.06954567147792        5.50486341045282        5.37180158811683     
   6.06834102993472        3.16634575492535        7.05948897759281     
   4.38038545494295        5.42464834704696        7.67401784466979     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.502968713103     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.315466965282070      -0.393262563613756       0.355779132322803     
 -0.495870914109548      -0.257772946125397      -0.327640311410145     
 -4.228627384314634E-002  0.595288276056007      -0.525002885279611     
  0.300207910159567       0.198287694699538       0.559950261340716     
  4.822374193916233E-002 -0.387457615702554      -0.101639775779626     
  0.302000827680457       0.812462468706015      -0.128230432770681     
 -0.279645880035795       8.355827289986650E-002  0.606036263030303     
  0.898362620242511       1.575818589227258E-002  0.309459072670245     
 -0.242053464089492      -0.614928904813172       -1.01185451685878     
 -0.651290325764589      -0.271430998221399       3.967586646219111E-002
 -0.802573325199335       2.485781978677874E-002 -0.402931120009747     
  0.424457088479106      -0.698802687418845       -1.18482944248621     
 -0.293735423169123       0.245150018827622      -3.088846731982964E-002
  0.569519879874258       0.876390333557740       -1.11050837689443     
 -0.347336143335389      -1.489653770943816E-002 -0.325674867849044     
  0.353414247541274      -0.331312722744731      -0.194400103670132     
  0.497712911378400      -0.301197090716760       0.114569346977593     
 -0.109545336680043       0.915952503935949       0.519663721223788     
  6.319578672081085E-002 -0.374886025393300       0.244670484909376     
  9.920081098742055E-002  0.211944757352518       0.166048829570361     
 -0.321736154034653       6.302200207036660E-002  7.228525757377530E-002
 -0.151209481915708      -0.229767595679293       7.810079837322256E-002
  0.908469417087715      -0.970088386778094      -2.299376837767322E-002
  0.295812885980600       0.626429356275254      -6.654801818797805E-003
 -0.235406449423166      -4.770913249736338E-002  0.371499698735776     
 -0.472891368321435      -1.948559682489185E-002  0.403319734226667     
  0.518088542027805      -0.159440881600384      -5.330256284355193E-002
  2.799089381786017E-003  3.563964069856185E-002  0.244907059156669     
  8.446461701951373E-002 -0.203244784466978       0.495007887345865     
  0.296725154357569      -0.563333845624262      -0.385796582547832     
 -0.419364614995409       0.137936706404503      -7.297065264358270E-002
  0.158067644524642       0.707808601165335      -1.928407063442017E-002
  3.472573373820130E-002  0.234466071216702       0.280417410238329     
 -0.438901490621352      -3.816592056278612E-002  0.369200966184830     
 -0.270694860210926      -0.133766387866931      -5.416118129461069E-002
 -0.151467022258065       5.005303552831143E-002 -2.923853683097563E-002
  0.175172039974353       0.255826616180074      -0.266609772386162     
  0.111939537253387       6.432038269869293E-002  0.488979380526434     
 -0.226259531766702      -0.300218262746009       1.379630544811137E-002
  1.456908609567976E-002  0.228814572265617       0.449219475145916     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.05038092837425        4.25503346476288       -3.02811081722744     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.79844863280187        2.02719089354445        3.55533377802602     
**************************************************
     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
--------------------------------------------------
  1.774160947178639E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94656436862113       4.435142920475819E-002  1.111756675445995E-002
  3.869033300360573E-002   7.92549242660005      -2.207685617826611E-002
 -1.591031731079818E-002 -1.634449138307318E-002   7.83094531373852     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.581575465602380        7.41941201433687        1.41609502689649     
   4.60006738926203        7.33608622166614        1.61442898337093     
  0.634748940156743        3.25615545118305        1.54956997917303     
  0.276407725198588        6.82721052881697        5.29985340400766     
   4.56628290856710        3.40113057377238        1.51848203181635     
   4.17249349040057        6.92675389360098        5.49258190642892     
  0.143328373415984        2.98686177823298        5.39458957475586     
   4.14167182153623        3.00480286060241        5.44759937612558     
   2.40525472245971        1.23096300198900        3.54299131262183     
   6.38885996069514        1.22241690953786        3.52534288897234     
   2.45438988998906        5.13680765041562        3.45324874305881     
   6.35357363072041        5.19544087403853        3.50205783344115     
   2.39280196423636        1.18862655096496        7.39653790714412     
   6.28905602484243        1.09542926064248        7.43749687289104     
   2.37382430019572        5.17139620221932        7.44832532050111     
   6.35985598620671        5.12837628372918        7.41141243496679     
   2.56272226599617       0.944381527830695        1.58807301553746     
   2.19182584323606        7.02683179800126        3.69002482191622     
  0.363934461861419        1.55221919415166        3.19098221221110     
   5.98604440813781        1.40080514866898        1.54204569105387     
   6.74075523762134        7.15007469040300        3.13585363076501     
   4.34176724541036       0.895245561176578        3.79369669416464     
   1.85688993201723        5.49485553624770        1.44758134077003     
   2.68383687373577        3.17400321450917        3.17336471997437     
  0.381174250121341        4.80947417348031        3.75570007566799     
   6.67797367243087        4.76319526873719        1.51072260047282     
   5.96313053175413        3.18559240721241        3.81314134140997     
   4.45907045961135        5.43077259497331        3.05884867836573     
   2.13258564630069        1.60821845136458        5.38255906386652     
   2.04163460499311        7.14786799967901        7.13364764104569     
  0.427902489811401        1.41059072345960        7.71029543797690     
   6.68622137205804       0.801655212551806        5.46422627120048     
   6.58590221357264        7.08062117514527        7.67099792085614     
   4.31409385633766       0.912810999604419        7.02644049927661     
   2.77020205524740        4.96117913445491        5.51065692405394     
   2.69348123149476        3.22682377198165        7.73975441929227     
  0.358687620040279        4.80871150149782        7.02397641919416     
   6.04955919099874        5.50003898170304        5.37580455210073     
   6.09707884855130        3.15506361118293        7.06640171235443     
   4.38932126229960        5.42354585772506        7.67371586218886     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.538686541899     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.406968550892006      -0.360252063869480       0.330634768371190     
 -0.406961441217011      -0.120928227454318      -0.366805593832506     
 -5.630671914225907E-002  0.452779090267129      -0.565981959194072     
  0.216174449973332       0.139014156385234       0.630183815802989     
 -8.533757565672177E-003 -0.375398138528949      -6.261466808939181E-002
  0.284575268944772       0.824690263284320      -8.975579482274107E-002
 -0.217691124906385       8.821481173931418E-002  0.629105800924051     
  0.914413289533146       6.096387265096227E-002  0.296810671091034     
 -0.151470724478116      -0.680267574950700       -1.01623165631954     
 -0.799344093271809      -0.354260630993239       1.397672194696282E-002
 -0.681086951017078      -4.569842934687134E-002 -0.333445828147605     
  0.525786667744694      -0.687536320888218       -1.03752542209571     
 -0.458888535287664       0.192680014672475       6.829239973832690E-002
  0.593824991856720       0.795530681433599      -0.950299337404826     
 -0.398480140523232      -1.847140587917809E-002 -0.279564899228211     
  0.236811364267889      -6.417558605969327E-002 -0.222342741781846     
  0.512261860448408      -0.302316169111616       0.113791905106483     
 -0.168899038035583       0.872539778796251       0.507887834920932     
  0.343887470295442      -0.384245169865504       0.367074126501561     
  1.670838358029616E-003  0.103212146530186       1.698250394140034E-004
 -0.270541220493354       8.848879003377372E-002  0.143211726292735     
  8.214904709374757E-002 -0.109012351880397       6.442148904711024E-002
   1.01144111399113      -0.949712997516771       6.430695008493012E-003
  0.233594201458332       0.773124375010606       1.626258968405445E-002
 -0.284315686823753       4.753403223286570E-003  0.405619530927810     
 -0.487999799220418       2.274596844102753E-002  0.354845245439188     
  0.445258197627743      -0.214624321046199      -4.113500912445113E-002
 -0.289681906706134       3.711916819165786E-002  0.281765394602055     
 -0.134565956911201      -0.247584959828766       0.421555666353172     
  0.373030734497549      -0.435619356957536      -0.459525096656721     
 -0.185160729133273       0.247767428067125      -0.153951371604076     
  0.137700149041873       0.567009105271546      -0.134677962615606     
  3.090992897242468E-002  0.240005858989547       0.247085856812969     
 -0.232450630612184      -4.589545255020618E-002  0.426937635533097     
 -0.209952774863967      -0.120984611738749      -0.153106141620039     
 -0.140646839641097       6.864221268768718E-003 -5.991447968872949E-002
  5.327635547937718E-002  0.170663337685366      -0.252967057675170     
  0.339632924296016      -4.999258225390486E-003  0.291957244366191     
 -0.295065809449769      -0.285971956671454       2.703170205204557E-002
 -6.953991720876770E-002  0.137135019145683       0.510050960397001     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.00281862695121        5.76252380778137       -2.87057549422888     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.8501698061109       0.769078263608838        3.23741905911137     
**************************************************
     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
--------------------------------------------------
  1.774160947178639E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89664031084586      -8.718238851531815E-003  2.420086595328467E-002
  3.885466243917379E-002   7.96644189587669      -4.592540153383728E-003
 -1.591594746064259E-002 -1.635027517324744E-002   7.83371643356836     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.797193540121295        7.23763441522610        1.67809218119037     
   4.82291115984931        7.16515351230424        1.84415325278838     
  0.698356258280116        3.25479190946396        1.71412876396059     
  0.442523968501128        6.83645722915958        5.54176863952756     
   4.64741695964529        3.23422218032746        1.77704266777301     
   4.35827077315040        7.11800433600897        5.72666278199241     
  0.437021889836761        2.96780703542697        5.63346752940801     
   4.42523322199026        3.06454268420911        5.67194986829964     
   2.54135535425879        1.16761503291721        3.66418169046955     
   6.42764907209530        1.08929575926966        3.72126851926612     
   2.55363374674717        5.11512789749315        3.71752980606133     
   6.52882064113273        5.05278099357381        3.74308634106558     
   2.56609693796674        1.12005562664293        7.67032501636142     
   6.50619372812381        1.11260511717700        7.61759165577772     
   2.50240410048473        5.14327721612971        7.62262934149005     
   6.41250616676746        5.08873657684146        7.62930003772770     
   2.91220448458740       0.734724821394335        1.84881185968237     
   2.40603733541635        7.05259266167204        4.08011686463911     
  0.675642232262023        1.37006493726533        3.12756964085262     
   6.12565777576527        1.31246649301531        1.77643244117467     
   6.87732032918939        7.13243562270715        3.36153396628844     
   4.54938946735652       0.933555866871671        4.13125897986198     
   2.22936940153584        5.38871437360347        1.70174651156439     
   2.83669835903264        3.10636166221937        3.42820591908738     
  0.579146025601912        4.83225713319809        3.93250644354729     
   6.75171918511769        4.79128660630194        1.78278227287268     
   6.26538033311440        3.02917806263623        4.03087864406814     
   4.63500062930501        5.35636640188701        3.40702715988150     
   2.24831467103865        1.52510945774436        5.51588763690723     
   2.25344704362375        7.05986279683996        7.36975937996286     
  0.663882537898141        1.45089728245529        7.80534018804134     
   6.87167096971108       0.939865911618745        5.58513704422743     
   6.89539061788278        7.09330145237452        7.80350615719661     
   4.50038208136458       0.823359110064962        7.37680618395418     
   2.92342362468444        4.91886617449180        5.63645574999526     
   2.83282313514382        3.13471035372052       0.101395431669024     
  0.575642616674063        4.78776347349451        7.21803767722268     
   6.23391785607185        5.41876831494427        5.63833448338211     
   6.18757955846664        3.11783094414601        7.35425503968580     
   4.57272104716176        5.46045838611455       0.151152479601529     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.559945871290     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.450312059254732       0.548836005551284      -0.128906917979310     
 -0.318270272929729       5.400741781618053E-002 -0.476317128040466     
  0.266649162464806      -9.689125795697483E-003 -0.358090943678857     
  0.100028686516621       0.580959491409529       0.837721095209141     
 -0.118895222719592       0.130134043965847      -0.211806584565651     
 -0.109469800948373      -0.847958217154522      -7.235952467274742E-002
 -0.123181115046855       3.318090847861888E-002  0.107160447216986     
 -0.229486680978411      -0.367601436721837      -2.185581832955502E-002
  0.247001811210887      -0.397575241289655       0.230926078724016     
   1.29989135002076       0.394766859401581      -0.211880368037294     
  0.713551016538571      -5.288596391748140E-002 -0.327858960716952     
 -0.292430162265788       0.156713901181870      -0.508593593364035     
 -6.958437916234191E-002  0.222542773352778      -0.335076626887728     
  0.235582530545998      -0.129434076116062      -0.175208806393288     
  0.570152027779158      -0.502221338363993      -0.292014850483942     
   1.24929712383919       0.291618764332645      -0.222641668700134     
  7.885756089036965E-002 -3.657293675878197E-002 -0.134452731980006     
 -0.230445797812554       0.534560553637066      -0.358374871100726     
 -0.359318339105883      -0.103159412593618       0.787009138720651     
  2.337316548686157E-003  0.275406394977314       0.332642050933566     
 -0.309565990086626       7.757108954614055E-002  0.402347694505613     
 -0.782412050149141      -0.195270675079434      -0.307702681143340     
  1.532313277247683E-002 -0.465880532835826       0.472836277169061     
  2.011334098791722E-002  0.540324174062121      -0.337121467514972     
 -0.303961230923315      -2.492954127856653E-002  0.301095883850779     
 -2.851895276046344E-002 -0.199298620205183      -8.245038070840288E-002
  3.959022622061541E-002  0.238956112426094      -0.302184972665004     
 -0.324375470555337      -0.329709451415765       5.141228548895655E-002
  0.519510708325520      -0.330611680225429       0.313593903816366     
  5.380931782161878E-002  0.376926114878506      -0.448886835196979     
 -0.630127587928864      -1.188117472033041E-002  0.532026550286317     
  0.199176621561150      -0.544610965820567       8.262638038491231E-002
 -0.333410763057660      -2.972065097194997E-002  0.306836543248894     
 -0.106938986749232       0.170883117518169      -0.212962235052177     
  1.094227567595487E-002 -0.139158130912837       0.638910152326661     
  0.272539685827574       0.358935420631275      -7.653202400821057E-003
 -0.334630315000506       0.109163866558977       0.265570447422347     
 -0.109421431830841       8.373399539765573E-002 -6.659528011623342E-002
 -2.910675325631166E-002 -0.169534017049064       0.161149863902652     
 -0.397276762716850      -0.280987083744837      -0.310495467740211     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.63392244856624       -9.29550322924583       -1.37677871048639     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.85495593194695      -0.835724739069466       -3.32201368538050     
**************************************************
     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
--------------------------------------------------
  1.774160947178639E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89886678805563      -2.899622754437581E-003  2.905286282418588E-002
  3.886827831887706E-002   7.96879779198679      -5.645314521776086E-003
 -1.591695239801414E-002 -1.635130753419230E-002   7.83421105661379     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.797311821930523        7.24449791909420        1.67889876666552     
   4.81574784742126        7.16957850014264        1.84840910083634     
  0.699302100031686        3.25995054707603        1.72330043684069     
  0.441080427311839        6.84431373379394        5.54709011968307     
   4.65704023708535        3.23625983092101        1.77968159064912     
   4.36480819503497        7.12841350940406        5.72884312873552     
  0.439806169413622        2.96329972801410        5.63948857180352     
   4.42350085910613        3.07065183389419        5.67138900326241     
   2.53396252449079        1.17424591961288        3.67108649859815     
   6.43627751344297        1.09827481415810        3.73597656536969     
   2.56331247914847        5.11176583100515        3.72191366044538     
   6.53043312759834        5.06154218657467        3.75532888778454     
   2.55954090501992        1.12440064270140        7.67736467443864     
   6.51381120495091        1.12314501683443        7.63140849524430     
   2.50713156618127        5.14162620401059        7.62447321729218     
   6.41848186352544        5.07987007862897        7.65495167802276     
   2.90210085465222       0.737139626042893        1.81808172219045     
   2.41283893512192        7.04367289860107        4.06975125565272     
  0.673990598965504        1.37703706332874        3.12584714068742     
   6.13817465911728        1.30440226036429        1.79627935509056     
   6.88448218291731        7.14576160747017        3.34597141442781     
   4.54581552955013       0.955668376832719        4.14610832056671     
   2.23451439777304        5.36976931686368        1.70252360820325     
   2.85243379033419        3.08304919956223        3.44024541730395     
  0.598595543793937        4.84118832080126        3.92057241207291     
   6.74608409585689        4.81148914199438        1.77977107296664     
   6.27508380310789        3.04308810711170        4.02582045584014     
   4.66053210739586        5.37381568663018        3.39711105548088     
   2.24332218324842        1.52426082702694        5.51798058471989     
   2.27832162198029        7.07567924412915        7.36013435113403     
  0.641675766348386        1.45411326329085        7.82121733339833     
   6.84035385364943       0.962552187065013        5.58537416596980     
   6.90985077318627        7.09833865159799        7.81382868030946     
   4.49133025362777       0.830190309148765        7.36867972093284     
   2.91559521022690        4.92245444071849        5.64399806970367     
   2.82142253182871        3.13779886743271       0.128455331853079     
  0.592946082845277        4.77665463705825        7.22448567504886     
   6.23843551817628        5.44199812001805        5.64925166759791     
   6.19363150540828        3.14533760355988        7.35387095975982     
   4.56812677536248        5.45455320418800       0.153266140655450     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.480660607194     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.398792639835538       0.440298135800273      -0.122962286196426     
 -0.242044428841904       0.114419290081024      -0.543302082106232     
  0.283509695449532       5.823549109310631E-002 -0.390326391747187     
  0.141763715064140       0.472224711018176       0.802753281744191     
 -0.172136896491869       9.834665955111281E-002 -0.179807849159578     
 -0.137003461339788      -0.824316304745465      -3.226721743349776E-002
 -0.179204297764553       0.189707999325156       8.267899896376137E-002
 -0.138975269640048      -0.441155581731510       1.909978946895973E-002
  0.429646788219115      -0.587631422229959      -3.923257355023880E-002
   1.07923421967652       0.361748018113668      -0.478034907167309     
  0.661642946341361      -1.873249223577276E-002 -0.384050425154076     
 -6.132342598056863E-002  0.200589761190346      -0.606883992833637     
 -3.572773168882795E-002  0.237410131524932      -0.375300999906512     
  8.300272168842794E-002 -0.198049162286103      -0.182165338712528     
  0.589386644017910      -0.419294523002958      -0.228652659638803     
   1.20323565808033       0.614177722048941      -0.459880626361767     
  6.183749155929276E-002 -2.126244506707279E-002  0.325348820083016     
 -0.247539924929027       0.698296874618918      -0.323328940451397     
 -0.335502125216173      -0.154054198800414       0.896490334852162     
 -0.125585470339365       0.396564412266002       0.208821731183035     
 -0.289786969670595       6.646100654947837E-002  0.609561139329651     
 -0.740751829442597      -0.265698970894297      -0.409038377346882     
  8.579401635901237E-004 -0.315735836060655       0.424485968650112     
  3.057116974201942E-002  0.817191905162788      -0.349036335414659     
 -0.526960402700596      -7.828476560820713E-002  0.412832492153271     
  6.495119900959212E-002 -0.305663305325577       4.090773591123947E-003
  2.371191538620007E-002  0.253588449977528      -0.238241561399143     
 -0.597789854406467      -0.439101838609918       0.202410022756475     
  0.437063187221516      -0.350290615188144       0.415896224370917     
 -0.105805977175678       0.222227811594676      -0.415386008906786     
 -0.423951065772956      -3.306724484401989E-002  0.388612839392045     
  0.424054830141954      -0.645105582622718       0.254118819718309     
 -0.360402152819557      -0.102571443200158       0.245990598892115     
  4.254873245207470E-002  0.285635212068943      -0.125010573357115     
  9.380038143546134E-002 -0.204852261769770       0.600746166340500     
  0.318242751362427       0.268266720993244      -0.137969409080943     
 -0.365497509042738       0.179091785668804       0.234019129098144     
 -2.917610715271058E-002  3.531567694631690E-002 -5.365233013274075E-002
 -7.588770236846244E-002 -0.343246714231288       0.209265145797810     
 -0.396299092522634      -0.273926712180494      -0.294738025492384     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.25492752994878       -9.00825487676837       -2.72455798407772     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.05680170589289       -1.31184950105848       -3.23485726635810     
**************************************************
     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
--------------------------------------------------
  1.774160947178639E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95564198654016      -8.439900895077318E-003 -0.115467543008628     
  3.860778166683439E-002   7.88952073882851      -6.800761593876481E-002
 -1.586455551994006E-002 -1.629748080762073E-002   7.80842168505953     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.796454760730289        7.27225698802316        2.19475114690304     
   4.76396846244012        7.02517048144991        2.07652561869917     
  0.819952421912004        3.31315961282450        2.26699748224269     
  0.598041620172922        6.93373962230043        6.06887625091346     
   4.74532922599145        3.22428316278698        2.15179357356797     
   4.47199440204968        7.05888776565002        6.03586729061435     
  0.382013540825326        2.93246392667942        6.22749491133791     
   4.50479624389121        2.96725133763889        6.03064727995115     
   2.59791892969179        1.17222822787608        4.11998460779547     
   6.51348558630864        1.08107783437524        4.03342669705783     
   2.62723617147397        5.07287992923257        4.18074433384067     
   6.54008745597906        5.08851695037326        4.14822426814927     
   2.64859593005819        1.21175710610291       0.326217422735646     
   6.67012954346083        1.12123405575962       0.179959595655555     
   2.59349264806412        5.12750232538641       0.154275938975714     
   6.61356806930074        5.11071260627515       0.222701640443963     
   2.83633276360872       0.731934206554375        2.11681578226292     
   2.37853494686331        7.06283432322798        4.49019252037781     
  0.634919070198220        1.31478924975167        3.84948625318811     
   6.07359317161120        1.27402713093403        2.26038128815786     
   6.85960613964393        7.03400035304287        3.68675178689383     
   4.55012301103080       0.815884234421738        4.33098208320578     
   2.29931201896115        5.35266177232565        2.23948782829915     
   2.90482828313840        3.14400732043504        3.76375609389155     
  0.587295603345536        4.83044898026952        4.54113694199751     
   6.77437047294323        4.67782325163659        2.15079196889920     
   6.32410235876834        3.10127774070425        4.42104944682569     
   4.63205359447305        5.36950278947419        3.91645664079702     
   2.41183898489800        1.47527635767048        6.26944801781981     
   2.45798350883151        7.07017371863466        7.67280891916117     
  0.673738719353079        1.35140423396412       0.646237814248628     
   6.94646275488907       0.914035087889865        5.94676041341678     
   6.87053709189977        7.06650708409105       0.462381358682874     
   4.63219068496852       0.991454630480856      -5.363587217298621E-002
   2.91481991407286        4.87708085379019        6.08794020518305     
   2.81933604147103        3.14840908335102       0.578813591589643     
  0.586922899993013        4.97160713358044      -4.948596842767548E-002
   6.29912054728157        5.48632962688986        5.96529691430775     
   6.49168891521832        3.09699869809710        7.66625253598504     
   4.66187092636414        5.26460990215256       0.452530460390907     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.559949576214     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.270309821578341      -0.406657678024165      -6.605303523302701E-002
 -3.983545862417543E-003  0.680286025514846       0.325090217274130     
 -6.934250210758697E-002 -0.155746190241432       1.083823831478077E-002
 -0.329803670365684      -0.297670358783184       2.407265510402975E-002
 -0.246552946846012      -5.588385180018249E-004 -0.165083096301163     
 -0.264678525457341      -0.439944603376372      -5.016214778745950E-002
  0.689018233795482       0.654137150793722      -0.639454432645124     
 -0.117255558443317       0.203835701755527       0.473695016524562     
  4.756182185821251E-002 -0.433253119148054       0.324233528490372     
  0.676518997530461       7.710481645768984E-002  0.900863694286556     
 -0.230106233361813       0.598448781257935      -8.985036417588804E-002
  0.774003140915132      -2.471104250332673E-004 -0.590568657107742     
  7.106641285697066E-002 -0.538223418655441      -0.765474052787800     
 -0.788669098681020      -3.432497596639886E-002  0.499627633898278     
  0.265396687292841      -0.104287340378261       0.788096056595900     
  0.211495762572568       7.962804505705672E-004 -0.943626700709253     
  0.353190988461600      -8.322029877215255E-003  0.431478586073104     
  7.686806525091494E-002 -0.136892494932583      -0.349986791522056     
 -0.181965655095380       0.627431232114120      -9.224278548566046E-002
  0.444980808877131       0.381386250603766      -0.901324556141407     
 -1.805102934442712E-002 -0.103302215574067       7.099582562969634E-002
  4.818088691202831E-002  0.412497240548321       0.711403611366600     
 -2.840896968683027E-002  9.374904586833807E-002 -0.194418440416378     
 -3.411614248409494E-002 -0.184624886659251       0.417223494952174     
 -0.182113120711626      -0.203402630467627      -0.230532098055813     
  9.956517814014064E-002  4.123748378640484E-002  0.607986621528717     
 -0.256814230366942      -0.237028696305315      -7.972826618226381E-002
 -0.103562067875342      -0.202083831176235      -0.516413829838816     
 -0.251770133523020       0.433961743675012      -0.763012095713643     
  4.875560051652709E-002  3.117302674861906E-002  0.225397781950902     
 -0.126220118147085       0.274947702639158      -7.047739854946097E-002
 -0.159939591615930      -0.336499527813076      -1.249996046305002E-002
 -0.195510052957641       1.707472052303569E-002  2.961586755909482E-002
 -0.101854565061357       0.188534134433759      -7.306306038276301E-002
  0.397752703888378      -0.529519513389554      -0.447034744458422     
 -2.630822644880650E-002  0.145784763050526       0.150744979457817     
  0.219907258732600      -0.320847784117060       0.181753392992623     
  0.233197382570345      -1.880396047650746E-002  0.646347379886357     
 -0.541307413808179      -7.471978542811047E-002  8.957935821870246E-002
 -0.151755198322366      -9.539993506039501E-002  7.477298149689854E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.55548827871810        2.94600697802502        14.7561609818750     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.97290943615101        7.49394717807892        7.58965360871410     
**************************************************
     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
--------------------------------------------------
  1.791693401464953E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96078043063822      -9.132529176011369E-004 -0.119788118481775     
  3.861692615391397E-002   7.89211685377271      -6.626909646164493E-002
 -1.586934301470043E-002 -1.630239894817180E-002   7.81077805610169     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.799903491861401        7.27296399035139        2.19100927851000     
   4.75682682668432        7.03565142437958        2.07096538321709     
  0.825783213505517        3.31905747501122        2.26459167843121     
  0.603273721695812        6.93080191082701        6.07365594502294     
   4.74613835924665        3.22657848126963        2.15871641879711     
   4.46925910451364        7.06455896266611        6.04288560988652     
  0.375963266451232        2.93394626844387        6.22780799012184     
   4.50998985149635        2.96970942510876        6.03977452016410     
   2.58240144144045        1.17923539096250        4.12290846165349     
   6.51658425651969        1.08617348084636        4.02352443451814     
   2.62015004650007        5.08751991145815        4.19150150825066     
   6.55948236594428        5.10507282734004        4.15562280885562     
   2.64609885002803        1.20773450889614       0.319126776018788     
   6.66934205926688        1.13342871151753       0.186100569901647     
   2.59815391289608        5.13511036240216       0.158000424197184     
   6.62837298910109        5.12297119919011       0.225893892573142     
   2.84303327781654       0.749111929642809        2.12675336392216     
   2.38484406965641        7.07264473518079        4.48852651176588     
  0.646518130181798        1.30834327036598        3.84409689858143     
   6.08197407699116        1.25721899869251        2.25744649600971     
   6.86348942023043        7.03683469675313        3.67241858826730     
   4.57530317173945       0.812908797861164        4.32908122367720     
   2.30651449995833        5.37411253441060        2.27617774105882     
   2.91884124253037        3.13495212126650        3.77708393450609     
  0.576731107767829        4.84704328848593        4.54825153880709     
   6.79207540559847        4.69825689355516        2.13364786269047     
   6.33369449283103        3.10993642586382        4.41814226866792     
   4.63446237299172        5.38712400769640        3.90419876090873     
   2.40560393986091        1.49621165369042        6.26332146728660     
   2.44721209650558        7.09406822609481        7.68225979097445     
  0.672670811848694        1.35856768495809       0.641737595716186     
   6.95468733856834       0.908910768672197        5.93413796813025     
   6.85844467235565        7.05900387970672       0.449854280158574     
   4.63208504973163        1.00127955400000      -5.052398440877363E-002
   2.93398153823154        4.87206132967538        6.07505041840990     
   2.82466484311960        3.14476109192251       0.578413788436878     
  0.590044415297318        4.94156587931697      -3.482131924743963E-002
   6.33508544525520        5.47938865455637        5.95275578087912     
   6.52501161439392        3.11692379690771      -0.113977110347144     
   4.65637130479511        5.27541048098292       0.443962967346827     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.567764322725     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.353384493179737      -0.347117401940650      -1.762707204854766E-002
  5.857291458872359E-002  0.586769239280108       0.461687547702252     
 -7.225419772581845E-002 -0.161105635430515      -5.140069099176147E-002
 -0.458131291574968      -0.206387642932572       3.273458173124025E-003
 -0.181279901738307       5.242556686480072E-002 -0.159124407475232     
 -7.361185826953509E-002 -0.480378028566160      -0.165538855757331     
  0.646182008573528       0.608785128531984      -0.567095707918666     
 -0.126105867163791       0.210567101137072       0.392080798390974     
  0.429471363062240      -0.472999467386891       0.357558309843063     
  0.725964544750900      -3.547077646954577E-002   1.04966747375574     
 -1.350914043841969E-003  0.422617806263921      -0.156393151862230     
  0.488056627161912      -6.447840344243599E-002 -0.989134135249515     
  4.473848703367671E-002 -0.328307099060308      -0.579471695219023     
 -0.695551266816416      -0.154492919095240       0.409257668776250     
  0.278855328391244      -0.238814787493265       0.715155182539323     
  3.005298100458807E-002 -0.150023633434584      -0.962404079143760     
  0.293859558640137      -3.772218933998455E-002  0.210575634968122     
  2.767142525921160E-002 -0.113420077552365      -0.207704362017981     
 -0.426937965263893       0.666138379720622      -0.108950375033329     
  0.398090774828901       0.543717152650424      -0.999519708482904     
  6.752432094641876E-002 -6.952332303990402E-002  0.123228425330973     
 -0.204407288443833       0.424265943803446       0.779393597355647     
 -9.075166287559720E-002 -2.524680748061346E-002 -0.277566830974596     
 -0.113648673309752       3.082504711082100E-002  0.358861075416693     
 -8.289854131066022E-004 -0.251358094464113      -0.218502636553077     
  6.302806536584585E-002 -4.613760431356849E-002  0.845508147449991     
 -0.254326839137815      -0.222751169356962      -0.110351867547989     
  4.277902499626779E-002 -0.257598573826191      -0.402784821757871     
 -0.170322308189455       0.327617500398469      -0.683143724991812     
  6.761114750295943E-002 -1.774714438759827E-002  0.175092190054268     
 -0.124361893941243       0.203484576237100      -4.999752165508428E-002
 -0.152174567029795      -0.262569000714613       0.100181360726959     
 -6.488165140028121E-002  0.192512638340002       1.512759340086901E-002
 -0.115367274281740       0.144601148396453      -0.153368587811377     
  0.302440248842554      -0.385368325861517      -0.442517073146904     
  1.079135550310827E-002  0.102091589904424       0.237308961161818     
  0.374835648761118      -0.134765615019401       0.156115321231854     
  2.124138905503943E-002  0.121264044931214       0.906423950406938     
 -0.631131383956031      -3.412231852450218E-002 -3.902928462219666E-002
 -7.079155100045330E-002 -0.123091645328108       3.692840491565611E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.77948328952708        1.39784910378303        13.7314165558481     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.33820025580921        7.65195812806345        6.92999548947576     
**************************************************
     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
--------------------------------------------------
  1.791693401464953E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90324655648822       3.481469724297627E-002  0.192964877147896     
  3.858459537431792E-002   7.94755871886379       8.345406772381461E-002
 -1.600741237817842E-002 -1.644423606618541E-002   7.87873481757295     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.703651321224683        7.27152412810022        2.49731901602245     
   4.85788303768421        7.26997397257364        2.58081429123657     
  0.768369633518987        3.21411386295760        2.40682161190369     
  0.505151913842941        7.00334631315463        6.39035644940689     
   4.71572879922190        3.49237669243706        2.46152009724266     
   4.28424316819918        7.04591445442721        6.52210200314797     
  0.535200820672057        3.00199471616287        6.42081461033114     
   4.42706588902451        2.96953538077960        6.41789793797139     
   2.59475121975172        1.16485288193890        4.35454752716216     
   6.47678527222989        1.23690619683637        4.54974277755328     
   2.55037060254777        5.09878648306257        4.49240659229877     
   6.51921111204598        5.20633736492701        4.57011873982925     
   2.53140093547710        1.17444603901817       0.481000117910817     
   6.47421227979236        1.24791099035022       0.630939544736502     
   2.58694462250269        5.17354361333486       0.543096346015126     
   6.57459590552412        5.24526580746199       0.579242920653842     
   2.73208924222827       0.671889067528175        2.44522574831368     
   2.29931109961071        6.99994919938545        4.78339234545407     
  0.649404505202507        1.43407003318614        4.06348264821857     
   6.20246902603070        1.55030151288983        2.52732789802712     
   6.83247932557245        7.28390570101107        4.26287457635733     
   4.56315051104364        1.02037503896071        4.75921402244215     
   2.16009351822232        5.32050784737659        2.44294174225070     
   2.86172139475225        3.15392745569623        4.07054465540158     
  0.541080830733563        4.94258635273497        4.75416799774212     
   6.85636169765016        4.80130381765716        2.49501578310749     
   6.35251248322398        3.17530031487437        4.89517019415797     
   4.61525276193097        5.37428015432097        4.11083216138633     
   2.37928893339483        1.43300704058965        6.29489351079900     
   2.31147844359411        7.11751657061622       0.230804376528962     
  0.637164727294534        1.46691281103384       0.709991938487721     
   6.76161129513790       0.986260289358899        6.44200054529596     
   6.84629326791234        7.28925884725860       0.953699748229849     
   4.46800643514917       0.824221186809691       0.277496251667398     
   2.92518880435491        4.94021235897969        6.56409416908588     
   2.78294978749109        3.15364016193901       0.746210183432071     
  0.541053829633276        4.97368897069524        7.85851437568234     
   6.08345838876536        5.48527646772080        6.66715467515566     
   6.26299139352162        3.15417950442590       0.199408804834300     
   4.62948693117865        5.48698686839057       0.912341748086305     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.502657577308     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.728869085329289      -0.145281849653458      -0.208109716353139     
 -0.801462493116310       0.348325118792010      -0.243909271099755     
 -1.596272118391987E-002  0.230758856453302       0.417171922009503     
 -0.302976286124055      -0.132447103169218      -2.975298734862151E-002
 -0.247722536571106      -0.394380397286159       5.737207010320988E-002
  0.343497310431514       3.187508384944421E-002  9.073808738691876E-002
 -0.836892359667873       0.341148165710606      -0.597106581148934     
  0.484207940560718       0.324174201298785       0.212709352299491     
 -0.227815229324423      -0.210872411240493      -0.135941762887650     
  0.856874905491857       0.595920848555298      -0.200499091395752     
  2.607228323673283E-002  0.106802924376442      -0.386571047238473     
  0.456813784538719      -0.486247085889081       0.505690547920132     
  0.665803307123866      -0.504727327430720       0.253715134434606     
  0.246740311845233       9.659444656051883E-002  -1.08066527558863     
 -0.267200260251542      -4.831143080983356E-003  0.141156464037534     
 -0.312888037833458      -0.418697789474843       5.122944406307405E-002
  0.346925373386366       0.295271785903522       0.341507897057176     
  0.406768481702917       0.741340418513585       5.187390886260451E-002
 -0.237650222215414      -9.277816377597251E-002  0.128327010389337     
 -5.393130284780604E-002 -5.337365124657952E-002  0.496103363949411     
 -0.496359805003972      -0.629382520731770       0.138116801385979     
 -0.587332052743558      -0.532399370416116      -0.201214671878428     
  1.164360990217606E-002 -5.794518688690439E-002 -0.361222113250571     
 -0.128874793370676       0.355213962719168       0.284951088095991     
  8.429030099125370E-002 -0.204209674400924       0.195520846553969     
 -0.140234762163098       0.361963756368468      -0.117753730487268     
 -0.249948727071451      -6.269658249855524E-002 -0.297063306184323     
 -0.275733384610133       0.175893103704792       0.227871448184846     
 -0.177236596000736       0.115526426809750       0.357563635118573     
 -0.176669464026279       4.517898351795390E-003 -0.168488782968696     
 -0.224681547815716       2.787048867342533E-002 -0.216295191806643     
  0.440892725971844      -0.228501797930452       0.497128294349534     
 -6.625179089944128E-002 -0.334284430261791       0.266510858024590     
  9.288123333828592E-002  0.458423252838699      -8.359082307792738E-002
  0.331835524787612      -0.538325805107943      -0.848178545619876     
  0.245732851632954       0.324083518192691       0.187615873198298     
 -0.184186559477058      -0.270669308335712       0.375061683184253     
  0.505301338504678       0.546311115854131       -1.17707843417357     
 -8.489884430155678E-002 -0.113444819747139       0.437673986757793     
 -0.128769281724437      -7.181221396956622E-002  0.599696159834888     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.28128052095364       -10.9806587600059       -12.3688799850118     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.16226588758177       -5.68783757349393       -19.5374358678720     
**************************************************
     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
--------------------------------------------------
  1.791693401464953E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90549088898532       3.490157519283309E-002  0.191962731476311     
  3.861056418551824E-002   7.94970053237951       7.577427499513094E-002
 -1.599914597713009E-002 -1.643574408462166E-002   7.87466615360459     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.703843102789154        7.26816089886058        2.49050925294153     
   4.85613055761650        7.26193667211607        2.57200192100907     
  0.761425096648808        3.22185392368759        2.40701052916587     
  0.503540223972233        7.00636496276079        6.38369663239591     
   4.71391053164496        3.49188798697413        2.45718458454605     
   4.27934612569113        7.04978678719476        6.51132880791025     
  0.530236782636239        3.00357703577061        6.42969588868456     
   4.42980299980210        2.97177582474977        6.40921547949892     
   2.59865034651718        1.14960746537525        4.35366630826454     
   6.48283078528856        1.24667950522191        4.55559482830038     
   2.56143097883972        5.10121627839876        4.47385258384730     
   6.52246118662355        5.21533092364248        4.55899597410842     
   2.52153852299792        1.16731081190961       0.494041271153046     
   6.47599086936590        1.23882165052023       0.632847528614737     
   2.57371552917995        5.18259750388021       0.536915906626787     
   6.58177734148848        5.25324825987916       0.586369709889424     
   2.74216117240198       0.694753320330903        2.45031683273169     
   2.29587251963108        7.00150080834295        4.78367327522134     
  0.641739939577847        1.39169472652894        4.06171939796153     
   6.18806669852451        1.58478133652837        2.52460623035739     
   6.83789351057519        7.27258948867011        4.24976488553377     
   4.57402706045724        1.01167822584323        4.75423750405166     
   2.15562345104345        5.30655790696421        2.40572867966242     
   2.87089245882422        3.15576889295605        4.08096174681783     
  0.546443462154820        4.95913094874278        4.76890996299551     
   6.87102727176896        4.81134016796249        2.48303664559238     
   6.37673444269104        3.18606082702971        4.89234987416164     
   4.64447542001701        5.37532222142975        4.12324451416176     
   2.40121915696431        1.42814205517516        6.28539235665570     
   2.33217891243720        7.13246924841350       0.215027147919996     
  0.610257372942375        1.46741317159653       0.706112725759673     
   6.77385683038543       0.975637745956722        6.45532964893646     
   6.85849620369266        7.31206371992052       0.940837046286085     
   4.46331177462663       0.836333195939716       0.290439076492932     
   2.92145301075203        4.92424309782858        6.55066727048239     
   2.77803899884583        3.15831325632920       0.741577489853469     
  0.553067277329929        4.98121799621599        7.83729059442316     
   6.08594652004578        5.48751232350117        6.66916122344416     
   6.25825672002961        3.15798418915061       0.216303136985660     
   4.61043409583020        5.47006222832461       0.887096638009070     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.472952010809     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.661757255958493      -5.661358816051376E-002 -9.027822878009933E-002
 -0.706537500142732       0.511471335832562      -0.237152462617048     
  1.510877053344635E-002 -4.383076340982551E-003  0.456949441650404     
 -0.335231530105309      -0.137878598293637      -0.132610292032354     
 -0.294970934772362      -0.452705581795147      -7.154761075848204E-002
  0.410546123489508      -2.072809087520417E-002  0.128605294663366     
 -0.697807380454470       0.335390829359528      -0.671181776833056     
  0.402957327768781       0.355330775750519       0.329799422120937     
 -0.262889207760416      -5.351404854085661E-002 -6.515690317359553E-002
  0.880529764909339       0.364398172758475      -0.306360502646359     
 -9.331236282598201E-002  4.746599940548465E-002 -0.148862746812009     
  0.757861217894349      -0.510960757554651       0.694553956560767     
  0.777382773412472      -0.230021429668893       7.328733740480478E-002
  0.102121479709257       0.484974152429815       -1.07687347599127     
 -3.042393459675963E-002 -0.220440509354966      -0.245459799287564     
 -0.439501029307126      -0.503802969528215      -0.237358562958072     
  0.276389999929027       9.998677859973745E-002  0.358602812226923     
  0.559172790979080       0.725118060836567      -0.122890834455530     
 -0.181275819556946       0.117762485367827       6.448588985263157E-002
  4.105596787733736E-002 -0.303015216340515       0.406757004880796     
 -0.563294703698956      -0.537522043664092       5.947424499000053E-002
 -0.563782879031017      -0.513527892490163      -0.187315171999311     
 -8.698624060821376E-003  9.635278736821980E-002 -4.403058093239511E-002
 -0.189340671429470       0.309514353485562       0.190770150061274     
  1.939728572826032E-002 -0.271523890645742       1.834921514333378E-002
 -0.171560466679373       0.415699758135291      -4.847768356737826E-002
 -0.269621843110822      -6.558757380579001E-002 -0.252076739678400     
 -0.598764207101863       0.232617248144597       3.728613176438177E-002
 -0.308739272538236       0.155738382285348       0.392235661849595     
 -0.309943806438269      -9.990554182543471E-002 -5.096713166429478E-002
  2.278482126455243E-003  5.306294425019482E-002 -0.130120084751140     
  0.334636653057226      -0.101037646818970       0.485620511568560     
 -0.161549038896400      -0.596278961570710       0.435022941623619     
  0.254551207174011       0.355357681068355      -9.026694117433623E-002
  0.350720969591440      -0.401948491076667      -0.679278012052563     
  0.121362987354530       0.203069590487915       0.208867649391718     
 -0.211171658686131      -0.238958254273009       0.539083970454086     
  0.514804689463868       0.588787586498695       -1.15103484445854     
 -2.342903468777071E-002 -0.222454022767685       0.329746911457476     
 -4.401788207290031E-002  9.396666363572170E-002  0.803546342130042     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.84870467233861       -11.7621659286275       -11.0695298808474     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.12277906146930       -5.47680489552944       -19.6305780074799     
**************************************************
     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
--------------------------------------------------
  1.791693401464953E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92993897925422      -8.539292574198271E-002 -0.132470058057229     
  3.884307617451010E-002   7.93061616592473      -8.527558751125711E-002
 -1.586071170804055E-002 -1.629353210483529E-002   7.80652978830634     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.712519352830293        7.36386932669593        2.34302080912758     
   4.64054288073032        7.16660528011800        2.30568297669119     
  0.659440549445019        3.26139839744006        2.39075485757661     
  0.539532818238656        6.92937681795190        6.28493756568309     
   4.55603001123773        3.12273035975050        2.40631892410286     
   4.55094062001901        6.98262543403340        6.24192362327012     
  0.346418786252681        3.11639560067739        6.28176131854153     
   4.34900832042740        3.01689939187681        6.33677871087195     
   2.51160552931115        1.15718452979043        4.43216615726760     
   6.40577134463530        1.07312069493635        4.28614157286890     
   2.52470591594695        5.09528366328216        4.27948653830926     
   6.44784262053199        5.10890837817555        4.26864127745112     
   2.47365091023439        1.20427492184734       0.451106133655962     
   6.48275594201126        1.14405257157753       0.345074473420667     
   2.53075056548282        5.13105722986729       0.410283258925429     
   6.51513851613255        5.08011915210599       0.358894388660484     
   2.79534797965816       0.832974672839030        2.46213800374785     
   2.21888761472212        6.99333473076374        4.59227894888088     
  0.555365924981987        1.46230353366454        4.04641619500445     
   6.10860550687722        1.26914196103529        2.38108014740405     
   6.73973203029468        7.02801274304463        3.81622406812627     
   4.41342077793316       0.791360071006648        4.67465753562030     
   2.24707150793582        5.31406959484992        2.36088703458305     
   2.65260487261518        3.23340650580198        4.08539099357393     
  0.546664927009829        4.87126154263699        4.66023362092615     
   6.77244209165178        4.65773219218653        2.27526886847565     
   6.10571584343195        2.98727054522774        4.56059871140633     
   4.51062078800750        5.49053655433782        4.06728797487817     
   2.22305541027815        1.59389068545566        6.31314456403665     
   2.33504213659205        7.19278255803506       0.189547286999809     
  0.589953615318384        1.44954379649270       0.781161414902668     
   6.77965936308545       0.739677183589019        6.19519655597164     
   6.59425820007718        7.00418609810051       0.692250498484692     
   4.41762285158117       0.955075530975711       0.187308676054595     
   2.88597267440604        4.96205195915717        6.29457346197578     
   2.67455999482984        3.15275003558198       0.669821001389312     
  0.593121155232388        4.98069011472276       0.100458816659113     
   6.34431209599495        5.54945440146295        6.25237275910130     
   6.27690133953124        3.16128553395022      -2.137052340836116E-002
   4.47097417795708        5.08276092641355       0.654856221676975     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.494546087139     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.398712147591191      -0.496391500372799       0.364417597025249     
  0.121619064142476      -0.333376764239517      -0.230784249656733     
  0.202265511149194       0.211577342760727       0.254391494008191     
  1.749050248525580E-002  0.214530959407853      -0.260769859656003     
  2.257983167553911E-002  0.491508476528491      -0.374312447165689     
 -0.942908436194040       0.213504470217437       0.144463583976530     
  9.049531047431378E-002 -0.389412797696224      -8.180003092013220E-002
 -0.222792866461026       4.299204554050483E-002  4.188202024312703E-002
 -0.562229837571399      -0.286603368076137      -0.438429864914169     
  0.729436374511831      -0.397555728542322       0.184777332961983     
 -0.100425591104427        1.01611325581670       0.718671707258348     
  0.478344443182488      -0.275376217687340      -0.583119088726306     
  0.692727604731343      -9.395860826245549E-002 -5.673422900850696E-002
 -0.239235487817396      -0.398264747289410       0.289287242920706     
  0.335694872701124      -7.150045058509577E-002  0.124613188279246     
 -0.306480011449143       4.784920365837386E-002  0.521754281619154     
 -9.347048157287970E-002  0.423473009309307      -2.595116283718154E-002
 -5.215339784308552E-002  0.607181369606422      -0.201621271782353     
  2.313480156076284E-002 -0.224041273925078       0.121067685099157     
 -0.191799383758973       0.562010339758409      -5.557036507553997E-002
  0.124306109564256       0.658650835183425       0.274504030865100     
 -4.018893242850632E-002  0.357356451206714      -6.668867206494900E-002
 -0.335187633695013       0.400876555275716      -0.202894313131897     
  0.976415866473932      -0.575799232111921      -0.306427653424989     
 -0.539206894410476      -0.137198933791468       6.640419899200441E-002
 -0.526079988401944      -0.130629243931025      -0.212968404945699     
  3.202230881401975E-002  0.644956673126560       0.251640250485363     
  3.161363311994067E-002 -0.712197226533849      -0.123598659565690     
  3.171045564717108E-002 -0.302819221851497      -1.159767802623230E-002
 -0.104230754290190      -0.528211982115321      -0.105358349765457     
 -0.675562345398960      -0.367342805859733       8.515490193262659E-002
  3.606751214392290E-002  0.149721892398394      -0.156268136948770     
  0.315652724318503       8.028845293113948E-002 -0.110405353549505     
  0.237010875811200       0.366671799131830      -0.292351827306670     
 -1.317143426228424E-002 -0.177007889956476      -0.238517440652616     
  0.129017642302468      -0.262254646285329       0.409873063770417     
 -7.386538504466258E-002 -1.839364138684167E-002  0.133856500706149     
  4.641480602599496E-002 -0.735214014386830      -0.121857473569119     
  0.407731428880775      -0.310099527163709      -1.108897164886500E-004
  0.351998234854605       0.717341606905434       0.229205461130159     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.73339658275426        2.00071513100945       -5.88263971113315     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.06884997570585        6.61175678320744        10.7523708636502     
**************************************************
     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
--------------------------------------------------
  1.791693401464953E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92765409051798      -8.621140076287602E-002 -0.129828432362144     
  3.881851292925409E-002   7.92780203971961      -7.991275747119585E-002
 -1.585389992216646E-002 -1.628653443324133E-002   7.80317707560938     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.705799264177328        7.36798240177152        2.35590224363785     
   4.63751256186937        7.15589810374424        2.31028600816601     
  0.662201116868675        3.26287634516281        2.38802990328000     
  0.539006281426850        6.92505965083079        6.29266169175263     
   4.55669489621199        3.12661991629667        2.42266157862305     
   4.55448746196445        6.97988097715265        6.25116515805203     
  0.344410011421512        3.11099978144556        6.28184077977821     
   4.33844249328592        3.02215174884717        6.34197600046208     
   2.50106790634424        1.15922379365705        4.43729446893532     
   6.40058328352333        1.08533767232116        4.29301244989615     
   2.52135191197232        5.09344071948445        4.28050450935611     
   6.46000054010859        5.09105436175868        4.26447681998768     
   2.48551342961356        1.18671034454710       0.471012799500498     
   6.48007517532291        1.15528146202403       0.342668451720659     
   2.52658247412945        5.13536116748681       0.414100099025932     
   6.49853805915140        5.07810159328600       0.365953012067972     
   2.79588901890463       0.854669471179818        2.46084146424977     
   2.21926125151919        6.98526581544516        4.59102062930154     
  0.571262939639855        1.47728430668624        4.03283853128827     
   6.09952710211709        1.25874690315993        2.39054544478583     
   6.74993845109426        7.03377857812597        3.82578637010549     
   4.43756889662834       0.787464325728609        4.69109985355887     
   2.25635543121207        5.30376788442264        2.36698754401044     
   2.65686546129081        3.20584377133197        4.08181977470995     
  0.536232856939417        4.85342214075623        4.68496037155105     
   6.75932361427138        4.65405126993221        2.28424691340671     
   6.12586128731650        3.02023086660091        4.58075320106544     
   4.50566678103990        5.48312464767256        4.04925950863037     
   2.20660749378155        1.59578329286977        6.30618808464855     
   2.33738602994726        7.17765250306282       0.186615049259901     
  0.585584203524138        1.42417179809372       0.797831233699717     
   6.76787715696400       0.733606402451703        6.18627807196993     
   6.59131488985703        7.00138844127821       0.701777908511419     
   4.38988161784356       0.972227509116015       0.166779359817414     
   2.89793473366742        4.93672574115855        6.29978313846495     
   2.66364026910605        3.15957216406579       0.679588016115363     
  0.581503168426935        4.96081203492269       0.117637816568252     
   6.34309368438323        5.57003137570214        6.25197774977228     
   6.29643130384968        3.18645633322794      -8.247882325048018E-003
   4.45759943035899        5.06904099699157       0.638841601591358     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.508354903417     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.453712124662398      -0.478748682761827       0.306406546308546     
  0.174301413508675      -0.251421386179222      -0.139388484295379     
  0.236333962691239       0.176090788974782       0.128610120812000     
 -6.910441344057471E-002  0.233983203676218      -0.252048553240975     
 -9.459818628820575E-002  0.472431774355710      -0.432880939274411     
 -0.954592480824401       0.249229010297684       7.081411205754652E-002
  0.114938473266938      -0.382676200585351       3.905843109295003E-002
 -0.167241183549197      -3.956648060255478E-002  0.115048785143743     
 -0.281549465854008      -0.281431163375822      -0.467154938769075     
  0.761541109816534      -0.494372963215677       0.163408124485291     
 -4.931446727243443E-003  0.715855955066910       0.734837261449843     
  0.304624366123378       1.695590638491326E-002 -0.456692422096269     
  0.313831406789690       0.298552588527834      -0.252487361134979     
 -0.221631534016308      -0.426400542406232       0.320919571623168     
  0.240454666750394      -0.316080674141355       0.139788620411045     
 -0.123113509570476       0.179007089721222       0.481214797458127     
  2.776551104700001E-002  0.206319172949987       1.753999760583371E-002
 -7.940397826679416E-002  0.684803620894660      -0.172145609268599     
 -0.238393145058708      -0.343357682141381       0.200270990309109     
 -0.242375534237302       0.658051993080302      -1.473557861605174E-002
  0.103504385638315       0.437596045567675       0.258436588519839     
 -0.340355721981834       0.453193991657487      -0.196282987523911     
 -0.411156186713874       0.480023045556667      -0.271143619054987     
  0.994575881000419      -0.202112605379675      -0.240418499400253     
 -0.364975440780298       9.909253070797966E-003 -0.106782988484142     
 -0.519967938746362      -9.905233084899345E-002 -0.183297766505647     
 -6.821882084376936E-002  0.414472749397417       0.158643405370183     
  0.163023574194400      -0.740631738764974      -3.748967260782299E-002
  9.041271963633854E-002 -0.409526237542002       0.137968530118979     
 -5.474104723368998E-002 -0.590342175305293      -3.136252742333667E-002
 -0.482893297395512      -0.341991936373492       5.444270294949605E-002
  0.126379231397285       0.215503053632355      -0.111559917093711     
  0.215766425268543       2.069539979959794E-002 -8.570550217836051E-002
  0.492224982521187       0.307434440528710      -0.177899858261664     
 -0.187868180293777      -5.588343317748507E-003 -0.311173820147093     
  0.125758580707604      -0.342546440371214       0.379223931408533     
  4.570267739584715E-002  0.155375365175330       9.516357523109804E-002
  8.118522121361525E-002 -0.848695387066928      -0.137215697708081     
  0.228439610003714      -0.594120799824684      -7.516876685117380E-002
  0.525074961450728       0.796088844897467       0.327829244686999     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.17405838243526        3.89822376644374       -2.76419977687782     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.67272919756992        5.59885149644962        10.1635654944479     
**************************************************
     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
--------------------------------------------------
  1.791576164819298E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92541841902054      -8.689747317218513E-002 -0.126252850654667     
  3.879328746339550E-002   7.92541579267923      -7.319026855415274E-002
 -1.584651767941263E-002 -1.627895073765908E-002   7.79954358809255     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.697898104845889        7.37161862111169        2.37081388757241     
   4.63386386847901        7.14535343213697        2.31638402659965     
  0.665753021896591        3.26463545221175        2.38713103452491     
  0.538403065963189        6.92191284372432        6.30133883080256     
   4.55753973802384        3.13196871104750        2.43918555255517     
   4.55631708703572        6.97738797421870        6.26164013272988     
  0.342282460670020        3.10558996145135        6.28206459771222     
   4.32747080056005        3.02758867327406        6.34811644011537     
   2.48883845547598        1.16045060268861        4.44047857304403     
   6.39887381855727        1.09414732487137        4.30046938036080     
   2.51850361971742        5.09506945555782        4.28644687062530     
   6.47340407521648        5.07366077708811        4.26110912172557     
   2.49802726923615        1.17194852701349       0.490620453233561     
   6.47561906575072        1.16435114446914       0.343561415484240     
   2.52335385542512        5.13977207671687       0.418566628569691     
   6.48273639313881        5.07782144592090       0.375960325942271     
   2.79646943127860       0.879390192800218        2.45981256875359     
   2.21701923179034        6.98750372623557        4.58724738661699     
  0.582932280696299        1.48673257208035        4.02297700558370     
   6.08636948131869        1.25918575359090        2.39757181841950     
   6.76236303462029        7.04579132442996        3.84176136680530     
   4.46030949675113       0.790302122948737        4.70549826992333     
   2.26106005019958        5.30082733432026        2.37128819543311     
   2.67658676734055        3.17774525043030        4.07372797123046     
  0.521714538985036        4.83639556960815        4.70902016389693     
   6.73829885884449        4.64897916032488        2.29258339383958     
   6.14420691997774        3.05877683201366        4.60292147815198     
   4.50118733519753        5.46518669859014        4.02934596471391     
   2.19111752840585        1.59228859320359        6.30146239760790     
   2.33640322650550        7.15417066512267       0.184868694611218     
  0.576900206010667        1.39408925364645       0.812984059445537     
   6.75659896435227       0.731934309708233        6.17954553799165     
   6.59131998042884        6.99963927573243       0.714962603166476     
   4.36880312738142       0.995868900609153       0.144339634074146     
   2.90456280946835        4.91280309430368        6.30308421927134     
   2.65297054578568        3.15862881157044       0.693551084512827     
  0.570296785352206        4.94377132677830       0.136979568457302     
   6.34218939812239        5.57936027064127        6.24885598371670     
   6.31733028072146        3.20309889910204       6.264863886963085E-003
   4.45329531866034        5.06702345532036       0.629622413851317     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.523895209713     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.454602959752809      -0.476423405789214       0.221192269043736     
  0.214562431047498      -0.160450545383456      -3.772618734669329E-002
  0.255011382815825       0.138168172614499      -1.352321848658983E-002
 -0.166392970082662       0.262588036379159      -0.227258687222596     
 -0.189358259926271       0.457649328264406      -0.471209672501554     
 -0.927425322717786       0.282083739610122      -2.601376093285837E-002
  0.115312332953623      -0.390749753608847       0.205722007370055     
 -6.145875089618671E-002 -0.150890599424787       0.125170403484407     
  6.024160798938690E-003 -0.259176923233866      -0.476722905110491     
  0.729132396950169      -0.485437793767790       0.116328873334358     
  8.747279800201224E-002  0.408349301763829       0.646937848451681     
  0.102034399748838       0.296680523576746      -0.331485275074052     
 -0.124748688464008       0.548535134878268      -0.421088595190018     
 -0.187089640310014      -0.433109764693870       0.340623993519820     
  0.137315963898816      -0.547258388714496       0.189341681309138     
  7.103646729653482E-002  0.235679595783249       0.404898084815478     
  0.138728416527361      -5.167335649379979E-002  6.936773944552657E-002
 -7.214037032366313E-002  0.695227107797225      -0.113185682903106     
 -0.467428620784719      -0.378681431740456       0.248950901448252     
 -0.231632016160437       0.662519247131853       3.035278524143599E-002
  4.801950986001102E-002  0.168320865078494       0.212735053118199     
 -0.590444640947358       0.469323079226237      -0.287784614408748     
 -0.472416195176442       0.507821499685869      -0.271767051450849     
  0.876623371136551       0.148312708288797      -0.119641710458966     
 -0.117334331715497       0.163720990082935      -0.308461043811496     
 -0.422946178040993      -6.428587822691610E-002 -0.125651264250173     
 -0.148766914144679       8.432647615554836E-002  7.263856205419916E-002
  0.282865644554788      -0.660221611377133       6.898336468149148E-002
  0.134515454578010      -0.477903195891569       0.210487421747426     
  5.257666449234202E-002 -0.485154792596625       2.900238553199334E-002
 -0.299013753082461      -0.267787157051905       3.702465094934538E-002
  0.216893800365194       0.247731861960832      -1.091967178308841E-002
  9.342613489283703E-002  4.114035594168019E-003 -8.923001560250139E-002
  0.753377683012321       0.155299831227895      -7.505453576448297E-002
 -0.343419584269011       0.180410602776983      -0.359976666703742     
  0.131628894981726      -0.281102097090487       0.322650595690188     
  0.135133985003945       0.291375621889494       5.061335816964489E-002
  6.992202648684138E-002 -0.867650701318195      -9.305053412766513E-002
  4.990901855102556E-002 -0.812880319501699      -0.138391691543699     
  0.584117070287787       0.826136769799944       0.367519069408873     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.323571777744907        5.11590447030064       0.627763499372823     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.09256209665846        4.31022731515515        9.69512887332247     
**************************************************
     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
--------------------------------------------------
  1.791576164819298E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92542634780019       7.165090337851510E-002 -4.463751966360629E-003
  3.835125371535970E-002   7.92770547445090       0.150993811704906     
 -1.602075376356229E-002 -1.645794152218487E-002   7.88530135270368     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.601284835652829        7.20784534159138        2.80976333367985     
   4.57384317244060        7.37227390118743        2.79014881061942     
  0.612573069357108        3.20551701668732        2.72068677538905     
  0.285849684570924        6.90773782986273        6.75331859151546     
   4.62587160915141        3.40268928460505        2.59631291072438     
   4.17384112342750        7.03101972450676        6.69428008420914     
  0.329128657937485        3.03988833199286        6.64681068474228     
   4.44491107590912        2.96356630218779        6.62171913075821     
   2.39840988601383        1.18690340614706        4.69822814643984     
   6.41126394719360        1.23927887060183        4.62883731747107     
   2.48408905817189        5.12265399339493        4.73383834006638     
   6.37992038734152        5.22721333044940        4.60674782401057     
   2.36551069927522        1.17200122451337       0.664410338417464     
   6.44555134953930        1.24866074105939       0.709831670199226     
   2.48301204978986        5.15967120983012       0.755441022751085     
   6.40028341736412        5.22921746185772       0.717734882238708     
   2.57975399021100       0.884936989312268        2.48685991623085     
   2.36506076070418        7.09168975378067        5.03668094638553     
  0.515264223604526        1.44510022271717        4.42689597228516     
   5.96811135681310        1.53916988775552        2.63078070040660     
   6.58495731880548        7.32328195598977        4.36541074062456     
   4.41280374818381       0.980022481079047        4.92536852483770     
   2.06980023692315        5.37001232895617        2.73341650787095     
   2.68772062292282        3.13990639852277        4.37918510666769     
  0.337496324055043        5.04273216811752        5.06587158235970     
   6.70655203433526        4.85548245805262        2.71699833665252     
   6.32091349718349        3.21372121871070        4.92480833581830     
   4.46264263515577        5.37990926214085        4.33625189849752     
   2.13245241891156        1.32942144497019        6.69146259243560     
   2.09212711168520        7.17960324411426       0.561770963466050     
  0.437717179611944        1.50775828007869       0.966198900195116     
   6.70297499781868        1.12306807225350        6.62241517438582     
   6.73133848726595        7.21310432746268        1.11536465908879     
   4.33414656051493       0.850234108199215       0.387051793738804     
   2.89610318961424        4.83138911810914        6.66849190109117     
   2.59129798729748        3.09751505016363        1.04927098967657     
  0.363162700102553        4.89878717456483       0.379504807455922     
   6.09156034780325        5.56208545306296        6.67113993569323     
   6.14986255983893        3.20075052656463       0.419706538986002     
   4.55469111804339        5.44772316184495        1.03249842676230     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.375633421041     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.181740667890637       7.116309333069110E-002 -0.209818542472175     
 -0.159394973123268      -0.176637320497020      -0.321796771175957     
  0.602404391223272       0.252348604700831      -8.995528969925419E-002
  0.118272167198025       0.418464668814708      -0.165889427816793     
  -1.16667479873246       0.230302905423800       0.557437345638917     
  0.403896373774747       8.113979457973199E-002  0.276723149160733     
  4.386675474547742E-002  4.451403633190435E-002 -6.887085295035296E-002
 -0.447306479797961      -5.323472573100302E-002 -0.404558740096139     
  0.831034216258964       7.205323657268023E-002 -0.389449306065885     
 -0.129375372958697       0.723672432058944       5.676804646077521E-002
 -0.162032671679437      -0.251733450762648      -0.418082815998579     
  0.118768756300970       4.582809093883242E-002   1.04444399331866     
  0.428171566729505       0.140623455326595       0.116470057439142     
 -0.639504483884249      -0.279113507397416      -0.302739092266742     
 -0.431005893328072      -0.342857215435246       0.170302952450641     
  0.440963654439919       3.962123262249207E-003  7.986094549323604E-002
  0.110177484180863      -0.611112253631393        1.31488859071740     
 -0.680127225406401      -5.782569342502976E-002 -0.138109770649831     
 -0.562696998243426      -0.336275171149097      -0.422779930303315     
  0.580026798905636      -0.333912174940383       2.452566933257078E-002
  0.295458858637852      -0.787508419606519       6.007301067385201E-002
 -0.344883165418085       0.164589573659799       6.830191740519996E-002
  8.399858247651715E-003 -0.226518872134844       0.247186775114783     
 -0.112679785119329       0.425695348511448       5.771243744117115E-002
  0.745319791369764      -5.230206889386980E-002 -7.823016536268877E-002
 -4.894140107960389E-003  8.364116769705801E-002 -0.539348840927407     
 -0.643529017117992      -0.365134481731690       0.130169935552510     
  0.459635673166423       7.837656890759529E-003 -0.279192129571179     
 -1.494670447606620E-003  0.756900395533358      -0.324499975954280     
  4.087723625755894E-002 -0.750243327567539      -0.299591705427229     
  9.805407148213234E-002 -0.103710950021537       0.249866670379620     
  0.131778659091713      -0.573520182979376       1.713632459861607E-002
  8.654266137199788E-002  0.390498273009836       8.194096911622633E-003
  0.211505233362117       0.411697013964566      -6.738882787485100E-002
 -0.325056108923026       0.157228575272010      -5.097646439055633E-002
  0.552296586632634       0.599118103796720      -0.302791526790590     
  0.316990940345715       3.519077448369685E-002 -7.576618979909949E-002
  1.622158617647142E-002  0.140294978063673      -0.185474221388447     
 -0.195471444864370      -6.822770029428149E-002  9.664709783258267E-002
 -0.759017681275799       0.139923661597113       0.493064854911970     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.04739775678014       -12.2089856427429       -16.1699659134008     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.56143128903230       -12.5724109749751        4.60375830745533     
**************************************************
     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
--------------------------------------------------
  1.791576164819298E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92726815746289       7.652466468400156E-002  5.668026989414862E-005
  3.835322652448379E-002   7.92577123149848       0.145352376862421     
 -1.602095906763225E-002 -1.645815242876483E-002   7.88540240191051     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.602104435244212        7.20714333809044        2.80442798028631     
   4.57294168545770        7.37746723275851        2.79337290290384     
  0.610502657964764        3.19969300006359        2.72450279637720     
  0.275309370716551        6.90530428367428        6.75189015812388     
   4.61765489080819        3.41139417889202        2.60127401038055     
   4.17038781390415        7.02044166311645        6.70070384560166     
  0.332387789209971        3.03998897699520        6.65291620931244     
   4.44241424187368        2.96364533237584        6.62238318731928     
   2.41804560427680        1.17263106519429        4.70000556521275     
   6.42351884982136        1.24433787905377        4.64464512076097     
   2.48102399146470        5.11609207628801        4.72691304765075     
   6.37256463166847        5.22426689967085        4.60009523607048     
   2.36575150085034        1.18176810064384       0.672833260406147     
   6.44288467898336        1.25274576228248       0.711648083028832     
   2.47443622281927        5.15293647546159       0.750168527599748     
   6.41780726880836        5.22606171841251       0.715180569610271     
   2.60759968138071       0.886065136324806        2.49677030748216     
   2.33751665010159        7.09787564446311        5.03554871302291     
  0.530741093633840        1.43342450247983        4.41862085750711     
   5.95639177588668        1.54378567148630        2.62741524761943     
   6.61184004329637        7.34131002600102        4.36755289794718     
   4.40325704310331       0.995559197988356        4.93869373755815     
   2.09701636995553        5.37056852357935        2.71672169881555     
   2.70035965372729        3.15942790387885        4.36767310017961     
  0.327937902668943        5.03569601430713        5.06320003127027     
   6.68354865502807        4.86116380194417        2.69920111673448     
   6.31061593661861        3.22176672833499        4.91768059802813     
   4.46979757364726        5.37626313693870        4.35544331593536     
   2.15432894213420        1.33429307397229        6.68244517358022     
   2.08233021690050        7.18158414335830       0.545024872260326     
  0.445200875706880        1.49634415169378       0.979597710626229     
   6.71167258509482        1.11700527454333        6.61754737892982     
   6.72244715722833        7.21077861360508        1.12561386634903     
   4.31935826423320       0.879374203226248       0.419021500828680     
   2.90945214599207        4.83251659239795        6.68317160096564     
   2.60236270507036        3.06900564017889        1.05545138233450     
  0.364009724425954        4.88960879370957       0.358339043398149     
   6.10962429363231        5.56152320748749        6.65105890570445     
   6.12027107455741        3.19086013413112       0.410811025559854     
   4.54947640325766        5.47057245281045        1.04553032179643     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.404004709941     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.227033654718306       0.111734909024055      -0.154711356907786     
 -5.584281263663109E-002 -0.218142366665934      -0.405419730624321     
  0.598679439386178       0.235581635591203       1.280590235910623E-002
  0.198484086361723       0.461433322934093      -0.324668414725886     
  -1.14995037659488       0.147426260193321       0.490376228448191     
  0.353573738902132       0.156098584523173       0.338219127545046     
  2.368512578818421E-002 -3.841629649215340E-002 -0.245069452273425     
 -0.514828786144382      -8.074527344644601E-002 -0.422312974272190     
  0.606082685263207       0.318229115867574      -0.423620255489475     
 -0.236576181458537       0.798634805585534      -0.172521674781058     
 -0.139560172436153      -0.140660516072480      -0.333656318944971     
  0.277599247189618       0.113405149303512        1.10914443504060     
  0.552646157529558      -0.123518281197644       2.636953467331263E-002
 -0.710800789752091      -0.344917117116772      -0.194144025551162     
 -0.219651432683095      -0.249379056182096       0.199894693226095     
 -0.176643349917028       9.311027493886712E-002  0.116913200027590     
 -8.709287028923852E-002 -0.617580862006895        1.28288060518232     
 -0.481329087178242      -0.244827104499542      -0.116334451852766     
 -0.535485664292817      -0.183700135434051      -0.423887680481275     
  0.683063709547935      -0.328230392934332       0.161002448369125     
  0.168004602274287      -0.921823138361768       4.459393801084702E-002
 -0.205476166813631      -1.356634940955321E-002  6.316825067990900E-002
 -0.163435418979974      -0.214660568604420       0.236345929213413     
 -0.224069212325410       0.197224682551119       9.695037020951101E-002
  0.826432093388706      -0.133898426278964      -0.182485035923347     
  0.234446772174933       1.120789354811731E-002 -0.356692738051410     
 -0.495414438280499      -0.516027802148366       0.153826951136216     
  0.354533899841693       0.143722318175274      -0.299321802670569     
 -9.373272680551933E-002  0.834795682694437      -0.139010499541688     
  6.491963104770716E-002 -0.690671518864716      -0.229265290270224     
  1.798444214055767E-002 -1.022752122019096E-002  0.217929634512363     
  0.113365133939487      -0.498995056197616       0.145814794502006     
  0.145741197526007       0.476810050165913      -9.168403540113405E-002
  0.307551407557653       0.159121954631683      -0.317008695104437     
 -0.426307164104230       0.174655348696343      -8.849767766885430E-002
  0.383330094590665       0.910943641994771      -0.321696598597822     
  0.415563167118287      -3.563139494337401E-002  7.608640750923923E-002
 -0.123214252302223       0.180407419517847       1.316865088650558E-002
  7.270329821110330E-002  3.807601810284531E-002  0.135334942796347     
 -0.567162603148649       5.222921676113419E-002  0.298477579032487     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.36589913539185       -10.6333919574334       -17.3001238415095     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.80300231573402       -11.8889548654987        4.69319592245957     
**************************************************
     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
--------------------------------------------------
  1.791576164819298E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93662734199338       0.112183719214286       4.119743804793276E-002
  3.841464224093973E-002   7.90951690130768       7.576511196731807E-002
 -1.598219626407588E-002 -1.641833183333338E-002   7.86632362497890     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.618924645517693        7.20354392792565        2.74171910357408     
   4.58597965596630        7.38953624444081        2.76118952200439     
  0.619171255553535        3.17259707687501        2.74162664298781     
  0.232192057704404        6.89397112598912        6.67880855272667     
   4.50842236113504        3.47479788232917        2.65763355381608     
   4.15533104843532        6.95190311928429        6.72871069042343     
  0.348855160157702        3.03132242568764        6.64907550231860     
   4.38530083604214        2.96809811023666        6.58363783560146     
   2.51082862490363        1.12901084387562        4.63654947958990     
   6.48054577714481        1.30616647371523        4.66127204451810     
   2.43272394423780        5.11104741224401        4.62633778667494     
   6.42466870095351        5.22218702719095        4.65624060011384     
   2.42342431856357        1.19434175102574       0.712651889893837     
   6.35977438686550        1.24370344316840       0.749775770387264     
   2.42950192267681        5.09646662690835       0.731183518541661     
   6.43195724982565        5.22738882126031       0.701577909024165     
   2.66625073365069       0.745969108882181        2.81816370442008     
   2.10640034801610        7.01440052950475        4.98156811842086     
  0.592787917623575        1.38434339307249        4.26984276656690     
   6.08252205227093        1.51518508133093        2.67504863560135     
   6.76217599850183        7.18938160592635        4.39724091859263     
   4.39055102550411       0.962792476673967        5.03960954407062     
   2.15325660642688        5.30722595436699        2.64758430813527     
   2.67342349679965        3.19497098660253        4.32531233700433     
  0.476228982682949        4.81727558848817        4.91830747362038     
   6.69952763920782        4.83571718771352        2.63063942117218     
   6.16016009046986        3.17390588297576        4.92485476064690     
   4.47177422279405        5.48319058203243        4.37409835949193     
   2.25128688520943        1.67281208249612        6.57470503535663     
   2.12944763207651        7.06518818401121       0.375303886945752     
  0.511327912444115        1.43374880854719        1.06267052964667     
   6.73920170019491        1.00640487083277        6.68469208357457     
   6.72485169765131        7.26180937845715        1.07555168568954     
   4.36811795319013       0.945460437564162       0.423509554786361     
   2.84600909560900        4.89388470168971        6.68081993569766     
   2.72586269035561        3.25072931984069        1.03158556360295     
  0.508143124366321        4.78770087816091       0.322366115403426     
   6.12584332321611        5.56872832265918        6.64005179985487     
   6.09116897785744        3.20749556150515       0.415590411088177     
   4.36379552008197        5.60048739218576        1.09583305507174     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.637199939723     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.182562859418983       0.165826180532719       4.577697810097651E-003
  0.973867825620783      -0.911726499721709       0.112518276498992     
 -3.976232495449359E-002  0.458478867005570      -0.309298486387726     
  0.610726550507346       0.108292975946378      -0.492121892030445     
  0.453918817362843       0.128012572940883       0.111978523927689     
  0.135723054763161       0.286931761399864      -0.263889006784161     
 -0.110677246034880      -0.355285543515009      -0.415117211575355     
 -0.505079209594126       8.701741196253064E-002  0.106375916638482     
 -0.900805559998284       0.676601614080018        1.13853491061109     
 -0.249215893656009       -1.07234756303709      -0.157119602017797     
  0.220829376773954       0.136505552514337       0.523090192225378     
  4.562615612226038E-002 -7.823120099076565E-002 -0.162998508795338     
  2.875461514091545E-002 -6.202143147109394E-002 -0.208995972392383     
  0.547331532258636       0.390333465290390      -0.216153538658163     
  0.278888080538153       0.878237927956412      -0.294205668673663     
 -0.418840284200039      -0.194101421047222       0.653543140635432     
  5.403720671208553E-002  0.345875716601395       -1.24323082944629     
  0.304839313134867       0.276390215123449       0.267329251123187     
 -0.503425053649833      -0.111030818638662       0.514624178206350     
 -0.319558101343104       0.127956038339046      -1.834475985472878E-002
 -0.123439980044035       0.422938822624839       6.139928511916135E-002
 -7.578993249768379E-002 -0.298183439458501      -0.408454619816570     
 -0.444598679196972       0.249968938107566      -8.773832734745354E-002
  0.494653601628958      -2.725342789690032E-002 -0.196237862564932     
 -0.457245867553395      -0.109921290412652       0.158503956949613     
 -0.176099075226399       0.122032738507531       0.234935635207714     
  0.220200570405974       0.556886928244859       4.228539272575730E-002
 -0.173651270757620      -0.239522466550197      -0.175020819639834     
 -8.873258288025393E-002 -0.634765785521068      -0.268080655856452     
 -6.504561444353654E-002  6.589164412323695E-002  0.361417887770577     
 -5.199138646557504E-002  5.023805554776792E-002 -0.208938686667177     
  9.886577559042609E-002  0.441461016161129      -0.203738851614186     
  2.778278911836406E-002 -0.479225194253933       4.060614062243473E-002
 -0.131800112887905      -3.879240438967278E-002  0.222826547056741     
 -6.741595478326184E-002 -0.355857474578084      -5.348244665709516E-002
  9.735150311884520E-002 -0.664975736177429       0.158339773698040     
 -0.237808478820145       0.437461205857280       0.404650992165942     
  0.246159501638815      -0.217549502943932       0.310007292197192     
  0.113321030162356      -1.822629897534742E-002  8.593073856728296E-002
  0.387886715858074      -0.531801504263080      -0.150770160646963     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.00068020044557        4.72143272426854       -8.80402623232226     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.78921497097115       -5.63298129426828       -4.03930515459253     
**************************************************
     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
--------------------------------------------------
  1.791576164819298E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93885485415545       0.115030671768372       4.527087028988240E-002
  3.843509497713214E-002   7.90863389386660       6.351785814762398E-002
 -1.597305434977070E-002 -1.640894044680302E-002   7.86182403960903     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.620995700644674        7.20530894761714        2.72972924138044     
   4.59346144512279        7.38658002171248        2.75082270733889     
  0.621250234643981        3.17269722455241        2.74147017023294     
  0.232268025956715        6.89337211851866        6.66242780168692     
   4.49509838373877        3.48337542441837        2.66352390407936     
   4.15419888961524        6.94555423258462        6.72745489808886     
  0.351579452193869        3.02788455807493        6.64162315654163     
   4.37419497452436        2.96965084670800        6.57295273536672     
   2.50023536504654        1.13421548134588        4.63109664657389     
   6.48506652895708        1.29926112841560        4.64896325802285     
   2.42578632030229        5.11780622377557        4.61528953515502     
   6.44288697203001        5.22230525159277        4.66510045454381     
   2.43532180895671        1.19156415143179       0.713037541186281     
   6.35113664058721        1.24372544462865       0.757275674409429     
   2.42761915301332        5.09661928001576       0.727445412246267     
   6.41845931909529        5.22942357013783       0.699667571825207     
   2.66305673419340       0.735644996667382        2.82673639819081     
   2.10475582117143        6.99519870596243        4.98049001930447     
  0.588573846433858        1.38878767798081        4.26595567708739     
   6.10331925012513        1.51801497902342        2.68644343156211     
   6.76655458897971        7.17018038091134        4.40697196151864     
   4.41194878708423       0.928733737710164        5.04180512315482     
   2.13447942410955        5.30837488645920        2.63906066246493     
   2.67865966518480        3.17880052298708        4.31408894838582     
  0.486326007980314        4.77109081320477        4.88760843911204     
   6.71430265316959        4.82255128267902        2.64327059213058     
   6.15423109494709        3.18780506182164        4.92831333677156     
   4.44997453089520        5.49998919585545        4.35746130588903     
   2.25167321702008        1.72106963403928        6.54500307096193     
   2.14396073628563        7.04803338726261       0.364601882498846     
  0.518083345514122        1.43294257755657        1.06004599702367     
   6.73613025574206        1.01413355393784        6.69646104842419     
   6.72927416630962        7.25710425400462        1.05097020709329     
   4.38777112597889       0.927130517683850       0.412169541154466     
   2.82291168318968        4.89306659961012        6.66638992001307     
   2.74150390228153        3.29037313019915        1.03135688843829     
  0.524668801770205        4.78624522010564       0.339014306493017     
   6.12646742345839        5.55840096721476        6.66479103093558     
   6.12177290097072        3.20986053782735       0.425236773856803     
   4.34590360526961        5.59134211276012        1.08459888737566     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.535655211344     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.248334752580803       0.132387274099823      -0.107523312933687     
  0.912936363679258      -0.896046224536373       0.222004987891869     
 -0.140841935862716       0.518633928552466      -0.456532242817328     
  0.531369058974039       9.944061012945050E-002 -0.302402271187244     
  0.674232666905443       0.163170353530391       0.154891141431745     
  0.188248761353737       0.253849537750940      -0.450801876175262     
 -0.317640439247085      -0.241754052752763      -0.274797163899753     
 -0.253593888480220       8.762483625725817E-002  0.142734626553953     
 -0.544380657059407       0.608086216437999        1.24409636773639     
 -0.354112010121505      -0.827838792731929       0.136119331023084     
  0.324953381359841      -9.591677064434519E-002  0.527790223003996     
 -0.226745943649374      -0.262512978580997      -0.301467935218704     
 -0.115074131186290      -1.179597780978654E-002 -0.214768425591293     
  0.798436528128517       0.495224410311349      -0.313064315260816     
  0.148294101319809        1.06617506083064      -0.387469604268944     
 -0.136090097075266      -0.366727336735323       0.889335972178313     
  0.125580040447589       0.303463646863217       -1.34812009618712     
  0.132289799452365       0.510146768479708       0.236838265786664     
 -0.532545717291878      -0.265892009660259       0.593428761993967     
 -0.426470313588357       3.194079521490099E-002 -0.166208222357348     
 -4.806363347579178E-003  0.440985936582882       3.360921584336745E-003
 -0.352639962118975      -0.118649626379912      -0.451592054748007     
 -0.348673246111162       0.283951275667549      -8.665871866828674E-002
  0.572530428804989       0.183294366214590      -0.251517386676182     
 -0.420768825328531       0.101281336459621       0.290752783805580     
 -0.375875387502288       0.300119941372962       3.161723867532416E-002
  0.180290887929611       0.419393264132617       2.782199812386803E-002
 -5.879315636883105E-002 -0.327851858056425      -0.109128505165890     
  5.786825921796610E-002 -0.950198849573180      -4.158142896416870E-002
 -0.182943946274558       0.262278296212298       0.336712331028052     
 -2.457362204485540E-002 -4.338691119827803E-002 -0.231352932371049     
  0.214755674341599       0.368470703689868      -0.319425380149591     
  1.720681465909074E-002 -0.524150483472237       0.213957326451381     
 -0.293859363685592       0.129853684907788       0.338804813286860     
  2.600584666880428E-002 -0.404470291907321       1.036186489640580E-002
  0.143181575949882       -1.21065884142747       0.134030519112067     
 -0.302224248521684       0.449629860270811       0.275547371799685     
  0.269862781037754      -0.169760305255215      -1.656074198648261E-002
 -0.132241382494577      -6.400820187735549E-003  2.541048302456587E-002
  0.472568931412844      -0.468730272762230      -3.369423157809057E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.17651950843515        7.71762160253143       -5.72624490585045     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.77896205816856       -5.36641614584574       -4.99431203918821     
**************************************************
     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
--------------------------------------------------
  1.773712581589602E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94139010542323       0.116911387527656       4.876499396484212E-002
  3.845642611356081E-002   7.90790129271077       5.119887698050692E-002
 -1.596383478521201E-002 -1.639946929103656E-002   7.85728623533588     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.622109509731729        7.20680836493480        2.71777613333213     
   4.60200763354524        7.38258994464320        2.74069727830320     
  0.623687468482838        3.17341476202736        2.74007973049591     
  0.232614477899747        6.89259393554058        6.64520159299399     
   4.48338330059401        3.49174595671517        2.66910836010494     
   4.15360415339677        6.93915489245572        6.72473311806965     
  0.354149265467738        3.02448356732044        6.63431787341466     
   4.36284544651136        2.97092841457946        6.56153893139685     
   2.48642603047791        1.14106572655025        4.63045522722841     
   6.48921741864361        1.28791176224557        4.63554032756009     
   2.41971976465185        5.12512223797951        4.60693120564541     
   6.46062615107939        5.22173730479382        4.67182068027693     
   2.44720700161615        1.18954147800781       0.713146325524783     
   6.34453935481467        1.24515119849378       0.763986707235958     
   2.42588598563309        5.10136012908976       0.721090852234653     
   6.40516463098711        5.23099208597609       0.701719123133266     
   2.66480320410199       0.728697869331318        2.81392692913376     
   2.10637918836574        6.98228943542164        4.98143778542990     
  0.577630434584258        1.39243190648427        4.26937035553459     
   6.12080816881537        1.52333685986531        2.69347739568551     
   6.77027290479586        7.15693988216114        4.41575300204481     
   4.42597658533597       0.895249783519917        5.03821334482849     
   2.10903983933101        5.31358718965611        2.63002041501726     
   2.69385003928624        3.16444236892538        4.29778655551544     
  0.492391733834806        4.72782581521233        4.86005838006721     
   6.72349953823767        4.81636879854764        2.65831132275225     
   6.14933959867416        3.20589686724854        4.93145179552406     
   4.42751021312088        5.51223592429528        4.34132630963572     
   2.25080511573422        1.75675009896935        6.51177103643802     
   2.15666587063773        7.03128865884695       0.358022752398297     
  0.525416803194296        1.43421519890077        1.05338420155670     
   6.73560719065791        1.02498883732974        6.70342324088686     
   6.73419319000108        7.24472229433548        1.03037962448360     
   4.40405297890888       0.908492509596074       0.407545874184780     
   2.80147734495884        4.88514954668934        6.64874361817922     
   2.75874438076527        3.31652488735713        1.03291751198172     
  0.539478029003204        4.79131233164837       0.357451282540607     
   6.13125475057795        5.54534804656345        6.69045783461732     
   6.14987253812498        3.20916367844495       0.435652938346585     
   4.33385386639454        5.57504432621053        1.07329845199391     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.429464668719     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.273524948881188       0.112028774145933      -0.233236844445902     
  0.807487303150443      -0.857882910363685       0.310229912265889     
 -0.228918091009866       0.556819888408902      -0.597516285852078     
  0.441834835306333       0.116682161409601      -8.408810181529927E-002
  0.871468334691072       0.154075739348564       0.173507959334545     
  0.252831237599336       0.213451784225549      -0.611020977212506     
 -0.546861055405779      -0.113740133420445      -0.111969458827909     
  1.081543597186803E-002  9.490085832747719E-002  0.159453512987971     
 -0.200532144940780       0.447013949337360       0.986667525114582     
 -0.468536878208561      -0.522929238377725       0.415874461420777     
  0.413922455017874      -0.312033700228793       0.481477218612418     
 -0.464337740463809      -0.440672217415801      -0.399386943661600     
 -0.233197355730034       2.576722703528815E-002 -0.171516950219292     
   1.02315959779708       0.534598212876643      -0.407029103040537     
  3.429092223960209E-002   1.05593512951788      -0.387005364154754     
  0.134581118407383      -0.530626533158427        1.11213886162128     
  8.657028791876645E-002  0.297607780033205       -1.10351590454948     
 -3.173340968801764E-002  0.690838639345811       0.196731863281558     
 -0.476659171195199      -0.362917258567243       0.602892644050259     
 -0.485102344415689      -7.695527035272937E-002 -0.282434039389087     
  9.260138793512485E-002  0.386764758952759      -3.610206412700783E-002
 -0.502226486026954       4.372279643221190E-002 -0.448769216405070     
 -0.213002673733894       0.276191602182497      -4.840751851362602E-002
  0.538809879446899       0.355384565543340      -0.259064196171742     
 -0.345090094071142       0.307790188443158       0.405314949196583     
 -0.504097264202855       0.430152333764490      -0.130916348422254     
  0.133033562747498       0.253399264347419       2.871372450197168E-002
  5.104290081937105E-002 -0.372262387361474      -3.348459326611768E-002
  0.187635045242941       -1.18940719719941       0.228489078588716     
 -0.271131442608173       0.465689502435344       0.253251665132497     
 -1.506076546673047E-002 -0.128324628321762      -0.245897329821928     
  0.295452590425810       0.266653104897241      -0.366639207171776     
 -2.429383019562047E-003 -0.463444610350808       0.334836159171587     
 -0.412815485649809       0.252754302553329       0.370405883275309     
  0.106123475417586      -0.395091915723970       6.687741107147424E-002
  0.113923187060331       -1.55206108008811       6.755912061976027E-002
 -0.389739762224001       0.384765516489526       0.114956423122639     
  0.246162956356026      -9.114606249232371E-002 -0.414998467237714     
 -0.311949553194642       6.014841507586616E-002 -2.354435213177330E-002
  0.538343242971090      -0.351584367716336       5.916290368850417E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.49619063899293        10.3681856600098       -3.30750765035224     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.37280162752302       -5.13656735867799       -5.33273026041885     
**************************************************
     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
--------------------------------------------------
  1.773712581589602E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94395324772328       0.118516240469646       5.186238040898869E-002
  3.848077885825796E-002   7.90762361828134       3.848251290417386E-002
 -1.595482532646920E-002 -1.639021397462891E-002   7.85285184365376     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.623105404475393        7.20935308045073        2.70493446961227     
   4.61115788108650        7.37783088094885        2.73028624116521     
  0.625788629235998        3.17494802696826        2.73781240874045     
  0.233709574903100        6.89176492241863        6.62739222655974     
   4.47297990501366        3.50028672459816        2.67422120128306     
   4.15396468192358        6.93311826908759        6.72007448311257     
  0.356285247630848        3.02128542679111        6.62778215591567     
   4.35118714660634        2.97200103058264        6.54926292630231     
   2.47168444274129        1.14956976461312        4.63274299285755     
   6.49158461898728        1.27406369163703        4.62404904715022     
   2.41575472550578        5.13162601261043        4.59967837369377     
   6.47520836239913        5.22016392648204        4.67656479290333     
   2.45814068790587        1.18838811788814       0.712528478334597     
   6.34159356256977        1.24909572196185       0.768694253198210     
   2.42444601136203        5.11039547186713       0.711994365325448     
   6.39293185601951        5.23084903181643       0.708817317075244     
   2.66864599111262       0.723991954532633        2.78510557531184     
   2.10715996129135        6.97774208671057        4.98366236818389     
  0.559614817741849        1.39220057365689        4.28226650663377     
   6.13132187060294        1.52782624811323        2.69687807151786     
   6.77375120339566        7.14966327626830        4.42396864764949     
   4.43158842652597       0.864129977730315        5.02577373374358     
   2.07832916251024        5.32250423732472        2.62277813435040     
   2.71807127116687        3.15466366374461        4.27707362999850     
  0.496161848010884        4.69240556201926        4.83789171455872     
   6.72313178581006        4.81841871618188        2.66952189035365     
   6.14361934219072        3.22947129262144        4.93582057071168     
   4.40573395435441        5.51878908413745        4.32466966488331     
   2.25244632880335        1.77711828728736        6.47914972654930     
   2.16313788066942        7.01686272583581       0.352150025385962     
  0.533073786435672        1.43380228793312        1.04233364378262     
   6.73881914202642        1.04043289701001        6.70285602371038     
   6.73998869715487        7.22642919355560        1.01178776409861     
   4.41422740600139       0.892607634788396       0.407518668578366     
   2.77989580006379        4.87209571776967        6.62732198102751     
   2.77815298114390        3.32501741965480        1.03618721720939     
  0.549894646778096        4.80365932520218       0.376055291737169     
   6.13854102131509        5.52838711430466        6.70961941965591     
   6.17200428519839        3.20704948817131       0.445281656720663     
   4.32981291643727        5.55277720999054        1.06327843984386     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.373020359293     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.298376872415398       0.108507130671232      -0.336939835684405     
  0.691110763450927      -0.786284915497819       0.367300865645321     
 -0.291987190239255       0.557204231765813      -0.705076934236097     
  0.340297214964886       0.134702341857855       0.105754987073529     
   1.06496152251924       9.320344981537997E-002  0.144304646909754     
  0.311621907120500       0.168600421283956      -0.739379775919394     
 -0.749334325967610       1.248027780720060E-002  4.300871916798858E-002
  0.262141975930329       0.111060337230200       0.202058260795606     
  0.101244608304373       0.188145805721834       0.517758585995165     
 -0.587585437291843      -0.221685715227889       0.638636100132939     
  0.447737055591063      -0.437322581684848       0.415583684601011     
 -0.639439117520167      -0.558566463732448      -0.449453299482532     
 -0.314230868935490       6.970765060818480E-002 -9.853435536486192E-002
   1.16724977349314       0.496721305130469      -0.478591195128736     
 -4.897569068113467E-002  0.774174193941826      -0.285767397706260     
  0.372847548421419      -0.644466840058832        1.21691437120703     
 -2.183074142344308E-002  0.310079616768245      -0.675676845271689     
 -0.135358834470467       0.759707007236081       0.139559052636021     
 -0.350887468774517      -0.345111384402572       0.514352610153994     
 -0.478260480699195      -0.172679275731445      -0.321159107437034     
  0.152880748563158       0.271732693095267      -7.358212445783555E-002
 -0.526096746451369       0.175972696795793      -0.397214650583077     
 -3.312354483783269E-002  0.213144107247376      -2.395570048052931E-002
  0.371372223607206       0.467426500957998      -0.200106126912900     
 -0.215973923913856       0.452808451536594       0.483306953303711     
 -0.524957370280301       0.477316851962484      -0.249756939854546     
  0.103314209148742       5.344887848101465E-002  1.284558294666588E-002
  9.516033039270333E-002 -0.355629603349041       4.007513175233477E-002
  0.244836699193930       -1.30630590126341       0.518168623039609     
 -0.276152574890673       0.638737991034226       0.151811679492285     
 -1.140496446956596E-002 -0.167796308081297      -0.236993736556446     
  0.319423510966588       0.153149941140178      -0.371453459486516     
 -4.529251590384153E-002 -0.291566919530855       0.411393791301546     
 -0.479420596181395       0.303363172761836       0.328887948502993     
  0.180658301361954      -0.338085278257401       0.143491318348934     
 -3.179851832798918E-002  -1.56978740512908      -4.970555526060079E-002
 -0.485158842912574       0.246212758396105      -4.727208233344904E-002
  0.185706610125865       1.577939138778086E-002 -0.709895356833017     
 -0.417322770655969       0.142377431183887      -5.821028995952792E-002
  0.549159677514803      -0.188319779942483       9.608220701137707E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.11370077759807        10.6787703372281       -2.18103601880003     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.25003648269046       -4.26897241755173       -5.39145998927573     
**************************************************
     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
--------------------------------------------------
  1.773712581589602E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94667771516226       0.119595759124712       5.480029595124933E-002
  3.850063549856880E-002   7.90661508764493       2.622735865335498E-002
 -1.594425323562167E-002 -1.637935338369013E-002   7.84764833553371     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.623195741130094        7.21156835629938        2.69248105926363     
   4.62097067595922        7.37114812377958        2.72033755473976     
  0.626836983606081        3.17724679459194        2.73418729097736     
  0.235616553427875        6.89075228080927        6.60965857400419     
   4.46414897637872        3.50805752475422        2.67939125862359     
   4.15521434885911        6.92640421223076        6.71390345033639     
  0.357608855644287        3.01731932178658        6.62115695793647     
   4.33961782906860        2.97264431056945        6.53710953232865     
   2.45752772893561        1.15805767461682        4.63844892904130     
   6.49128819931325        1.25955826516169        4.61488842120797     
   2.41364495022376        5.13580539743001        4.59368292027525     
   6.48653256842068        5.21498230867893        4.67729475980527     
   2.46829962358618        1.18900027044014       0.711533157914983     
   6.34400972452087        1.25423250847004       0.771138574795849     
   2.42230367916310        5.12196318861463       0.702096264948150     
   6.38125170926616        5.22631986708631       0.722306463006866     
   2.67095828323199       0.721767549732922        2.74840150855867     
   2.10539230345148        6.98357849654858        4.98833808104100     
  0.537746308649417        1.38933543247633        4.30222085921451     
   6.13390614168645        1.53036486603969        2.69477366701061     
   6.77988430151307        7.14571083990186        4.43177448510191     
   4.43007922017292       0.836236111463407        5.00702483896932     
   2.04343598375400        5.33344594283402        2.61673737407542     
   2.74783804399157        3.15085679144304        4.25393260822340     
  0.499587560561323        4.66297374523916        4.82343042994366     
   6.71565422660354        4.82711042680607        2.67826380217725     
   6.13721237246838        3.25392405626011        4.93982079460693     
   4.38691930284519        5.51903545197149        4.30783884659175     
   2.25700272818723        1.78029964942251        6.44968000912363     
   2.16443108447354        7.00792720980273       0.348288868260108     
  0.540619478763462        1.42908008992251        1.02836091777915     
   6.74751357226365        1.05612563023861        6.69517825349545     
   6.74487519875427        7.20289550909695       0.998425643783822     
   4.41708939994066       0.881201974707000       0.411906688711784     
   2.76019215784925        4.85426886481663        6.60327134227957     
   2.79909629129331        3.31417615798901        1.03773525555449     
  0.555806676924431        4.81988372696063       0.393157518275247     
   6.15126505481191        5.50957442749540        6.71653328504802     
   6.18869329131955        3.20367751513059       0.454094411897466     
   4.33310325310945        5.52452527307334        1.05464731583217     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.370368439850     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.323541510990270       0.129094585459476      -0.419737451076635     
  0.555620854514397      -0.667042334524291       0.400283076418183     
 -0.330747389680623       0.523805166732867      -0.764609447377984     
  0.217933596963015       0.139268530241830       0.259519433410981     
   1.25071882859471      -2.355678890420413E-002  5.515919801078138E-002
  0.379361514137536       0.143203367443987      -0.844446065634757     
 -0.902007420555555       0.114059263230509       0.168169385092114     
  0.485269660654707       0.136802364305083       0.258030662675656     
  0.336350729037657      -0.111269445358934      -5.957827590120224E-002
 -0.685008579149536       3.059008889666065E-002  0.789717318384121     
  0.428466446936222      -0.441228070737209       0.346164145321927     
 -0.750395588290437      -0.580232661306919      -0.437115939772597     
 -0.374576698089250       0.112104876214792      -1.005021497545392E-002
   1.20289585380393       0.407937611687732      -0.531537166672488     
 -9.185137199105123E-002  0.282969996447644      -0.132324978242424     
  0.584886955120263      -0.674287398308561        1.09247550858013     
 -0.127114683769150       0.308045875228616      -0.190655577438885     
 -0.155245856492401       0.699585253069377       5.857241216021128E-002
 -0.159096720843213      -0.231662688500038       0.349872899608875     
 -0.416050294783050      -0.246591712150262      -0.287317590765079     
  0.162429698631044       0.115356198498666      -0.119289540570040     
 -0.471852414057101       0.276916262315773      -0.306680793773607     
  0.189924345244600       9.189796932576810E-002  2.509850436387215E-003
  9.608566398287534E-002  0.450947253883085      -5.560881774623545E-002
 -9.166522991727095E-002  0.545174308313900       0.498384861190972     
 -0.463824857367244       0.455619974872115      -0.279073306911148     
  8.203203357226654E-002 -0.150072914789755      -1.574408325677313E-002
  9.690884086247882E-002 -0.282651812655588       0.111620812848261     
  0.230523630932722       -1.28024302752107       0.816080328254451     
 -0.201635363341928       0.739263126540292       4.581939252210154E-002
 -1.918067218057663E-003 -0.154522142588346      -0.210925231718948     
  0.274990919853061       5.566111594638124E-002 -0.301527525614715     
 -0.105746947841920      -4.428192193893247E-002  0.447807503013277     
 -0.464813862435392       0.287024804076068       0.227375337320176     
  0.242700028636486      -0.235833945778147       0.240484072779165     
 -0.268104103120684       -1.30226187975565      -0.194249905755584     
 -0.551970356098545       6.458386436506414E-002 -0.184911347756701     
  9.820834775052226E-002  0.112786682389843      -0.843958360601717     
 -0.452064428251226       0.209249151638441      -8.150940147687305E-002
  0.477670585961844       5.568545889664368E-003  8.886431743307022E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.04915230222710        10.1693792815161      -0.834335806688623     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.43003395283011       -3.28229703290061       -5.35928063655991     
**************************************************
     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
--------------------------------------------------
  1.773712581589602E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95006822566995       0.119363941170772       5.692415620829840E-002
  3.851957989377355E-002   7.90574649479353       1.476100619215358E-002
 -1.593383696403894E-002 -1.636865286416404E-002   7.84252152055422     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.622158866477670        7.21370058425738        2.68067889029709     
   4.63196425721118        7.36264656561314        2.71182598266891     
  0.627430717586948        3.18033289793666        2.72964847350755     
  0.239097113500218        6.88956362047992        6.59315851301618     
   4.45737079728373        3.51460255280172        2.68433092624399     
   4.15746588613028        6.92026609002682        6.70624392520608     
  0.357719377674475        3.01342044548682        6.61465722754768     
   4.32870633475273        2.97310622916774        6.52504736803680     
   2.44550818152510        1.16518147479514        4.64450309058754     
   6.48851939960986        1.24452782077943        4.60996724888132     
   2.41426562907613        5.13903433087147        4.58861263415767     
   6.49538524731277        5.20625301033045        4.67517126700440     
   2.47780518772053        1.19098817557794       0.710495750950157     
   6.35185403722548        1.26048775650326       0.771241638712303     
   2.41922122881907        5.13414172182803       0.691666887740751     
   6.37132665618972        5.21849570227698       0.740424294444076     
   2.66953197706993       0.723273549790680        2.71131044443311     
   2.10046715644229        6.99986309160433        4.99512928321283     
  0.512687594395200        1.38291145593339        4.32556656987359     
   6.12929597720542        1.52970841631749        2.68809721713235     
   6.79121750271800        7.14327059458866        4.43775148547787     
   4.42143693120882       0.811534101758362        4.98375223781317     
   2.00962811074522        5.34691717990078        2.61540039069421     
   2.78051600431609        3.15227816145505        4.23014109864801     
  0.502073756169499        4.63930877158061        4.81757015637093     
   6.70064665965349        4.84119635257810        2.68320689603738     
   6.13082760455391        3.27440839353027        4.94222715437665     
   4.37023939533537        5.51353592651409        4.29443006007930     
   2.26269521462166        1.76862718343221        6.43092788897509     
   2.16395329185174        7.00535254857964       0.343768642453134     
  0.549797176520007        1.42024543497342        1.01291775520304     
   6.75865007069196        1.07120142122697        6.68001308716465     
   6.74798538422940        7.17999160501874       0.989718321109695     
   4.41190659531661       0.872120509139892       0.419552004551822     
   2.74577996466834        4.83135864489094        6.58088370986748     
   2.81850496677020        3.28728721482378        1.03775969619318     
  0.556171367281849        4.83808462979775       0.406649233555869     
   6.16870594529172        5.49229515986654        6.70871368069432     
   6.19861822944097        3.20073544746665       0.459272681135944     
   4.34282319257011        5.49528513100088        1.04733270012691     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.384675331603     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.349239600479519       0.193161625433498      -0.470559529550846     
  0.399058863783792      -0.504763347454184       0.384899361838856     
 -0.341206164208010       0.456715445627020      -0.773532810343926     
  8.804739952850629E-002  0.152605023860689       0.374765642767074     
   1.43103870682287      -0.179884793906425      -0.104643625437689     
  0.438375746566874       0.135027033640292      -0.902442412027714     
 -0.979627973168653       0.166785451557575       0.265347941345272     
  0.654556070089233       0.144754449840819       0.337359197561242     
  0.459021122222651      -0.387687505696764      -0.573050853298109     
 -0.753381538819522       0.219307733617807       0.840777697284324     
  0.338556973854585      -0.361915032897809       0.301125981516308     
 -0.808705285750553      -0.513405990649958      -0.373405854248727     
 -0.424370060089629       0.135643680074464       5.802992265961478E-002
   1.11539798760257       0.276512963945163      -0.573262081500295     
 -8.579019565211905E-002 -0.232052567023566       3.774962075309981E-002
  0.761526430912513      -0.617669486817522       0.708110822101120     
 -0.178217295505375       0.253017298586459       0.222578577378836     
 -9.552889309345106E-002  0.498056372220767      -3.853290451193705E-002
  7.228501796305474E-002 -3.830823256268297E-002  0.142915207617455     
 -0.310591374323878      -0.289433551555527      -0.167926500605048     
  0.109031803766809      -5.903758916079552E-002 -0.173143870886852     
 -0.343913260656517       0.341945460991948      -0.198808950136786     
  0.420402673764460      -8.055613654201849E-002  5.536163764028453E-002
 -0.270134149029796       0.342120573866767       0.172754720649432     
  2.982871818426984E-002  0.597771089103126       0.439886979556804     
 -0.326671780725736       0.373213306179271      -0.215610239575113     
  7.552960266219944E-002 -0.328871622414175      -6.756729606053394E-002
  9.148500604555758E-002 -0.160514617098075       0.171871999130370     
  0.170930969485252       -1.13433166157330        1.06208511833458     
 -9.090315686758020E-002  0.770689152449904      -4.426837245104663E-002
 -6.450783340567270E-003 -8.336882329220682E-002 -0.162503157107209     
  0.184739690540676      -2.823866287318431E-002 -0.173397685214006     
 -0.174127978651623       0.190145956999531       0.448491049289361     
 -0.370037651150660       0.231184612975952       9.250993237809803E-002
  0.271531446400485      -8.573494942891227E-002  0.268962239548310     
 -0.527167827016321      -0.893740596015731      -0.318769698074275     
 -0.587419474495540      -0.123311249019813      -0.269069326061752     
  2.619684682185956E-003  0.183820698397863      -0.765303303727620     
 -0.420512773775530       0.261569973900039      -8.285648859875067E-002
  0.336425969225168       0.188677397977583       4.947621671868968E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.07985907166090        8.70367587220425       0.219947611722258     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.05150189269595       -1.94055639802093       -5.71566632759398     
**************************************************
     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
--------------------------------------------------
  1.773712581589602E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95417345367029       0.117220893977345       5.751109201528859E-002
  3.854257783345599E-002   7.90563154099694       3.107319369573657E-003
 -1.592187487971137E-002 -1.635636434844484E-002   7.83663386750504     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.619739013168492        7.21704666805940        2.66817880773928     
   4.64445693855018        7.35272813963366        2.70279494805493     
  0.627115528872675        3.18389802958737        2.72367671958993     
  0.243076804233886        6.88898998834655        6.57635099664427     
   4.45360376239292        3.51960662850725        2.68751900172384     
   4.16097839579566        6.91356500253821        6.69528268570108     
  0.356857390166981        3.01056250959784        6.60739500559105     
   4.31869237769881        2.97363390325699        6.51204889597326     
   2.43626242615127        1.17110373792295        4.64595580110426     
   6.48345173582829        1.22874628600865        4.60793336791212     
   2.41673842624248        5.14023756448926        4.58238041228145     
   6.50120559762871        5.19383123196851        4.66894623149514     
   2.48620703795221        1.19354921539003       0.710153466365407     
   6.36608887750322        1.26680997775487       0.768035600519119     
   2.41705526412857        5.14487519604307       0.680618601052368     
   6.36493370951658        5.20638742723285       0.760994050851250     
   2.66365686140462       0.728548085871900        2.67896216922263     
   2.09386296133754        7.02362717975431        4.99928942408498     
  0.490380867240951        1.37587382332582        4.34929656153084     
   6.12138706883840        1.52405542287993        2.68020603627342     
   6.80441799707429        7.13814139081997        4.44047469824531     
   4.40758505872028       0.789511941013432        4.95499383840771     
   1.98180541576365        5.36006329014652        2.61707026572157     
   2.80886651490704        3.15788472172543        4.20739303370152     
  0.505990157727267        4.62420963253458        4.81841373589389     
   6.67990643444366        4.85936354121047        2.68271327776697     
   6.12453687046232        3.28774766818614        4.94349037637681     
   4.35486493039653        5.50399450698017        4.28282443964061     
   2.27126506831751        1.74323115216771        6.42602154841268     
   2.16347156931841        7.01008469567213       0.336426615697852     
  0.559137732513796        1.40868636404777       0.995485681055544     
   6.77145785882421        1.08519867128004        6.65965119355008     
   6.74881647063230        7.15954438543695       0.985303799749429     
   4.39959695758372       0.866120118782597       0.426569940941657     
   2.73477003317177        4.80758031701572        6.56161019449862     
   2.83180851177107        3.25063230139797        1.03278591073820     
  0.549402739091801        4.85490204448706       0.414735945377227     
   6.18899199150367        5.47660735869518        6.68754182720052     
   6.20345341300490        3.19606904238334       0.463161573221715     
   4.35789489921202        5.46719001871486        1.04142737630439     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.387942063608     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.363363643047659       0.263817027926576      -0.485669385695611     
  0.235445993554963      -0.321067786457286       0.337330039868029     
 -0.327014996166911       0.385481541667523      -0.743705233292077     
 -2.121428892134803E-002  0.163513624345566       0.450724301484033     
   1.56912562935785      -0.360822050147995      -0.309991966048690     
  0.469066416480024       0.169740124098308      -0.927706747425169     
 -0.961899542136672       0.162323287898438       0.324163100991291     
  0.760183464383610       0.116483060249814       0.432256100096881     
  0.503719986613590      -0.615491429803847      -0.883015389083458     
 -0.778260147629859       0.356750098119706       0.821016362644004     
  0.196888408076067      -0.222494789493535       0.281871696415072     
 -0.810447243581045      -0.374424716436813      -0.253628282293885     
 -0.470049540868919       0.116048892657772       6.837214159060925E-002
  0.920591330444772       0.109780684744097      -0.574007570840251     
 -0.106012074163049      -0.614054363987671       0.182786962721685     
  0.909694775265272      -0.483727220150771       0.150666108534450     
 -0.175333479444016       0.165844016784575       0.514455224475019     
  6.683272447708939E-003  0.223868249905699      -0.136784890168452     
  0.273027032728618       0.177098933847974      -8.095267853789186E-002
 -0.183326034343580      -0.299486170278409      -2.683807076466401E-002
  2.582372127380138E-002 -0.191545288472975      -0.234936239309055     
 -0.170211807784282       0.380342057619048      -8.078081565048703E-002
  0.608177660490088      -0.264024343559966       0.102765260253487     
 -0.642108550175117       0.155870822614560       0.436379260749433     
  0.121296701242279       0.596948150180680       0.316251289131324     
 -0.141925538393008       0.229867779997352      -6.945604445231356E-002
  7.890348335205688E-002 -0.463687993254321      -0.151478732341260     
  8.095362104507876E-002 -2.194315598359275E-002  0.218823748605058     
  7.484972882048339E-002 -0.909350348266024        1.16825980639594     
  2.840993935170888E-002  0.712820939460047      -9.377229199687663E-002
 -2.869411059257717E-002  2.501513347315874E-002 -8.481149926881881E-002
  6.357428631679003E-002 -0.109383000033286      -2.640734718299007E-002
 -0.241215889760180       0.393284437699693       0.408198435539573     
 -0.186323886496067       0.150352101454307      -3.121429691586087E-002
  0.287459087131994       7.671689658500901E-002  0.233041277515299     
 -0.715514766073634      -0.468412431230659      -0.364881687665267     
 -0.560348859289050      -0.275440351588967      -0.281290462322649     
 -0.105258825594178       0.230140353633969      -0.529359415643263     
 -0.353320639740736       0.306770939218648      -7.548752563805333E-002
  0.139809954037089       0.333329118772357      -1.428055345897044E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.34307359591276        7.58511186615781        1.07722334688289     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.45207372493098      -0.445808351853578       -6.26291768969743     
**************************************************
     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
--------------------------------------------------
  1.816644084841772E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95087074237344       0.234842275332480      -4.010750907255974E-002
  3.873944346181584E-002   7.99167879058371       0.113276268418180     
 -1.580531031609814E-002 -1.623661887351360E-002   7.77926161625991     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.519690673161288        7.38053706374687        2.94382164063789     
   4.45788777411105        7.40151212261865        2.76650361020288     
  0.676408278033662        3.30183436330872        2.86759746267587     
  0.219676025240122        6.83396619443142        6.72809651313022     
   4.53855350642253        3.40110542033404        2.85159133301439     
   4.18868477730400        7.07630549358436        6.77524729674968     
  0.101830385756642        3.01838805069056        6.72619091321335     
   4.31112729027350        3.11958251755837        6.70721037807356     
   2.33801517539304        1.27706980462838        4.69458523549400     
   6.25412544391119        1.25154155780421        4.77521983100755     
   2.45864187224833        5.31033102356770        4.80915466266537     
   6.31113805014044        5.35869021624723        4.71205751099187     
   2.37096478221633        1.23045159338812       0.800674551576187     
   6.35426039936588        1.32080303144987       0.872752377634605     
   2.50435580236525        5.27443183060637       0.902459973783551     
   6.37303132847252        5.33249268842822       0.917336344138601     
   2.66764289216805       0.922916953900117        2.69563829167469     
   2.06462742563084        7.24145111003926        5.05716109529631     
  0.402450796733761        1.58790628406854        4.41841404353796     
   5.87293914971831        1.46833775889484        2.90397408232846     
   6.70877429962606        7.40028112102227        4.57032918013125     
   4.25667283477295       0.935301653302058        5.09458929159683     
   2.14563454375284        5.55763376439977        2.85043853842069     
   2.74247208830280        3.35180218848819        4.48626525376565     
  0.397294015031346        4.85546616320221        5.03545804314260     
   6.56983148672285        4.95129306286896        2.92227547198238     
   5.99148036195439        3.10657449177854        5.13449287094936     
   4.32440305844961        5.64091253002634        4.47549103188262     
   2.05902522326191        1.59306562174736        6.83229178619469     
   2.17281557378632        7.28308277317518       0.586493528087338     
  0.476353218237357        1.52811083665305        1.23564063551279     
   6.76696584822639        1.07213829650111        6.70032111719578     
   6.68857527051794        7.31950791531009        1.25777741242485     
   4.28719024120569       0.951221296009916       0.444183895439073     
   2.73971581876252        5.13437598417960        6.75239610559989     
   2.82161070365949        3.35369904458600        1.11366703654642     
  0.322892557826115        4.84087928448640       0.635991100450446     
   6.05763513729569        5.61594831284277        6.70632157579124     
   6.05191758516837        3.35386332586349       0.686565772510926     
   4.43332748044101        5.53047769752882        1.21983188588923     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.321175501071     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.293363754416533       0.154508461986530      -0.301661259559298     
  0.371286735063176      -2.275786664390079E-002  0.469516234712577     
 -3.490504384080095E-002  0.830055085911960      -0.454746686112869     
  0.477658817592548       0.343972936085831       0.386318938533434     
 -0.154315652377443       0.358248487665748      -0.246069398014286     
 -0.110523958942113       0.976623585722619      -0.373906247362500     
  0.453848371708703      -0.331618154143109       0.108777120734051     
  -1.27268233524176      -0.392141260183664       0.532688301658071     
  0.401199645294348      -0.205130470793472        1.02220283712735     
  0.416928032810844       0.132591096533532       0.377857658422466     
 -0.971947550431112      -0.448492444153973      -0.523056719778696     
  0.308040633469803      -3.869581831959535E-002  0.958928552812499     
  0.148692769347314       0.214649730768339       0.464854046142421     
  1.968165196586581E-003  3.642674574297014E-002  9.351320862540032E-002
 -0.991978544040884      -0.181086381245715       0.366901374775383     
  3.716250191951573E-002 -0.142906792985306       0.454679042703421     
 -0.348062813854034       0.313917937594490       0.135040007905534     
 -0.261150205242475      -0.182982549992764       0.160485583138781     
  0.227386751440880      -0.474216153767367       0.107869622577883     
  0.229907267348797      -0.137843754319338      -0.737729379554302     
 -3.225659040669117E-002 -5.408442723367947E-002 -3.804913825255717E-002
 -5.130247294183829E-002  0.189248092583804      -0.150574312857864     
 -0.355754997043353      -5.251287439940502E-002 -0.103828951734408     
 -0.165102033953651      -0.375020323982006       0.120128934478293     
 -0.211428306562073       0.116530316208510       0.347494340542332     
  7.552371532380193E-002 -0.219805703640014      -0.922573604502264     
  0.152024209127792       0.904830527707045      -0.334311570689762     
   1.03735050743654      -0.143784889789821       0.156362157250868     
 -0.125313615211455       0.640678588744208       -1.44497227032560     
 -0.248484751514509      -0.734703403290096       0.320117620573293     
 -0.188977663083585      -0.155396565421175       9.405148974404262E-002
 -0.141226003563066      -3.750474201000045E-002 -0.451917874056733     
 -0.154977070542382       7.635537654875460E-002 -0.128721634521140     
  0.300589470300925       0.319546259229956       0.397428976629039     
 -8.076202269946332E-003 -0.467334523337976      -0.386054539170564     
 -0.455947864641917      -0.501157268903083       0.343339808914811     
  0.415065837888260       0.149415472481488      -0.173682666111750     
  0.404931817172498      -0.289090782101094      -0.178076030878826     
  0.131099001928514      -0.616556111398157      -0.440759200119740     
  0.436286199120109       0.459528007373559      -0.167856780545413     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.88929228742018       -4.90992374349148        11.0797495341406     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.34818073746899       -8.71046325102756        1.60712035515088     
**************************************************
     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
--------------------------------------------------
  1.816644084841772E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94487866531688       6.790517891804991E-002  5.048915388188684E-003
  3.851396931780226E-002   7.90279341416181       1.041333497588962E-002
 -1.595767740894852E-002 -1.639314388626591E-002   7.85425561844714     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.351632432699540        7.29429870168169        3.17824143412764     
   4.54370768922651        7.20835008315316        3.26158536247100     
  0.330582871012633        3.18493052581200        3.27540023776351     
  0.139054552856245        6.92269592022683        7.14781727375043     
   4.28797365055549        3.43117352133849        3.23173808968992     
   4.05425125433331        6.86992986515435        7.14086503496164     
  0.157721900252488        3.01313670437798        7.12585157676035     
   4.12392565491066        2.96084882606456        7.15760493396120     
   2.24688453910758        1.10972828085559        5.20230400743540     
   6.21361296732464        1.24813199079790        5.15647960737342     
   2.17176121824734        5.00977121358566        5.19073881637107     
   6.17199215163515        5.13776736524907        5.23914983704912     
   2.28376449820383        1.14233612941081        1.30479100880572     
   6.25271130798703        1.23263106415402        1.21469542209567     
   2.26727408003662        5.17149870960576        1.21348928630143     
   6.16190702628869        5.15109691333489        1.27075184376703     
   2.50985374425857       0.745510034553332        3.22077286502587     
   1.75408528823180        7.03874097105526        5.62684279658122     
  0.301009787397482        1.40208500640608        4.96134983995576     
   5.90935930126916        1.53554617282353        3.05864899548358     
   6.53419703976508        7.21300143147992        4.84541447132002     
   4.12837983824373       0.761650332995872        5.46504288704081     
   1.80586213942035        5.30782116037502        3.21143623345505     
   2.47714352639740        3.09652071540750        4.88660613834680     
  0.165632841007340        4.68209412038667        5.35508921419977     
   6.28816357938526        4.84098741204104        3.19139614753937     
   5.84443651715839        3.15742633205815        5.39073853814339     
   4.08437144360146        5.41969507355741        4.90118143996011     
   2.00829207878141        1.52098788647466        7.21494097093544     
   1.91589533375845        7.07265306951988       0.916523266427401     
  0.293109478334020        1.39121685354143        1.62313245778135     
   6.46797730144101       0.950225741734432        7.17868290672690     
   6.48138302982122        7.27407810831550        1.53028918804241     
   4.23222229249742       0.905681317843274       0.928283870529509     
   2.46538997477326        4.86654354102435        7.19034839555878     
   2.50037991166010        3.22730143681032        1.54047598206320     
  0.220103704282514        4.89604383117799       0.941750377642468     
   5.89821556620945        5.44415368129725        7.11931690080628     
   5.88946974132709        3.09797691711991       0.893212994966650     
   4.17276113656947        5.39340333033655        1.59812214202380     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.375094616960     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.617667696979895      -0.630047617788040       0.236248824532815     
 -0.436470808787623       0.568215298102199      -0.258907748950213     
  0.154251878837607       0.767211123855058      -0.514941160602083     
 -0.699356613485902      -4.352487328127923E-002  0.351655282971516     
 -0.156254780534630      -0.698230265309309      -0.317464299362827     
 -0.508045144846283        1.08944074698990       2.663030081708545E-002
 -0.126982884076044      -3.514795673056454E-002  0.484122873866695     
 -0.320283576368662      -0.470135303765059       0.145421377869004     
 -0.343022163338953      -0.299981698803583      -1.821115009880343E-002
 -0.363262865041777      -0.430048614865156       5.563049325856201E-002
 -0.434973012812612        1.09309496991126      -0.388718390442691     
 -5.187245283827963E-002  2.031692723638235E-002  -1.04372913826505     
  0.119949051559191       0.320670369587589      -0.367959518905813     
 -0.865492504751381       2.888415915562404E-002 -6.272377864362125E-002
  -1.45718040470544      -0.760597840850567        1.25778927873393     
  0.701511907705103      -6.752122809399431E-003 -0.529237793299854     
 -0.140142559295607      -2.966607555090359E-002  3.673372720776266E-004
   1.15949613111675      -0.101575184734783      -0.997968885765913     
 -0.112479942080190       0.389960209265410      -0.297108069805294     
 -5.666370293891851E-002 -3.187592926195207E-002   1.04716616860799     
 -0.297145637404342      -0.454951381739978       2.108158048298739E-002
  0.306152631349773       0.260692808652235       8.622986880005709E-004
  7.742287320246286E-002  5.850773797854365E-002 -0.303125989352412     
  9.545420080858025E-002  2.487176111677472E-002  0.130732645856925     
  0.405388810827121       4.071242003710307E-002  0.610273659795463     
  0.363325037341126       9.396092430101824E-002  0.344730559413285     
  3.690969724906436E-002 -0.286391190034196       0.283400156053641     
  0.592374299470934       6.088423504569213E-002  0.175071043981485     
  3.674965862280329E-003  0.124062272802986      -0.180197281080024     
  0.543354000134212      -1.298646004255925E-002  0.274574308965441     
 -2.256716264487725E-002  0.186621162039061      -0.353975668603638     
  0.478988177837476       0.343751054469974      -7.283590018246670E-002
  1.727629482002670E-002 -0.812968141161506       0.312641091100403     
 -0.361949322250238      -8.798328008145222E-002  2.128183973909309E-002
  0.449607681577495      -0.430404683181644      -0.285043040938779     
  8.164979980031321E-003 -0.350476880246740       9.397746120984955E-002
 -0.290441996181872      -0.265493070666599      -7.533082923344910E-002
  0.151432728223862      -3.006779617345772E-002  0.574325553115482     
  0.426017215240986       0.461805134864277      -8.616688024162854E-002
  0.379415668351522       0.328649505878891      -0.370512473431267     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.32908077954630        3.69862197505707       -2.51296361129895     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.194782389319415       0.365719476173244        1.34259196689136     
**************************************************
     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
--------------------------------------------------
  1.816644084841772E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94527677786689       7.443446701050151E-002  2.347857911668598E-003
  3.851912571906839E-002   7.90356886036902       9.733050094664096E-003
 -1.596500612536141E-002 -1.640067259483194E-002   7.85786276067599     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.347745808520082        7.29537077434943        3.17870218438299     
   4.54522103557815        7.20907141270005        3.25539899191970     
  0.333840213533781        3.19643498779331        3.27643242115951     
  0.140373587842344        6.93591554022108        7.15581692198976     
   4.28998903880565        3.43860683349107        3.24357286934927     
   4.05039176825717        6.87025962735668        7.14242320684287     
  0.153836004045273        3.01465023941030        7.12907053471052     
   4.12337866179004        2.95745247392120        7.14909164999211     
   2.24510063378105        1.12036548002952        5.19336682827262     
   6.20738005973695        1.23788281282484        5.15894813901464     
   2.17577301505137        5.00756833790758        5.20179591660608     
   6.18057594284005        5.14364436879377        5.24200935684002     
   2.28617735838926        1.13252271333693        1.31475035059172     
   6.25895440460586        1.24677817381789        1.20784131336043     
   2.26309647952992        5.17866876995759        1.21070841516346     
   6.14218934286201        5.15624697882697        1.25694560339062     
   2.48992806266569       0.764492986378365        3.25730198080947     
   1.74246143423192        7.06248539332098        5.63332001793909     
  0.306126293120876        1.39578976126127        4.95024704895678     
   5.91040930350415        1.53070921247454        3.05122085004979     
   6.55049889059420        7.19094816171985        4.82663878499942     
   4.14220530662691       0.778277749431070        5.46632404849683     
   1.79904314652099        5.32861500554681        3.23829090683692     
   2.46790788558809        3.07143783265848        4.89648268936033     
  0.164205373406103        4.68330785728305        5.34052580068879     
   6.28649065556429        4.84235662967143        3.19283158442451     
   5.86471144122803        3.13849603504867        5.37749555266306     
   4.08482953201438        5.43074924239954        4.91730560610621     
   2.01951404202313        1.52256582706148        7.21363675170282     
   1.91620485230993        7.08832135695084       0.898967675159227     
  0.276040592871323        1.38554971435054        1.65386751961249     
   6.45997913505892       0.951086007082598        7.17474571961365     
   6.46449667912599        7.24788089373493        1.55601376161256     
   4.22816014708708       0.915986807939203       0.951048617940766     
   2.46934593747849        4.86748326260960        7.19217552440540     
   2.49417672774536        3.22697198546005        1.53317232495210     
  0.193519224846545        4.86984333916688       0.936088733122938     
   5.88297570338957        5.46580210419460        7.12420648050120     
   5.92061211457537        3.10215763978863       0.882629201969190     
   4.16494406494639        5.40059425559313        1.59210897632924     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.301769993173     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.571672193930545      -0.596313931150757       0.351006387763655     
 -0.396950566178396       0.633027871145668      -0.202458272824649     
  6.558139550061803E-002  0.670409542725398      -0.539772655368582     
 -0.719065421695548      -0.130738065533326       0.272100421672760     
 -0.142179697145432      -0.764284084002945      -0.424010543852988     
 -0.612850217456825        1.24677311096772       5.290236343096479E-003
 -4.817024558472383E-002 -4.162857939409460E-002  0.429189449609104     
 -0.328248852661084      -0.518291707727416       0.255313691163322     
 -0.362571520082205      -0.468373623550796       0.163241782955863     
 -0.196277508786425      -0.467828966222684      -8.064830343019809E-002
 -0.537798160727639        1.15169400685824      -0.457059025486914     
 -9.695170857231698E-002 -1.038510164781853E-002  -1.07090215552830     
  5.053207786995895E-002  0.559069756069769      -0.339376088964613     
 -0.931939337573626      -0.397857130924169       0.231552282338461     
  -1.49302028066659      -0.892445409535148        1.28663027439471     
  0.891046864392162      -1.192937689465435E-002 -0.313374743532889     
  2.342148900536489E-002 -0.133961266474926      -0.114777699176421     
   1.25019889116293      -8.440272973827906E-002 -0.936861657638499     
 -0.247289719440084       0.410354155346023      -0.183763517779327     
 -0.158550264459795       3.344078215661311E-002   1.07545895386709     
 -0.459807006874842      -0.204676996717392       0.179957726196167     
  0.192455331953480       0.206494737480518       1.683481891000401E-003
  0.209332126100087      -9.806708553773816E-002 -0.422511796345295     
  0.219988050753783       0.246839515827139       0.111062629895363     
  0.444698138591969      -5.782009736854855E-003  0.814045902823472     
  0.219141474723018       3.159274576481304E-002  0.193569403949207     
 -7.554446762642558E-002 -2.238343846113722E-002  0.395015363238825     
  0.595312688569216      -5.559600500853885E-002  0.113232305066570     
 -6.310659557430764E-002  0.150521542861463      -0.360610816498700     
  0.527216448130958      -0.175472892737846       0.401628312108920     
  0.100783629064822       0.153869303911025      -0.606260025200948     
  0.501337010691965       0.290476941764797       1.564000826294208E-002
  8.931614460727728E-003 -0.431303781522132       6.685886958771362E-002
 -0.247792928984980      -0.101787759609109      -6.818815271839390E-002
  0.390110914213929      -0.437884005008975      -0.427115472991260     
  5.358876598585458E-002 -0.263535178719349       0.199294907264524     
 -0.152837148629760      -9.000810478422554E-002 -6.789921673433226E-002
  0.263309913875619      -0.188338785101724       0.495092951328159     
  0.226977447307440       0.539628912792387      -0.165397451094337     
  0.470668376645797       0.274044946425712      -0.301181817046848     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.53338217243315        1.92863738289241       -4.45984689781010     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.686812494066725        1.30640190360354        1.44214823704910     
**************************************************
     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
--------------------------------------------------
  1.816644084841772E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94516314775022       8.036941261693660E-002 -3.944370787676774E-005
  3.852573660809570E-002   7.90494563123151       9.783714204711531E-003
 -1.597004585577573E-002 -1.640584985363197E-002   7.86034328023435     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.345249480327969        7.29581792549623        3.18053001831553     
   4.54557589951116        7.21145663365331        3.24943678027512     
  0.337607747168246        3.20982230644621        3.27690955948523     
  0.139976964401716        6.94844349081897        7.16380745098560     
   4.29221658409555        3.44510248583573        3.25482250099960     
   4.04424064062239        6.87236897201174        7.14364708678602     
  0.150263312844767        3.01618564479529        7.13262252622585     
   4.12273383683001        2.95275787807485        7.14038204525214     
   2.24079594266600        1.12947852852788        5.18576334695191     
   6.19979789986106        1.22489128164347        5.16070144041515     
   2.17737713556843        5.01015207126432        5.21171456050993     
   6.18835134903400        5.14935589155367        5.23954313164904     
   2.28954321269768        1.12489754609401        1.32349771259792     
   6.26024209730947        1.26056054764159        1.20182931242166     
   2.25147587075506        5.18286123420087        1.21425947014035     
   6.12597848973845        5.16054962224046        1.24244846697372     
   2.47206823858757       0.779738064538872        3.28899023815416     
   1.74850059821331        7.08323477432367        5.62580760380621     
  0.306170330112590        1.39554417668142        4.93584583558777     
   5.90872548132604        1.52402041843428        3.06069372050952     
   6.55811472088419        7.16494507123702        4.81184125364089     
   4.15886242122037       0.795638078996799        5.46496489381472     
   1.79684409521838        5.34875103264593        3.26133034948860     
   2.46349534236175        3.05061595113895        4.90569639004034     
  0.168970343571884        4.68284330844308        5.33766802676148     
   6.28840032338916        4.84782566455418        3.19907769102031     
   5.88152252467693        3.12054811537789        5.37059338026752     
   4.09466564671931        5.44172711557562        4.93373147186859     
   2.02885870255401        1.52602422402355        7.20701054983939     
   1.92319774854419        7.10097335765854       0.889040964147865     
  0.262671067959302        1.38199757790428        1.67446278281576     
   6.45917153538220       0.954967128886553        7.16851872910950     
   6.44820757123302        7.21795935916097        1.58192521353125     
   4.22045788981042       0.925956863380170       0.972428427047424     
   2.47702911206553        4.86208707210396        7.18480403167707     
   2.48897261497453        3.22219217646965        1.52760500296127     
  0.165154133481139        4.84380978690965       0.927336516596824     
   5.87117773971728        5.48488515761990        7.13337553609414     
   5.95748562433820        3.11176255033280       0.871140348098190     
   4.16035913594744        5.41301809510778        1.58173160979465     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.290557883061     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.513345707246525      -0.524005148786285       0.434592855394932     
 -0.382830976373697       0.640432224055502      -0.151100294745265     
 -7.962844185509922E-003  0.544834077835313      -0.556878595022575     
 -0.613063711523455      -0.203744430408967       0.134086922582848     
 -0.127724969479115      -0.799529563824646      -0.484351174716026     
 -0.688072596907032        1.30786661911155      -2.077753793615950E-002
  1.649144465245514E-002 -7.023278400875228E-002  0.367100972146571     
 -0.342175689590149      -0.500923234791146       0.306989721686583     
 -0.346653470152696      -0.610860884557435       0.356155215939734     
 -5.942897687282280E-002 -0.429605498726270      -0.197866687461598     
 -0.515083242402899        1.17411213706796      -0.496279497244384     
 -0.152644502585386      -5.740238615954488E-002 -0.952221099933497     
 -5.515354548257568E-002  0.774861235381216      -0.320303106841517     
 -0.935861826698363      -0.702685627054510       0.543092101644054     
  -1.34623095718707      -0.979100345497305        1.16435142777432     
   1.00399583202812      -1.143400200424329E-002 -7.648681617432787E-002
  0.154737945329300      -0.214971002981883      -0.289581139792744     
   1.13771279225991      -5.419814247123794E-002 -0.733729451378084     
 -0.321452740480110       0.358242551169567      -7.410673736844513E-002
 -0.214849278064289       7.764903800379251E-002  0.897609785240881     
 -0.516062468776132       6.213697086946212E-002  0.334238305692351     
  4.556387770380697E-002  0.143531912810482       3.041047903586394E-002
  0.289422874530217      -0.255497739983506      -0.395313285363668     
  0.320077227313131       0.451861987962873       4.028147344692295E-002
  0.465712083123174       9.110487574522581E-003  0.905578860420511     
  0.108426104425371      -7.288688394714637E-002  1.018873037083567E-002
 -0.155129704997376       0.229118934502524       0.461234705057475     
  0.466894879853120      -0.182690665128537       3.826607524865232E-002
 -0.106164479357860       0.116058327190842      -0.459091431218522     
  0.420540518955336      -0.287522002512246       0.445955656440106     
  0.214915778228473       0.100210562599967      -0.767692225014420     
  0.496311208061475       0.204730823068968       0.126796710532655     
  3.992450098564754E-002 -8.617325270365359E-002 -0.171034814065752     
 -0.109978287538080      -9.993046750724938E-002 -0.151665696790256     
  0.299692094776833      -0.395368973696255      -0.534334806103912     
  7.416693876366867E-002 -0.181667687472432       0.300832022929872     
 -5.597930266365198E-003  0.114170732637534      -2.531154192458965E-002
  0.384417919770997      -0.294170956480056       0.323873582162998     
 -8.433308483309875E-003  0.540388199619844      -0.164968185242183     
  0.552379054216143       0.171037531669862      -0.213713903323362     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.83833828922030        1.26934119713775       -6.47070035727302     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.71879021865877        2.12374030637034        1.67254490109711     
**************************************************
     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
--------------------------------------------------
  1.816644084841772E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89191078645525       5.294746134072223E-002 -3.835030822093347E-002
  3.861459745652992E-002   7.92566664055842       1.580752556256501E-002
 -1.586175232312182E-002 -1.629460111552653E-002   7.80704197147780     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.438787676076824        7.18070844596426        3.27808919005398     
   4.40991490624586        7.17991771263490        3.27522676086340     
  0.212709486065346        3.26284493394118        3.37869238525227     
  0.122394572006977        6.87927751248975        7.24930755371813     
   4.23421543925788        3.31786372382954        3.28789472070662     
   3.94951787247379        6.95988289318227        7.13239096624243     
   7.86283051434302        3.02651041372230        7.14772822344165     
   4.01155725450266        2.85891700541332        7.18009162754142     
   2.20905312761505        1.15102070951068        5.21329343019969     
   6.18820843652173        1.13096189249464        5.12565329126158     
   2.14870448610086        5.06987899257168        5.21305209971890     
   6.02425284246285        5.15680929748055        5.28559933489387     
   2.18193404877008        1.19357149985750        1.37925023273585     
   6.09604103166371        1.11609514791896        1.31468766698332     
   2.25914546669897        5.11616811753324        1.36117426550680     
   6.13850738090183        5.08039607702516        1.25220547752233     
   2.50979151789521       0.730413163074079        3.29132115830490     
   1.98479788057744        6.98423353485334        5.54636021276814     
  0.268379273579323        1.35435871145213        4.98601301846664     
   5.75289142504931        1.41683664416860        3.25656336243943     
   6.43401285443912        7.19851663721033        4.82480709931992     
   4.18166195449678       0.822004982168503        5.57248807224394     
   1.75685902326190        5.35363446596267        3.23578011668831     
   2.39927334580498        3.17235407770962        4.94306074812674     
  0.173155450085299        4.82091645720868        5.50286017879612     
   6.24017074978020        4.84772253726925        3.08244791084471     
   5.91881798806202        3.00693895127396        5.46895780792878     
   4.11248283657325        5.31261938550496        4.94255519414743     
   1.98575392139177        1.54014407399688        7.28326536153981     
   2.02457149168600        7.03001683360845        1.08503528392688     
  0.228508182527095        1.28077856167289        1.63623186737661     
   6.41720416871848       0.810665688029458        7.24338017937093     
   6.41234335087332        7.09938141521286        1.58592909409496     
   4.13544477567071       0.877711121626860       0.909274423644961     
   2.49230365417158        4.88368177354936        7.26507268439290     
   2.41887761316297        3.12421135321680        1.80676039005146     
  0.182654312746754        4.78817926932550        1.07058311922566     
   5.84566359685222        5.48831761086400        7.20443570423971     
   5.99727315642133        3.07499402561384       0.987826541400037     
   4.18444124244208        5.26049293816309        1.54041824151454     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.386862407016     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.699349918259257       0.745864043511353      -6.735866400249020E-002
  5.405635914208908E-002 -0.174087778788453      -0.323931884278141     
  0.473915187327680      -0.177806936713051      -0.747346161417346     
  2.618563502509846E-002 -3.516277648796751E-002 -3.665553530199946E-002
  1.801373183096625E-002 -0.176335016499950       5.568504479379986E-002
  3.653497752848561E-002 -3.578588839113636E-002  0.557940011764434     
  0.541605031298753      -0.213129315107408       0.259054383085544     
  0.228483379674137       0.460719103884495      -2.153235329454253E-002
  3.846329695847246E-002 -0.361559119734294       0.307967635241549     
 -0.508891183004802      -5.554757456406120E-002   1.06692845270475     
 -1.609089990234627E-002  0.175831640061423       0.625144286623991     
   1.05308126191392      -0.307648598335814      -0.652568062666854     
  1.251828533377090E-002 -0.617666422525256       0.133345067755409     
  0.554465948132731      -9.623659760944495E-002 -0.206783466817544     
 -0.969284891957166      -0.584861745986688      -0.304484423668331     
 -0.146659297010595       0.460044447679456      -0.197765786599673     
 -0.141439956721783       0.113380451975803      -0.528168377658315     
 -0.438253110338261       0.467289031424935       7.849760669774500E-002
 -9.901567271804161E-002  0.132718959254057      -0.201385376753698     
 -2.833980385104354E-002  7.087687449025663E-002 -0.819241104983143     
 -8.575948684589836E-002 -0.688947472558243       0.145882745708752     
 -0.486062365366395       0.430938659447830      -0.414002031319939     
  0.648715885317112      -0.656791941994792       4.696673423939848E-002
  0.152725776693971      -0.317381107124011      -2.315022617449334E-002
 -0.283942672331949      -7.740702526364969E-002  8.093731830000470E-002
  0.360211338259840      -0.452765724505255        1.56869258132049     
 -0.108342333333747       0.655909083327506       0.141915321262621     
  5.083043565942040E-002  0.232465098522497      -0.270943342831448     
 -0.435033732283155      -1.462522326051685E-002 -0.373786999858630     
 -0.255982826411639       0.227261660218898      -0.177246760683544     
  8.238179272778814E-002  0.295588669711406       0.346826542817160     
  0.481441103950743       0.320656845884795      -0.681049722106441     
 -0.118630516231372      -3.800948923525558E-002  0.312374221994132     
  4.871581391903225E-003  0.357643318559939       0.715845750735299     
  5.912523218606370E-002 -0.653412536273163      -0.124886146374027     
 -0.121563707020265       0.277218455354054      -0.482369778536679     
  0.153853649391449       0.223537959389714      -0.328716043290703     
  0.411619652720149      -0.224722796322271       0.110496975631237     
 -0.558954866776398       9.526165785449389E-002 -0.168217269307454     
  9.145052028699675E-002  0.263311784164656       0.501841123037941     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.6290181894375        11.0965393735300        15.1545832290874     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.12388066225722       -1.20690974607385        10.1152187804113     
**************************************************
     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
--------------------------------------------------
  1.835322062709233E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89959160014814       2.276675796541269E-002  5.567003339000600E-002
  3.854973272690591E-002   7.90774353263862       4.662289481011024E-003
 -1.607766039532078E-002 -1.651640106917327E-002   7.91331039321282     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.244341558778832        7.20638039701100        3.29326677865097     
   4.25957924001980        7.11633553881840        3.38020545275783     
  0.417364891177838        3.14203098207826        3.39940429917554     
  5.512225163579594E-002   6.82916156427453        7.27080939546918     
   4.20922022281379        3.18847130963447        3.26198606145797     
   4.04603512186583        6.88119928576139        7.41184058981385     
   7.66696432340358        2.97384330290774        7.45250603707928     
   3.89153330802288        2.93991374803902        7.25651837456095     
   2.09771426469828       0.971751164307632        5.40018362915163     
   6.00564828872955        1.08936695638550        5.41530181540189     
   2.06046078574988        5.04161018376475        5.36350200314560     
   6.02016066274609        4.99470223124652        5.35493499405483     
   2.11929631023763        1.01363287483499        1.38600593352748     
   6.05127484309552        1.07932841209858        1.43117107557777     
   2.07001283622078        5.05356833861882        1.47020713371342     
   6.10715638152746        5.00336340491268        1.44805892037602     
   2.38318227785836       0.728890058605995        3.33632274372527     
   1.89601680831615        6.94920158811159        5.66944633220504     
  6.678177965781419E-002   1.20330290959012        5.04253136437389     
   5.62335927616146        1.29317557121993        3.34431081259917     
   6.41542221867975        6.99416210787439        5.08477860478884     
   4.05120909318317       0.712742605473337        5.68427914752551     
   1.69382119319983        5.28415761389261        3.30846013024039     
   2.32951824248382        3.00055499748013        5.01790707973326     
  6.286735930102871E-002   4.68928378254937        5.64189528376865     
   6.33791733989230        4.64952302013670        3.39249962922691     
   5.68077634819431        3.03838761729292        5.62939780320618     
   4.11621615542518        5.30138499037659        5.07076646371186     
   1.81879902303184        1.48346352896928        7.31989974019075     
   1.85851977413098        6.99930858947120        1.14293514856901     
  0.128660267934224        1.26160614071679        1.83787816699289     
   6.38221822990636       0.814114160452304        7.38918559582566     
   6.29142270559923        7.03474947556655        1.66162687841460     
   4.05207245007244       0.750297269582934        1.08670493287248     
   2.59482000149620        4.90165054135885        7.53316174414410     
   2.28932645225470        3.01008895636808        1.83389219119908     
  0.148374614962131        4.72920735129218        1.10997958673941     
   5.82290467894869        5.36093791957925        7.39026383510476     
   5.68705360857131        3.02459229663397        1.06076797853998     
   4.16878877162860        5.27335177706464        1.93628963356087     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.484286294159     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.283489295581083      -0.112677646376078       0.577794990703200     
  0.112538004760268       6.662247118623715E-002  0.537620362288566     
 -0.582857257508867      -0.374927920241576       0.547010195673039     
 -0.239222576472992      -5.309399005868354E-004 -0.106994501392375     
 -0.192457786787652       7.756803554403757E-002  0.962972634994066     
 -0.329945423847556      -6.290127402775517E-002 -0.348783721971239     
  0.920147810063646      -0.304607336309683      -0.782730438191899     
 -0.380488890293192      -0.279036960116298       2.992887147874057E-002
 -0.321180649592192       0.878667290555426      -0.518383758238723     
  0.235292863261420      -0.790651921908402      -0.779663767962074     
  0.624123144990734      -0.699262748757520      -0.115408653126633     
  0.259821630905795       0.576311417990968      -0.320593528155135     
 -0.258479679698026       0.745229067627597       0.122198458973339     
 -0.348180792585901      -0.452324184225239       0.119058757833843     
  0.890156827304535      -0.283408447197601      -0.339376274917020     
 -0.506159875054210       0.561878253774210       0.551039272100174     
 -0.264501344887639      -0.290675561682727       0.252448025273051     
 -0.324767685695883       0.281982049617768       0.165925541881677     
  0.410544069431957       0.459146139876519       1.913863849201387E-002
  0.273361362776281      -0.172871989369214      -9.397462375173926E-002
 -0.484782498810642      -0.152138356378714       0.152815646400058     
  0.170433663043895       0.275641024183676       0.156128431070899     
  0.130335014515624       9.938635608158329E-002  0.241530052223384     
  0.287997230365504       0.388108944204889       0.240883156988683     
  0.258239703650183      -3.008612039983829E-002  0.509464552596890     
  0.194006818029130      -9.397304566164569E-002 -0.156039967600687     
  0.211902885608354      -0.124832798504240       0.431415672813842     
 -0.127794030745859      -0.208055640414965       0.136522407375317     
 -0.187655358799024      -0.208293081929870       0.703092963824693     
 -0.151790954058943       3.032902795218786E-002 -0.297130662496861     
 -9.783951282321876E-002  0.304077704943693      -0.844187943486689     
  0.116421816292242       0.138219573838971       0.429523673855854     
  0.260317663964245      -2.182400391479285E-002  0.144868348939127     
 -0.100144403983033       0.504190448253763       7.007650100373222E-002
 -0.380769811926886      -0.438763837728498      -0.352835792175888     
  0.283293443459674       0.399503547700811      -0.776262791940422     
 -0.370488453606814       7.454886046805310E-002 -0.375752217922658     
  0.410766052191581      -0.420880118159641       5.617205775240904E-003
  0.350755863932280      -9.482383669506583E-002 -2.289071913609447E-002
 -0.410427784714184      -0.207730280002813      -0.903324691629888     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.34003709743793        3.98045329108543       -12.7757791309359     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.92845858594068        5.06749432068291       -2.46702902006639     
**************************************************
     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
--------------------------------------------------
  1.835322062709233E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90083240888913       2.278622401847260E-002  4.932573178828181E-002
  3.855047848642397E-002   7.91082103029446       1.171654664267843E-002
 -1.607380521760298E-002 -1.651244068812923E-002   7.91141290208926     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.245842971221475        7.21300537282141        3.29417482865730     
   4.26662686019988        7.11144670200549        3.38650557787668     
  0.422438906230574        3.13949947506682        3.40782751104389     
  5.618390609425931E-002   6.84009741076062        7.27779172388858     
   4.20863012414700        3.19215708528778        3.26194466462453     
   4.05516657773994        6.87911698127595        7.41042041587556     
   7.66286553835592        2.97173506689700        7.43826607122075     
   3.88580705135719        2.94498294350644        7.25498873716101     
   2.08392761469753       0.976700321201463        5.40151185889991     
   6.00216208096477        1.09101238518695        5.41313854484064     
   2.05238599045977        5.04230594395726        5.35595853357890     
   6.00754015411367        4.99682628865487        5.35284143681310     
   2.11118243924472        1.01895795277109        1.38446003087497     
   6.05092807255033        1.07183048556688        1.42120603338045     
   2.07408209419623        5.07195281879243        1.48251291650054     
   6.12121893526908        5.00162215144475        1.44431942247739     
   2.39333595813640       0.721338058499810        3.32072870515221     
   1.89133723472527        6.95497506211045        5.66145756489558     
  7.696726690647797E-002   1.20552214692912        5.03866129693203     
   5.61790576349863        1.31646559785707        3.34818555330881     
   6.40187821074063        7.00548784137208        5.10384523235622     
   4.04323981175968       0.707140024185382        5.67128720222479     
   1.70361073063121        5.27028328943356        3.35708101679562     
   2.33721206080860        3.04961292764936        5.00718707264672     
  2.921988076724438E-002   4.70976445903665        5.64988531092954     
   6.35953271863019        4.62334314725376        3.39650497496995     
   5.69376794036213        3.02137343293134        5.63630450379691     
   4.10013651971726        5.29199535736799        5.07782632981365     
   1.80502713153708        1.46779813332977        7.32596880465133     
   1.84338841942781        6.99424842487690        1.17145532207664     
  0.128011900748845        1.23962002415820        1.83951631913922     
   6.36592620224811       0.778717313390963        7.36540194339339     
   6.27414546218867        7.02665917067875        1.67480267904881     
   4.03745258749934       0.749493269432828        1.10086299628832     
   2.59648876888001        4.89974238978623        7.54427818599154     
   2.27053795050645        3.03130101191618        1.82486625340762     
  0.158934299319593        4.73306860167188        1.08706692116260     
   5.81555909266119        5.34949064418226        7.35841876991041     
   5.70282082159588        3.02676044493015        1.07245860453230     
   4.18994566775003        5.26567831329479        1.95035453173823     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.438918279680     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.262116117582291      -0.230816625933973       0.741677588656673     
  5.901925590239410E-002  0.227666501428574       0.548413738662020     
 -0.650247497231690      -0.391246042414925       0.422631258300171     
 -0.205203962359039      -0.155518554610943      -0.210617048782341     
 -0.226359051347004       2.049195163188901E-002  0.905625435124668     
 -0.357104472204899       3.943903390913200E-002 -0.339259302946817     
  0.871239894465569      -0.229120788500729      -0.712689452710344     
 -0.338573611041133      -0.279846285687587       6.473505203338809E-002
 -0.123393508085043       0.763580412859482      -0.570082813777227     
  0.167785102500418      -0.879966130789126      -0.898235074830582     
  0.585212789591765      -0.493161776558231       3.279902431095604E-002
  0.359072298864709       0.525592173842020      -0.303623911468067     
 -0.172342351056190       0.671372455262422       0.211110978525578     
 -0.448338201769602      -0.346114073188549       0.246609754974186     
  0.799020092373189      -0.526751279209512      -0.191611264347111     
 -0.554555863278101       0.479623348288454       0.559252458921670     
 -0.366068485694493      -0.141026349819507       0.293992464026800     
 -0.351153530363501       6.348559188690769E-002  0.233880407696513     
  0.377936843404879       0.463400084298772       4.589574192956612E-002
  0.368829132132663      -0.378871877763327       3.537391768534528E-003
 -0.458144213515722      -9.837126891353583E-002 -6.152302780616084E-002
  8.402370458890961E-002  0.349163159990160       0.235549835916001     
  3.899527744455519E-002  0.274134476345813      -0.274425458118037     
  0.182508801949156       5.103738609513669E-002  0.416609269452197     
  0.523089634524997      -0.134829087614216       0.532808180312883     
  6.816615679996031E-002  8.715756538575023E-002 -3.373279617911865E-003
  0.121013890629658      -6.214351753098338E-002  0.481230717307666     
  0.110713180257127      -0.173153838213295       0.109873727876906     
 -0.163486297904960      -0.111642109835897       0.676534139379750     
 -8.527622904218135E-002  4.359584145733662E-002 -0.344040638764153     
 -9.386408197130745E-003  0.398065663577969      -0.861116955333932     
  0.107209100320751       0.312825192496406       0.482874515359252     
  0.342055642953069      -2.335392440692409E-003  8.623928021800099E-002
 -0.102416732693786       0.483369503653954      -0.112791058078739     
 -0.340236430804852      -0.334095533599023      -0.453701307189645     
  0.385550450282130       0.286372942747652      -0.733503659562886     
 -0.487799177397020       0.148760859473387      -0.241972643066596     
  0.350651457389350      -0.392371143641503       0.172309651964649     
  0.310304984777214      -0.176768001820327      -0.242725710004135     
 -0.506006952140842      -0.158245280819856      -0.959197906736527     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.80464408417628        4.50748997933151       -14.5492367476296     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.78948634785585        3.22986402884563       -2.03895501493048     
**************************************************
     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
--------------------------------------------------
  1.835322062709233E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90220814299097       2.220151152125984E-002  4.296109960613282E-002
  3.854905719157582E-002   7.91356390498738       1.903564583774342E-002
 -1.606891014019270E-002 -1.650741202974369E-002   7.90900357971216     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.246028614027282        7.21869142966707        3.29699020169244     
   4.27396015179789        7.10624172375447        3.39460985208798     
  0.426517341650677        3.13572229427611        3.41696968906576     
  5.709790802710445E-002   6.85106997589730        7.28303055925889     
   4.20723176129303        3.19568991417586        3.26333963768010     
   4.06334398788044        6.87645635467408        7.40768022307298     
   7.66047923661697        2.96906578332485        7.42265529322283     
   3.87971256520577        2.94942596652894        7.25368438067805     
   2.06969394679497       0.984969946905470        5.39958089134238     
   5.99963537806439        1.08750669660901        5.40767857400062     
   2.04808992716857        5.04086961695743        5.34833383242902     
   5.99723026614963        5.00043675760320        5.34885980773388     
   2.10207653816047        1.02733837655092        1.38300889692926     
   6.04903354610920        1.06240611243840        1.41317028285417     
   2.08160107965085        5.08686300243584        1.49359184896798     
   6.13247607487759        5.00100246673345        1.44263385738782     
   2.39549844410872       0.711345980034235        3.31306574208078     
   1.88300195037070        6.96020667016934        5.65734816614521     
  9.104529449969730E-002   1.21379894483686        5.03397365274615     
   5.61600437263999        1.33505878020049        3.35074276301480     
   6.38090342015681        7.01541746621437        5.12070341542731     
   4.03551275551601       0.704693366529202        5.66085309977438     
   1.71209364580771        5.25827405395408        3.40422540735538     
   2.34993872615795        3.10025936949299        5.00325927894227     
   7.90347406299429        4.75158233105185        5.70542505090750     
   6.38182498768680        4.59974997085373        3.40116963097754     
   5.70782419206917        3.00153453827320        5.64945055782995     
   4.08684323808603        5.28220819410437        5.08739178707640     
   1.78680877216136        1.45065521836027        7.33793647631700     
   1.82766590838271        6.98919678829634        1.19429520710566     
  0.127787048234481        1.22511626327057        1.82760548272440     
   6.35197933333100       0.746449577982170        7.34674226615942     
   6.26409315754013        7.01559331748970        1.69143502040849     
   4.02254476120978       0.752716549250862        1.11495963379493     
   2.59417457038326        4.89288694609440        7.54682448052996     
   2.25706759737088        3.05742806961140        1.80536010052132     
  0.161662220967501        4.73894492961791        1.06075245031700     
   5.81476260902342        5.33143001681180        7.33001241192250     
   5.72326878243825        3.02896337151692        1.08322278423065     
   4.20492594152715        5.25562988120157        1.95147293968543     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.405324543317     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.204478319958572      -0.323058798830070       0.834080542572257     
 -2.072778574715306E-002  0.328505588229743       0.516208086089329     
 -0.705111287877451      -0.355526621597288       0.248024631781051     
 -0.139032340004311      -0.334820038312078      -0.240245941203120     
 -0.199476136353404      -1.262261656174249E-002  0.802847924759893     
 -0.368587101096820       7.693870370122725E-002 -0.331489162351163     
  0.817501295716400      -0.119610908870379      -0.598091782511154     
 -0.268666272798442      -0.264327342548860       0.126166352578449     
  0.105358232322795       0.581413183313162      -0.513655351657821     
  9.166668161884420E-002 -0.872657345530844      -0.916071009272736     
  0.545577001368191      -0.182980759462115       0.286140600732374     
  0.481620456678545       0.390759667191547      -0.220044838236262     
 -9.785816281494802E-002  0.540670964417997       0.256417224376162     
 -0.491032286605672      -0.186530850703698       0.304319041880750     
  0.625010502117721      -0.724114720415085      -0.158292326250585     
 -0.539754570660442       0.350681018957765       0.503529406594030     
 -0.425221425663510       3.141315437807241E-002  0.295866173931051     
 -0.337766233423198      -0.172696605376517       0.248183741351659     
  0.288348860378837       0.427284047714276       5.504825201860264E-002
  0.434680117907157      -0.544916209972845       0.158073200487849     
 -0.394278803320178      -9.465992254713835E-003 -0.266731310718202     
 -2.822294892511357E-002  0.391466614056530       0.281773328391475     
 -5.920120696381846E-002  0.428621445443676      -0.689504857442247     
  6.082061418742876E-002 -0.318015000609661       0.515190089620691     
  0.732944857134853      -0.222213557729740       0.470835714296581     
 -9.385723928107663E-002  0.236178916440723       0.140843742751836     
  4.476981614758588E-002 -6.810464549604062E-003  0.443006569469044     
  0.332846677054923      -0.104732716151099       3.315439923111490E-002
 -9.560246398532192E-002 -2.905805053408822E-002  0.522952486655956     
 -3.362616246337494E-003  4.487253178665262E-002 -0.349401872899280     
  3.569221819334971E-002  0.450935796562545      -0.763834076287890     
  5.742535125419654E-002  0.439008618788199       0.434197496230411     
  0.366247508160814       1.602845591349742E-002  3.914497577647960E-002
 -5.408991729759706E-002  0.428019849730719      -0.261871691131805     
 -0.284657136605329      -0.191665870039409      -0.610155398718365     
  0.461827399933617       0.156929237256177      -0.558756539677733     
 -0.547367482789204       0.207496278686084      -7.305168704860113E-002
  0.189805420892069      -0.273121773263458       0.300781725682915     
  0.223198256893131      -0.229573115764468      -0.384527810332605     
 -0.516172026817229      -6.349053717545976E-002 -0.895711186008591     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.05826670132729        3.97395061837871       -15.6162676815094     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.88739701199117        1.10464181412648       -1.95546070298954     
**************************************************
     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
--------------------------------------------------
  1.835322062709233E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06603763662437       4.022483822633390E-002  6.136646339727170E-002
  3.863239159841058E-002   7.89462802522232      -6.786226045955199E-002
 -1.584422051279663E-002 -1.627659088225230E-002   7.79841293882473     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.89884710702979        7.47632395604767        3.11392882526885     
   3.94710217871951        7.22731010144275        3.11150912986862     
   7.92443847150883        3.42128814164892        3.20744182970347     
   7.71787037483782        6.99865884500838        7.00912607208687     
   3.75241558943941        3.41659082976800        3.07788150379011     
   3.65755806317998        7.04650573379143        6.91212650238129     
   7.55750658120364        3.08356379625814        7.10453469758046     
   3.63273404125860        3.04677146064624        7.17051211044714     
   1.66346095319479        1.22116105533148        5.14496815012210     
   5.69967762924512        1.29569378956777        5.13451595332962     
   1.70109512459390        5.21860453931981        5.04577003554102     
   5.78053194721452        5.20290090168532        5.10552869205994     
   1.67286292484165        1.25968461927023        1.17117656789559     
   5.74860796759042        1.22936399429162        1.21178463958368     
   1.71387404615002        5.27652800460394        1.14962197748007     
   5.81021407894994        5.24795858682514        1.15048111765210     
   2.00192977740267       0.887414617011747        3.18291100918261     
   1.48872404676018        7.09623222375931        5.46566664526381     
   7.58212076642099        1.74689700495323        4.83478235905409     
   5.18002244477481        1.48533961885179        3.19065088000938     
   6.12104351738690        7.34112427316087        4.77073364026612     
   3.80129187662318       0.927161582540240        5.43985205222478     
   1.44668585177344        5.46177676233064        3.10821452871550     
   1.97859480079929        3.27937962222072        4.76027672224089     
   7.75154530763189        4.95817866786825        5.38607541844506     
   5.87023488617373        4.82359708150796        3.14175229497486     
   5.41157016256212        3.20208396327117        5.48153662295195     
   3.84175762021910        5.58344248800766        4.84894278199841     
   1.38208161676723        1.55329587316088        7.01544450213255     
   1.49005581379110        7.19460308989648       0.901037563506204     
   7.65903190778668        1.44808444846914        1.59515236356919     
   6.18526276369479        1.03117578910062        6.94083765387573     
   5.98013719045878        7.28576855824537        1.41145612644146     
   3.77899292863450        1.09573453805010       0.749271586065887     
   2.09287313702165        4.95700713226655        7.07271714537374     
   1.93595096943324        3.21760871127681        1.43619625163227     
   7.81178763727028        4.98133444378703       0.993675066924664     
   5.62836480775542        5.56635660793459        7.00311595831569     
   5.57791625788279        3.16108076068864       0.837157347574101     
   3.70459205294133        5.42167117469577        1.43062489638786     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.456481627909     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.355261637196973E-002 -0.336001084211033      -4.973299881412748E-003
 -0.137761081780124       0.619849660982893      -6.899097219367548E-002
 -7.062670483361801E-002  0.283634069941453      -0.247157653304376     
 -0.293925253588608       0.201485764358378       0.269931737002441     
  0.303585065965131      -0.287371985014007       0.625071992657810     
 -0.115944368052641      -0.117566276181879       0.673721033982976     
 -4.435058170428336E-002  0.335221923676891      -0.381061935596296     
 -0.129724958324914       0.148262973331165      -0.912338352637069     
  0.620231124755702       0.465205811669978      -0.593146018027126     
 -0.293590747203432       0.463205137873878      -0.429933812155060     
  0.534751474301790      -0.682492629465440       0.592839138383418     
 -0.181324060497124      -0.136257585164531      -0.309863557010385     
  0.470869934921512      -0.168702806576897       0.253564640126581     
 -0.686539178227449        1.00278412665389      -0.190901429296786     
  0.299799740979434      -0.724064492731917       0.123486540790272     
 -0.394460860928093      -0.480353651065504       0.477306518322972     
 -0.552612676228886      -3.099037139566359E-002  7.146063988435773E-003
 -0.118843748023583       0.656203955556968      -0.644479776528102     
  0.679844994124593      -0.586828856122846      -0.490650712979462     
  0.416680752950570       5.094043467146185E-002  0.265007365332629     
  0.143293438705620      -0.739426215448170      -0.419409428056990     
 -0.168569660276253       0.151124020085352       0.126081186558827     
 -0.267649787630515       0.219310861716333      -0.210981539886215     
 -7.354466559010035E-002 -0.117436353817127      -1.602754178520043E-002
 -0.385560918890638      -3.683392173129004E-002 -0.122692079811064     
  0.420460531566565       0.214048872145507       0.244244227144220     
 -0.113825971934942      -9.571806049243077E-002 -6.939527227425593E-002
 -9.581949026208421E-002 -0.243786561570269      -0.124971841493988     
 -3.298134251987019E-002  5.664147293794512E-002  0.317297681594777     
 -0.168388660483717       8.340830788345563E-002 -0.280599433705347     
  0.458154828047033       0.370800329131442       0.126318432455873     
  2.005226007722595E-002 -0.275834396110748       0.731116364048015     
  0.208758262088459      -0.998568765110805       0.455801422756021     
 -6.993231020225502E-002 -0.360654036250027       0.398293616730393     
 -0.254098067912947       0.175719210445177      -0.335941171986993     
 -0.129627035191372       4.204658944766582E-002  0.241288267860356     
  5.596849845331932E-002  0.337604522327343      -0.180077680607382     
 -0.102274148399988       0.167142978923879      -1.273044466214854E-002
 -7.158083901462481E-002  0.354624869492904       0.217519350034977     
  0.275651625305997      -1.348474777232674E-002 -6.273105496074483E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.8789773450071        3.77722163777689       -5.83959236985732     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.202883108208040       0.530016775590841       -10.2579338293576     
**************************************************
     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
--------------------------------------------------
  1.835322062709233E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06034224503894       3.034788188741744E-002  6.234067774333406E-002
  3.864176291276061E-002   7.89419698796950      -7.353767131250266E-002
 -1.585101802588118E-002 -1.628357389157666E-002   7.80175862654384     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.89708657234767        7.47224359405044        3.10684725685040     
   3.94022900404543        7.23377141918577        3.09921672482337     
   7.91879511030845        3.40417320204505        3.21035760255462     
   7.71118984541178        6.99288064581691        7.01260504470243     
   3.74311787246965        3.40420674452564        3.07977786409629     
   3.65132482623034        7.04458757962678        6.91154288925317     
   7.56115739452602        3.07753026758225        7.11172403858418     
   3.63505688993751        3.05037220272595        7.18092249126576     
   1.65283869352451        1.22568521197586        5.15234284540192     
   5.69550798921038        1.27558482828412        5.13038544861051     
   1.68337893682828        5.21037241758781        5.03665448769061     
   5.76809909394929        5.18986738795967        5.09589589104308     
   1.66520242689167        1.25561880200578        1.18598895723192     
   5.74024385374609        1.21981267773725        1.22020240698553     
   1.71459818149424        5.27036461781877        1.13968621422857     
   5.80407539555575        5.25540246858721        1.16520799176368     
   2.00349629078176       0.874891694429585        3.19079795494819     
   1.49615509674075        7.12622143623866        5.44160272975401     
   7.56139103935043        1.73529567927362        4.79808225613027     
   5.17148658380541        1.48443945242840        3.19622692005160     
   6.12002358706321        7.31927225079741        4.72994868039364     
   3.81758064732781       0.900433348125957        5.48897334776251     
   1.44813317815160        5.46628943926763        3.11206912517164     
   1.97512966340194        3.28384574812655        4.75920604777817     
   7.76212037333211        4.96889035954774        5.37720442037768     
   5.88076887965566        4.80082159372158        3.11168542173091     
   5.39719601783251        3.19889087384207        5.47917665736011     
   3.84102974122237        5.57749922029485        4.85347222623543     
   1.38462661975731        1.57845311551388        7.04056554171911     
   1.51628014382759        7.19229963870260       0.885669743607283     
   7.67179486782060        1.44562755851704        1.58957475345122     
   6.18810321740055        1.02890442145774        6.93488857802536     
   5.97909129319704        7.27760271585044        1.43610463795365     
   3.75004413096738        1.09053572151787       0.750016536449793     
   2.07625058820064        4.94879779474759        7.09830780499797     
   1.93673726696930        3.21839798856838        1.40750956762737     
   7.81427766852390        4.98307768372918       0.973522557134908     
   5.61560075361973        5.55393395193538        7.02418328946872     
   5.56594728963340        3.15312895076259       0.848156114510832     
   3.70543432716188        5.45430058114413        1.42523520371080     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.454148241042     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.114490557191696      -0.454206742427639       6.538065667863802E-002
 -0.196768615979767       0.469524449290625       7.182287066973116E-002
 -0.106140263092700       0.413864660263732      -0.406610330202114     
 -0.198538730187499       0.135536055829862       0.169877560451045     
  0.377658514087236      -0.169511134512581       0.542361034880623     
 -0.169827097165223      -0.255484124448332       0.798967904758286     
 -0.145141419180251       0.402629944078388      -0.354135081546932     
 -0.148981781052310       7.182064601829989E-002 -0.922223966469423     
  0.688161051444498       0.431702815605381      -0.442321363906217     
 -0.359821415313702       0.591037873139776      -0.356142547794416     
  0.708076131654124      -0.290761585424045       0.724446147465875     
 -0.109210109510123      -6.708875811115628E-002 -0.162019063032534     
  0.634826977051630      -0.118562564821358       4.440569638900712E-002
 -0.663260470723866        1.11707809247263      -0.260617516805703     
  0.297841406638276      -0.584123381794668       0.308121295721055     
 -0.365431806145537      -0.617530908668106       0.272365405077469     
 -0.533232855408182       0.167837285889912      -3.922608713625394E-002
 -0.275493969949856       0.350967882283457      -0.451790668380713     
  0.725932401563887      -0.607988841140203      -0.275879287958609     
  0.320899451177955       5.840361708183093E-002  0.345505057278344     
  9.514472423093735E-002 -0.630656603175785      -0.197218653998593     
 -0.157908500445181       0.415619756347409      -0.233434002191141     
 -0.248328318038961       0.149343414007375      -0.504268067174152     
 -9.892995697362299E-002 -0.322530918752198      -1.543929781752178E-002
 -0.540817199442425      -0.139230057295294      -4.248758538300411E-002
  0.315462435096511       0.235191286046673       0.316390693165579     
 -1.671441778364727E-002 -0.162323112594914      -0.131919949277503     
 -0.200046525084055      -0.289571122047050      -0.224365817629565     
 -0.106860430831965      -5.690400831350169E-002 -1.122801158740932E-002
 -0.341338760501561       7.232174189146118E-002 -0.259718623829052     
  0.390091990226464       0.321206955263984       0.123701804972518     
  0.108587695582336      -0.372066033852222       0.697119452239232     
  0.234386892468641      -0.933041651077465       0.320146010041967     
  6.450616335353679E-002 -0.321096888303479       0.512233672230398     
 -0.220023691156117       0.213377686282457      -0.619301025872140     
 -9.819362050807999E-002  0.103440887362665       0.537046844370781     
 -4.276202304410437E-002  0.337001774879303      -0.100113950177453     
  3.239520963831170E-002  0.203858451727228      -2.148059051415271E-002
 -1.147155336675074E-002  0.345474552228062       0.177758307458070     
  0.254150872140163      -0.245306224119439      -1.312044691783156E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.3561167944120        3.73241659784876       -4.60559588538291     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.532671995145668       0.958340378673304       -9.82849932575933     
**************************************************
     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
--------------------------------------------------
  1.867253430195356E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05379523890380       2.013343223091835E-002  6.201855764716105E-002
  3.864581039453056E-002   7.89319592831561      -7.795447577403250E-002
 -1.585902346073303E-002 -1.629179778543695E-002   7.80569884478783     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.89472398687825        7.46640809282520        3.10050318174214     
   3.93187499285181        7.24002728922259        3.08922057904337     
   7.91254845019916        3.38720973048532        3.21212881344459     
   7.70372878873207        6.98613168556174        7.01648871933608     
   3.73395031961587        3.39212415596259        3.08242050057109     
   3.64456994267473        7.04148780866820        6.91373508003779     
   7.56348054987888        3.07153474652651        7.11851641234050     
   3.63679719956055        3.05493745873843        7.19085545636382     
   1.64523159160958        1.23217290035472        5.15805306315879     
   5.68897853599136        1.25698057287165        5.12487873628094     
   1.66833543979272        5.20125847399238        5.03258451447995     
   5.75418989599087        5.17675646749091        5.08638738132659     
   1.66055354874450        1.24995778717533        1.20131886248362     
   5.72856003637886        1.21461771197863        1.22719183670513     
   1.71513472071533        5.26006696217480        1.13197953151014     
   5.79621232186147        5.26040739746480        1.17956500194412     
   1.99517898747366       0.866325217976469        3.19729788725853     
   1.49921031169756        7.15560194011655        5.40992338176450     
   7.55241105298479        1.71378919321647        4.75554751766115     
   5.16660091849735        1.48431268067368        3.20546105147383     
   6.12019506393045        7.28987462134561        4.68697654824118     
   3.83141266246539       0.879397756437719        5.53397632696772     
   1.44336107863920        5.47426885183542        3.11063946850622     
   1.97203718566755        3.28492132488083        4.75765713444426     
   7.76731589157081        4.97648181842148        5.37030856234881     
   5.89562504228412        4.78077535780103        3.08849612738510     
   5.38238661952322        3.19389582810674        5.47516836294518     
   3.83257276314550        5.56832493340267        4.85691741003942     
   1.38497511009907        1.60231037577123        7.06465774593598     
   1.53753556560809        7.19032609771163       0.868585581404053     
   7.69138124147092        1.44634749154488        1.58686546945082     
   6.19305471873936        1.02026191711986        6.94174574679871     
   5.97979198939545        7.25657394418260        1.46403425528974     
   3.72179795908098        1.08135404646618       0.757485126665129     
   2.05838668193591        4.94211802858626        7.11245926797780     
   1.93740259631147        3.22240712435872        1.38705788912400     
   7.81389040399005        4.98796757670916       0.951011465836410     
   5.60156417579814        5.54541405528272        7.04622819563524     
   5.54991846308255        3.14738672172474       0.859835896960779     
   3.71171289034044        5.48294656899561        1.41956877084886     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.439975164787     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.161344048953110      -0.591355446635648       0.132093813286921     
 -0.249065443015995       0.294668774808830       0.193811106057864     
 -0.114531623148447       0.541557127454591      -0.544789106409626     
 -8.885612473858612E-002  5.518002511747284E-002  8.921965482685471E-002
  0.434828493281718      -3.367894278692504E-002  0.491010896876488     
 -0.243538341995464      -0.434901275457682       0.904657334589912     
 -0.210674827711574       0.466656730473295      -0.310895188404054     
 -0.200536252311630       1.796878780209976E-002 -0.934708126775956     
  0.691590915601725       0.403256725169979      -0.327916708297650     
 -0.269600395134750       0.612574595843968      -0.222846717129837     
  0.854016482921503       7.277437951348840E-002  0.736041883231012     
 -2.062304070922252E-002  1.935335483111624E-002 -3.318597816483124E-002
  0.742603953181822      -5.163050767362561E-002 -0.172031825853421     
 -0.517257477478419       0.977352302198909      -0.272123656570098     
  0.270613398939005      -0.369580137508825       0.458667203084739     
 -0.313740683493982      -0.718577180040119       7.059260501906758E-002
 -0.408645867563119       0.338610197255576      -0.110657847563120     
 -0.383752802112078       7.621318477827300E-002 -0.216332284054985     
  0.640075021625882      -0.625814121764339       2.235821135539263E-002
  0.225364356160361       4.746216870119142E-002  0.346841637241104     
 -5.368930152196100E-002 -0.464443071890329       7.735316293829722E-002
 -0.153186924655471       0.658653296789179      -0.560211194409080     
 -0.194904873659996       5.168212933803861E-002 -0.675472179375963     
 -0.105763017352375      -0.480492686980847      -7.807922978891070E-003
 -0.640540095801348      -0.255575465924881       3.961831412351258E-002
  0.172893633855149       0.225309431806476       0.345961219703162     
  9.137025838948010E-002 -0.186248368044814      -0.162757203449313     
 -0.279686648245106      -0.303076190006144      -0.312804501119168     
 -0.117600975853226      -0.166283196943249      -0.265182575425098     
 -0.454105109662924       2.059019615917101E-002 -0.234366784597368     
  0.224681739031124       0.276567021421029       7.839990768490197E-002
  0.128611016906019      -0.377044330661752       0.530807540645052     
  0.209507691886729      -0.650727713358197       0.155805151539555     
  0.152308244214083      -0.238616384822974       0.602694856710170     
 -0.142474406386047       0.216826346226129      -0.787542857067339     
 -4.967178072053285E-002  0.149318918501471       0.750685504118527     
 -0.148694165065223       0.270092277976102      -3.467456497169773E-002
  0.114841115065769       0.211671661013011      -2.870138751548292E-002
  4.885315455524379E-002  0.371593500393321       0.138228128090966     
  0.200482039810353      -0.454011647248147       2.550116568084876E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.6159704716270        3.46366797930087       -2.94995449023606     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.05809455467592        1.52444217824019       -9.11685044966421     
**************************************************
     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
--------------------------------------------------
  1.867253430195356E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04691434543580       9.046037870821701E-003  6.074930872597729E-002
  3.864354947351156E-002   7.89130532464530      -8.139634658488376E-002
 -1.586709426536914E-002 -1.630008883295350E-002   7.80967123757617     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.89183621578083        7.45805136742186        3.09471272548941     
   3.92267156229556        7.24547356512101        3.08010627448576     
   7.90605881744457        3.36981818384318        3.21294901613531     
   7.69611312281173        6.97808891937049        7.02036752940629     
   3.72547418204111        3.37953704893206        3.08616006475040     
   3.63739003768964        7.03590105339470        6.91770650883109     
   7.56568309263710        3.06495621685389        7.12536154767329     
   3.63714394844206        3.05893620829735        7.19869859628121     
   1.64127794459538        1.24072038525047        5.16184153421197     
   5.68146437327306        1.24050493610294        5.11839384237254     
   1.65585042745946        5.19279074614380        5.03210320351303     
   5.73936609339913        5.16223068981375        5.07710568795074     
   1.65832700912107        1.24241212277567        1.21625063747686     
   5.71527905233341        1.21255429418424        1.23166818541871     
   1.71673191240459        5.24645890310526        1.12674587264380     
   5.78689585048901        5.26142387317953        1.19348723264931     
   1.97895399719219       0.866155876184967        3.20176784537132     
   1.49803424027147        7.18168828854973        5.37429888264399     
   7.55466926957159        1.68311589957953        4.71101049824644     
   5.16485282062020        1.48301621101672        3.21785245648523     
   6.11991961859974        7.25408545567447        4.64513125013912     
   3.84317247596962       0.866615845515440        5.57132059495847     
   1.43548546704850        5.48364569384577        3.10172506803918     
   1.96832510120908        3.28087626103328        4.75725833417023     
   7.76502192455136        4.97910121559772        5.36339607243103     
   5.91349906895068        4.76335977501249        3.07045761503715     
   5.37064733116363        3.18359332819307        5.46979502003049     
   3.81782068615607        5.55595206741639        4.85517495508987     
   1.38363324145204        1.62337834349845        7.08594285389236     
   1.55185914245847        7.18897628538939       0.850453452357410     
   7.71442094012027        1.44628580816972        1.58608244410328     
   6.20225380674695        1.00484551420011        6.95868547232652     
   5.98421117631214        7.22741838542541        1.49486156134723     
   3.69608010551636        1.06597558668032       0.772852128102371     
   2.03786615498499        4.93641002340686        7.11173510787470     
   1.93931143180701        3.22893664209917        1.37767233180198     
   7.80990032876563        4.99584432261347       0.928056590333863     
   5.58750544251747        5.53807816144234        7.06605779674411     
   5.53436291638892        3.14151800286721       0.870175112796992     
   3.71826729249829        5.50237600267991        1.41433424270705     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.419298931069     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.198997580781923      -0.736203001861082       0.188493402023285     
 -0.289823865622292       0.129505270585388       0.289107356339039     
 -9.638160087158275E-002  0.650862758450610      -0.650875904276020     
  6.210591062221774E-003 -3.134476578285574E-002  2.350234330464473E-002
  0.468881997009276       9.514429611085670E-002  0.467915589575116     
 -0.311143710264831      -0.597844867388654       0.955766116673000     
 -0.259882435573494       0.528568381241236      -0.272913994912727     
 -0.262343679748941      -2.292319872906553E-002 -0.938752265428562     
  0.635754820320595       0.374114617470571      -0.245298257281550     
 -5.370196659695942E-002  0.535393238605953      -5.704460809282962E-002
  0.936216236191122       0.358019130991292       0.652228537141882     
  7.433107805459432E-002  0.126898996060102       5.254586572328462E-002
  0.799142616383918       3.743231307995765E-002 -0.366704805694342     
 -0.313536260970377       0.686698485090800      -0.235374967855606     
  0.189645241885850      -0.114102652227350       0.513324329961554     
 -0.226259289976736      -0.771366372435001      -0.123380385295890     
 -0.186621937086031       0.449666823719094      -0.172095794897423     
 -0.427333863788544      -0.119576368180034       2.080779690609596E-002
  0.450905713564028      -0.623138395954644       0.364587812721599     
  0.134267443954401       3.505060990119892E-002  0.281897838239424     
 -0.265536147193835      -0.247686085606521       0.373125407774416     
 -0.170091331212659       0.827733354614324      -0.794462500823915     
 -0.115085725547836      -7.323722563242416E-002 -0.681403314545460     
 -9.466950769213070E-002 -0.593368143537106      -3.862708374658444E-003
 -0.686886936835235      -0.365015230185288       0.101092517653775     
  2.756923028919058E-003  0.174494797058023       0.407806971504220     
  0.180890363728867      -0.168130559564437      -0.159491897194098     
 -0.292179864137143      -0.308760938627826      -0.357795957943010     
 -6.740690796704958E-002 -0.266247591400941      -0.468489062230793     
 -0.501637947573520      -6.322415472285191E-002 -0.203938932455985     
  2.620005778817026E-002  0.256103595772366       1.294277630454987E-002
  7.344818444209228E-002 -0.307508788982379       0.276491089986656     
  0.122999375565677      -0.284627054379873      -3.469016634669506E-002
  0.209034894913304      -0.120088303189297       0.635170271471461     
 -3.525907019021877E-002  0.197508038249063      -0.811778955021107     
  2.321317988453513E-003  0.158199394272478       0.856051342917259     
 -0.207516006697898       0.148625733963302       1.795447498131058E-002
  0.136650865066678       0.197696008663768      -7.442692467773919E-002
  8.278736123565034E-002  0.426186671330762       9.932477918029738E-002
  0.131010032282725      -0.608228412365814       4.921794329423808E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.6586166453466        3.53388777947233       -1.86626019684688     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.63198578496782        2.03884367132401       -8.21238043886041     
**************************************************
     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
--------------------------------------------------
  1.867253430195356E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03953500313860      -2.058127929292159E-003  5.899894512112387E-002
  3.863953741038000E-002   7.88893867634483      -8.512023501992408E-002
 -1.587688508977680E-002 -1.631014683758285E-002   7.81449021189422     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88866188019161        7.44770112789870        3.08912034505475     
   3.91323653887856        7.25119970955734        3.07154798888078     
   7.89936895437466        3.35299953642337        3.21334909165493     
   7.68881046205747        6.96949590514170        7.02403919547101     
   3.71749381289196        3.36644943581432        3.09055891972936     
   3.62942330260943        7.02916215409906        6.92308603772047     
   7.56712304088723        3.05829734706548        7.13251477325733     
   3.63662250436448        3.06262326385909        7.20512598691251     
   1.63916235330604        1.25244105200416        5.16466330329531     
   5.67291208252644        1.22655878992059        5.11272352064548     
   1.64609711712047        5.18560338503807        5.03386547268521     
   5.72486867277573        5.14858990648977        5.06801135999019     
   1.65898837293070        1.23424906167636        1.22931640099974     
   5.70148304812925        1.21292033737735        1.23435971268692     
   1.71894548766163        5.23204255678647        1.12287751953995     
   5.77626170283714        5.25827584207511        1.20688917190152     
   1.96063829716771       0.875392198015690        3.20578331461297     
   1.49096667699287        7.20271728447458        5.33863424433100     
   7.56339571929177        1.64251160332259        4.67016924083083     
   5.16356028504366        1.48303544952246        3.23243131994822     
   6.11702863736493        7.21718025794135        4.61002097903923     
   3.85139579992150       0.863722859611789        5.59803706646049     
   1.42582482850030        5.49361821359643        3.08607872954175     
   1.96541531933665        3.27064458610863        4.75905904503660     
   7.75407980003195        4.97699258847649        5.35614889551549     
   5.93317807786680        4.74708836454969        3.05966122622721     
   5.36219563784945        3.16785374776604        5.46045802777501     
   3.79713496798504        5.53918918750347        4.84739510833861     
   1.37984355909230        1.63935409561461        7.10541424550061     
   1.55881088796051        7.18816781062577       0.829195891772707     
   7.73735930002241        1.45017140224999        1.58530189397344     
   6.21389266344408       0.983555437975108        6.98255385997572     
   5.98868721095904        7.19712345618226        1.52378693014609     
   3.67388989323647        1.05075430350574       0.796283689384980     
   2.01796493849852        4.93383177736338        7.09544020901429     
   1.93871977532859        3.23688163052278        1.38056673713388     
   7.80193511530476        5.00524579541059       0.903595637622224     
   5.57554378609479        5.53212067112570        7.08361322311993     
   5.52160950444150        3.13691962524316       0.880337049916127     
   3.72643119783738        5.51388186140312        1.40986553741743     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.397961197341     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.211870036961089      -0.850926454293690       0.233207768965925     
 -0.314383253005296      -1.547135709733122E-002  0.371430614459068     
 -7.404496867142109E-002  0.705725921047683      -0.705710399034346     
  7.143910678176800E-002 -0.121982676902603      -3.944579336847635E-002
  0.494495777639158       0.206947856825041       0.474256910151110     
 -0.344217640888564      -0.692521167246282       0.922877196091084     
 -0.308497301201041       0.583175899865309      -0.235747485515090     
 -0.307907344751421      -4.864333295356087E-002 -0.943688266975465     
  0.545823063395498       0.286248843770960      -0.196929473330186     
  0.221869972298978       0.418626911776033       9.641487171381044E-002
  0.950601464883541       0.556611848743162       0.506456550396437     
  0.151986254227824       0.226766290151785       0.106022154287700     
  0.786795571092823       0.148269048093273      -0.522776985862842     
 -9.137389320143659E-002  0.376112768942950      -0.171239672039192     
  7.154831296738171E-002  0.140114912054249       0.445964897520533     
 -0.104837577464055      -0.780273097226203      -0.301457132308128     
  7.046270975100480E-002  0.484836736740408      -0.260747319785570     
 -0.394172427221443      -0.224772472315382       0.223228279462704     
  0.229623547006957      -0.551593174205824       0.671961716121935     
  6.673403556488969E-002 -3.255009465612098E-003  0.155945787827515     
 -0.492597575046137      -5.469854614610129E-002  0.618120883122460     
 -0.220375915352203       0.866542221175624      -0.874657709232334     
 -2.528044339196520E-002 -0.201948161682261      -0.569167783762797     
 -9.573907096488657E-002 -0.616577104705863       1.697963099516550E-003
 -0.616189585331208      -0.460781847466755       0.144227114055192     
 -0.170606408793694       0.119717863433582       0.404403826097531     
  0.239414692284033      -9.213264142288845E-002 -9.512361461016938E-002
 -0.267715792837560      -0.285662718280380      -0.357701035109204     
  4.240641565397448E-002 -0.335428346197412      -0.599247010708158     
 -0.477832502282502      -0.131989717979253      -0.148268649022407     
 -0.155038666370089       0.213448521729012      -3.685607003627768E-002
 -4.974808960215063E-002 -0.167178308496835       1.919375564071392E-002
  9.440094396181103E-003  7.403206611869530E-002 -0.204431568833323     
  0.228256303911940      -1.419648621901818E-002  0.595738083382758     
  7.699020219461217E-002  0.153913341277629      -0.634960763246848     
  6.542923559801973E-002  0.132692254044289       0.829595771366965     
 -0.246288701952697       4.849804807808567E-003  8.065637045962148E-002
  8.617870612218984E-002  0.169056026841947      -0.102385020069210     
  7.436417641448530E-002  0.471722129853223       3.960624807419751E-002
  6.218709036127416E-002 -0.709770997106425       4.920462197750302E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.4108764417074        3.97540738487424       -1.94590609927390     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.17334728764967        3.09048369390420       -7.03780474051753     
**************************************************
     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
--------------------------------------------------
  1.867253430195356E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03164952290421      -1.355781658870508E-002  5.678488854475075E-002
  3.863007888535798E-002   7.88543069438301      -8.890290291984403E-002
 -1.588472825852295E-002 -1.631820403729465E-002   7.81835056391169     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88564483885582        7.43437993449927        3.08330503823799     
   3.90253642399706        7.25521454655091        3.06278908114420     
   7.89268867448700        3.33575602661401        3.21136203986068     
   7.68115801205959        6.95934125155850        7.02582548259269     
   3.71066169944059        3.35251249845180        3.09480280666711     
   3.62110118391633        7.01926800346676        6.92853342932796     
   7.56702663809605        3.05109737235805        7.13681865108141     
   3.63491874833869        3.06534968041755        7.20839869364925     
   1.63719653444344        1.26503002543076        5.16642381816047     
   5.66473107934741        1.21453238858549        5.10608746102808     
   1.64057853165239        5.17978153120781        5.03638838772102     
   5.71171714521956        5.13530282135298        5.05805247444691     
   1.66336254843675        1.22567107481460        1.23931722350981     
   5.68780240924596        1.21472669954319        1.23573986328030     
   1.72135239139381        5.21622698251857        1.11981625952340     
   5.76449301885375        5.25020225494365        1.21766269844822     
   1.94391281071774       0.890991988391763        3.20352792383298     
   1.47646738232748        7.21537201974965        5.30479290842888     
   7.57382604052358        1.59231158172377        4.63869099089135     
   5.16484413606283        1.48412197898615        3.24621013091867     
   6.10615124049478        7.18089303850426        4.58405673531813     
   3.85560002224534       0.871765287382208        5.61351810816509     
   1.41716850548086        5.49992475103349        3.06314807766072     
   1.96050291612407        3.25266353196096        4.76026414130054     
   7.73545348068638        4.96828736093798        5.35051102027380     
   5.94764011016644        4.73152211873921        3.05742184876956     
   5.35756517080555        3.15042953556500        5.44891978888897     
   3.77121596684819        5.51991934600129        4.83462593863261     
   1.37756761426635        1.64955080997637        7.11710900634267     
   1.55639255769375        7.18354321908606       0.807075308304583     
   7.75979644244556        1.45620496217644        1.58391191905317     
   6.22409138085069       0.956785490196454        7.00774813718751     
   5.99161412619300        7.16927280855000        1.54771915021235     
   3.65473159172542        1.03408759805889       0.828780853164971     
   2.00031632200088        4.93051430147197        7.06587738562057     
   1.93907075626245        3.24346549206068        1.39582067429773     
   7.78752040439761        5.01262742920586       0.880598407020661     
   5.56370515130989        5.52738150222428        7.09734221422472     
   5.50937513822702        3.13490182667910       0.891295757754041     
   3.73731093104429        5.51642243921641        1.40591311715677     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.396238013978     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.181252615618202      -0.953799402299759       0.271468332691422     
 -0.299547280423120      -0.134866359788031       0.439696272763222     
 -5.823415563410105E-002  0.698792244752027      -0.676942510046223     
  0.106538853793595      -0.215161157676753      -0.103035032112671     
  0.509693203004794       0.297158905299107       0.508249301007910     
 -0.337957024178759      -0.677387535950690       0.800717081511839     
 -0.355191012613831       0.618021825076302      -0.206473834331019     
 -0.330217632939051      -6.879074128755727E-002 -0.962474788500290     
  0.451471695296263       0.130631493604335      -0.205106511500271     
  0.474495881992448       0.279833527081604       0.237055328067396     
  0.878100558357783       0.644041241623063       0.308232706161433     
  0.190910786193364       0.311170000048429       0.134825549540739     
  0.699087979719959       0.257692552836735      -0.638304563063860     
  0.122049758747341       9.047413119765978E-002 -9.741223786470286E-002
 -6.166263515317208E-002  0.370448043425566       0.305672076728995     
  2.934221343900577E-002 -0.734822647615282      -0.417807794227860     
  0.302544302711542       0.447020745355120      -0.308793096267416     
 -0.292493780908002      -0.246532800458540       0.369871943176722     
  3.932100612824067E-002 -0.373939562809945       0.877665310193050     
  2.420280381810539E-002 -5.849975804474711E-002 -5.443635685707450E-003
 -0.665357387025875       9.269356307280611E-002  0.774608517116814     
 -0.317154284955881       0.763581578913720      -0.812495844187249     
  4.631375475335052E-002 -0.307314335488965      -0.370545855919702     
 -0.106268161653872      -0.518917535228012       7.197118184149401E-003
 -0.463845898569091      -0.531565424591563       0.154663481338905     
 -0.294425228479892       7.892105186289604E-002  0.303649764696530     
  0.274294740683031       1.308776199090843E-002  1.238627871598660E-002
 -0.191351479163922      -0.253729834746572      -0.317560877032783     
  0.163843969580803      -0.363740129453222      -0.597277386255466     
 -0.387606507938067      -0.184852992097134      -8.526426822276884E-002
 -0.295698583680353       0.159606868823880      -7.626730423539510E-002
 -0.209566909536531       3.382938201441560E-002 -0.177530813189895     
 -0.102797366783820       0.333843475269203      -0.335107069888698     
  0.216992421264022       6.714359292217374E-002  0.479793988913634     
  0.178800464533028       9.893898795263574E-002 -0.291518803362126     
  0.108726966916285       0.113111779860054       0.674921857208838     
 -0.261701502921303      -0.161885649601125       0.146419409673458     
 -5.530954662808962E-003  0.124320590350094      -0.114721906624328     
  5.206778570999658E-002  0.496145966070045      -3.629175335214185E-002
 -1.133270469358066E-002 -0.754590038948880       2.456777121743325E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.0335187520702        4.66533117446201       -2.27114914736395     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.72041815868548        4.81894889474638       -5.53597714767523     
**************************************************
     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
--------------------------------------------------
  1.867253430195356E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02355829536755      -2.573993095706292E-002  5.391832183894509E-002
  3.861350577118863E-002   7.88086941976467      -9.170681470847099E-002
 -1.589389049826336E-002 -1.632761630390610E-002   7.82286015331594     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88286167792948        7.41695260337656        3.07841621019828     
   3.89080140175567        7.25739764561561        3.05498168327253     
   7.88548890102734        3.31770581632613        3.20854230546402     
   7.67386737642049        6.94657604316364        7.02769936154584     
   3.70456320400919        3.33821584291816        3.09966723924562     
   3.61262126170117        7.00712785254702        6.93603682170462     
   7.56547466663796        3.04403413796550        7.14075640584785     
   3.63312281875461        3.06714246708040        7.21085811310417     
   1.63828123890398        1.27831051530797        5.16826027938330     
   5.65751974867973        1.20312314082496        5.10103227795219     
   1.63875246464974        5.17748634260890        5.04049008407611     
   5.69806061812216        5.12275950265434        5.04947350721530     
   1.67066561595127        1.21734898461588        1.24708536907842     
   5.67505491042088        1.21645830495560        1.23682298969259     
   1.72395795231989        5.20166679733587        1.12051301893370     
   5.75207891522567        5.23752505772515        1.22637002083450     
   1.93067302126204       0.912905673347735        3.19825712612135     
   1.45806084047610        7.22157923778300        5.27940022623754     
   7.58387419934166        1.53459643307380        4.61823219953024     
   5.16902325985397        1.48575713282516        3.25768838305088     
   6.08371843989400        7.14482679997333        4.57185756013411     
   3.85529776634725       0.889900548280264        5.61867135128931     
   1.40873448958877        5.50177292156518        3.03712358042099     
   1.95324777257824        3.22732388644321        4.76086127338283     
   7.71223001377675        4.95103962702351        5.34765605740133     
   5.95744563171697        4.71643671709376        3.06378249367443     
   5.35673074994473        3.13136213631927        5.43862491100654     
   3.74215213863717        5.49730836994721        4.81798763140338     
   1.37894207283216        1.65475402369017        7.12368531261742     
   1.54648205307552        7.17563433042161       0.783358153938379     
   7.77790607042686        1.46305386554025        1.58066582806677     
   6.23174520858603       0.928852644213612        7.03166606716605     
   5.99288053746758        7.14732640065551        1.56713284386602     
   3.63857100525391        1.01666936668372       0.870288492395419     
   1.98428555375681        4.92744581704700        7.02939827774347     
   1.94331958752889        3.24978431053246        1.41748952955366     
   7.76557614322224        5.01486712524496       0.860385000842670     
   5.55232527566632        5.52238947018233        7.10986657645593     
   5.49699621395924        3.13908709767389       0.902621588205095     
   3.74943326383502        5.50771168531897        1.40262097763776     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.406873122862     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.694161710698174E-002  -1.00674253065019       0.299055749855805     
 -0.250160421511147      -0.212982365250376       0.492791578296235     
 -5.211839674228391E-002  0.623367596368366      -0.579557866254654     
  0.117718456961316      -0.295297754392503      -0.167755874635004     
  0.524606765866908       0.355475305317564       0.546934496040436     
 -0.303424880901009      -0.559438613102429       0.618910942833715     
 -0.383005196470329       0.619726292091522      -0.194414837182326     
 -0.346605709896130      -8.025402551466264E-002 -0.978272102391928     
  0.349033776034740      -8.573881136815108E-002 -0.234472756966511     
  0.686533428590938       0.143615043406126       0.338797745252038     
  0.731861827434015       0.599643652029843       7.699238003481679E-002
  0.226854222202649       0.355735649747467       0.157714329391008     
  0.542263216615067       0.381429347476604      -0.723687740819405     
  0.308517359475279      -0.112548990159337      -3.654706971363934E-002
 -0.188069395349360       0.526906733108110       7.759116541425000E-002
  0.167941770769072      -0.638636968919598      -0.470122637376913     
  0.490451654282580       0.323117657877308      -0.287487295280248     
 -0.135015645228765      -0.216315357432456       0.450246082062497     
 -0.118725477891391      -0.104118850828685       0.990188629357300     
  6.230370821811408E-005 -0.129884202950576      -0.161260686726981     
 -0.747205537541073       0.214130622969593       0.829206475089282     
 -0.455364910950391       0.534903951052198      -0.630314605688360     
  9.968352443506308E-002 -0.366163510125566      -7.073046576973978E-002
 -0.124634814125267      -0.284179897524459       2.463216946200431E-002
 -0.265914796231863      -0.552817243447424       0.138727903445393     
 -0.389364745720886       6.578822334380678E-002  0.149657414566041     
  0.291928517000091       0.158749063890751       0.147667862118902     
 -7.617757592738096E-002 -0.204691019306652      -0.241173575305303     
  0.274538526134745      -0.346593115674172      -0.548061540966886     
 -0.240291820811067      -0.230132964397676       8.954102245627359E-003
 -0.395547257537747       9.704204713923271E-002 -9.654815245234495E-002
 -0.394188174299073       0.259651893179443      -0.304998377267970     
 -0.216331441351945       0.438155459220008      -0.425221488316321     
  0.224759358788458       0.108828934461682       0.281136591850004     
  0.282197575939732       3.750163925548304E-002  0.129333613641772     
  0.115966244933879       9.383416287531150E-002  0.447021501643937     
 -0.268421235277607      -0.331734151273998       0.213193166655330     
 -0.140273293861528       7.943298773714916E-002 -0.159957944236975     
  2.689729323439397E-002  0.455616540742154      -0.115743336931218     
 -5.693456831365440E-002 -0.716306625203345       4.608814823318885E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.8260440992613        4.68429482934991       -3.09026145604424     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.50508905431417        6.92487383895048       -3.68835453317262     
**************************************************
     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
--------------------------------------------------
  1.865208813821652E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09785586203685       8.959274207688173E-002 -1.219813016928440E-002
  3.880490527446526E-002   7.95536378409721      -6.700386763920371E-003
 -1.569402478542408E-002 -1.612229648569541E-002   7.72448766736241     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.98361388645630        7.75190730254183        3.09134253682648     
   4.02776711973831        7.40153104806220        3.14167045454243     
   8.06243200367075        3.70931574551878        3.11586260025873     
   7.74691267616376        7.19405828428251        7.14196910810109     
   3.97252707758740        3.55436099005338        3.27323688043828     
   3.65673911244717        7.20121842207450        6.97920367530199     
   7.60184793610923        3.23292530007405        7.04992545551410     
   3.52551874446212        3.17663067677183        7.06329027797563     
   1.75646490229170        1.30032453471660        5.09705303782424     
   5.87061914424465        1.30574206244003        5.10161836155395     
   1.71923550038598        5.47013541594645        5.06976070247727     
   5.78790837065465        5.40257179495880        5.04607713082371     
   1.77461321149712        1.40498185504136        1.25449249613690     
   5.81906910162581        1.43702356138022        1.22954014796823     
   1.92469160792477        5.47701128396057        1.18186982211315     
   5.79654933346482        5.39983878029322        1.16992335228269     
   2.08687411010790        1.09148316584456        3.16200939293808     
   1.37506212627386        7.23654930470071        5.42804007122377     
   7.93676395051713        1.78657004738113        4.74320598145798     
   5.45767599187631        1.70159889457891        3.17344422857196     
   6.16454229992786        7.27782207208744        4.64473966255033     
   3.66508666785787        1.06645287367815        5.41078280051684     
   1.45910509679108        5.64968264196509        3.05188088913051     
   2.00939618931966        3.57776557692276        4.80349014117859     
   7.81960627963309        5.12357302112398        5.32382923644622     
   6.03591611683325        5.03037118046194        3.12893906806451     
   5.26340607153142        3.43298777937601        5.38498056634664     
   3.81696464792279        5.77868067469867        4.72987711061578     
   1.49430202727674        1.65792578005861        7.12515598589939     
   1.51937102691580        7.38793056611604       0.896539349107676     
   7.82808890161437        1.78216453190060        1.57370284538865     
   6.26021824770180        1.19077173360327        7.02887908487471     
   6.16798794898277        7.50368081526938        1.56736469935978     
   3.84366891789667        1.18467137607131       0.928713775393378     
   2.19541170130586        5.21698969768332        7.00351925441490     
   2.07407802204927        3.42057404535947        1.43279858157946     
   7.73641804023729        5.13280185579533       0.888885121943719     
   5.57701646460890        5.84612320103757        7.01885493859416     
   5.62832407620526        3.37481891944661       0.878784282943953     
   3.90639374627520        5.60672715273641        1.48951169204312     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.172759411580     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.306286678516836      -0.520777405095076       0.503400001106423     
  0.175708410041471        1.27250702239057      -0.390370027373192     
  0.241066806688477      -0.157529547452077       0.136236542019630     
 -0.194777134795240      -0.304053735296980      -0.887408560750595     
 -0.578628979579391      -0.304199457562513      -0.429462139813577     
 -0.199835077048893       0.624721360811449       5.653222264244059E-002
  0.242427615390776       0.489295381931429      -0.356332078470905     
  0.512444172032804      -1.245764538919650E-002 -0.108589833068160     
 -0.169036885408508       0.800392603117194       0.126344588317632     
 -0.565687541280258       0.887414477588307      -0.478100405991607     
  0.119202901275203       -1.71437754134694      -0.227286360057737     
  0.586876039249682      -0.273657266012668       0.344011231088459     
  0.431906261680952       0.336843539509964       0.311499768406101     
 -0.318216108009761       0.595622104883028       0.217559087417201     
  -1.03223619750395       -1.16786428960021       0.514154401526086     
  0.756921069157234      -0.446087181140740       0.444165733087502     
 -0.160946309115842      -0.279156964315571      -0.169396993528192     
  6.172653505250705E-002   1.14028790495783      -0.153565282957585     
 -0.120683185652049      -0.276258478934032       0.103413035618360     
  0.103395729811462      -0.471400166664444      -0.249801701273735     
 -0.274769359320774       0.749149161017160       0.545562932736264     
  0.142155869807681      -0.135976759699784      -5.843960290527420E-003
 -0.141681250262019       0.474854290915123       0.486363434906343     
  0.411476330159365      -0.451150561865370      -7.568723693342373E-003
 -0.502497960149208      -0.224890498538708       0.311933264484569     
 -0.209535141342835      -0.166439185154230      -0.166991110018341     
  0.826325299648540       0.294885812725064       9.781769551503280E-002
 -4.379474580279606E-002 -0.217622908377589       0.472471906099254     
 -0.154417591883233       0.278884479252841       -1.03043825636394     
  0.315358372259877      -0.103074919806773       0.426208121483448     
  0.211649026363356      -0.196120264910602      -0.117255803801610     
 -0.148963616511986      -0.360721145520347       0.240638013142667     
 -0.225920782039518      -0.321298652713899      -0.260932381379372     
 -9.932791421971905E-002 -0.332080380490608      -0.191709088640463     
 -8.536504970752144E-002  4.851772053173218E-003 -5.138089989634545E-003
 -7.350964024672173E-002  0.159472345725601       0.316054564868660     
  6.937036726265783E-002  0.333315174608339      -5.825991826857292E-002
  0.134614734394607      -8.146372595096532E-002 -0.277368983306444     
 -0.488342436732136      -0.301510162574457      -0.104879826755719     
  0.135768901737792       0.322453957372332      -2.887323536329324E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.4428700963291       0.867652460283719        3.99364292020778     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.81578117174013       0.522283859544417        3.48574125278593     
**************************************************
     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
--------------------------------------------------
  1.865208813821652E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09840975000169       9.916809489605947E-002 -1.341437312448621E-002
  3.879297119460889E-002   7.95704079587020       3.248136380003215E-003
 -1.569940345587498E-002 -1.612782193381044E-002   7.72713501080246     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.98392242358007        7.76132345365579        3.10760135220428     
   4.02736443440579        7.40905551863653        3.15346478451000     
   8.07053879165719        3.72729165656913        3.11585488646245     
   7.75057486825718        7.21297775856179        7.15716960462228     
   3.97715142327572        3.55836331825059        3.28142932771678     
   3.65278415246581        7.21972563805454        6.99228322661678     
   7.60198969220896        3.23717357359264        7.05187827086842     
   3.52976206791495        3.18297590175534        7.06558554173233     
   1.75521744740346        1.30065298892639        5.10056860049680     
   5.86760674175920        1.30860943771825        5.10187746315462     
   1.71233082113564        5.48575062151867        5.07839979125131     
   5.79527638955300        5.41244554247077        5.06618387239768     
   1.78723659444282        1.39861587905655        1.25725393735865     
   5.82128473026208        1.42981374612913        1.23436739333775     
   1.92198031682319        5.47152818383278        1.19032202396351     
   5.80586808157971        5.41300294366066        1.16867351630360     
   2.05836205623402        1.07078918198717        3.18455923927164     
   1.36938754531493        7.24461867393054        5.43240584096398     
   7.93147320012624        1.83507766818763        4.73272029119840     
   5.41835439262171        1.70715677194964        3.18765866921348     
   6.13595229941275        7.33461136611659        4.64155191617340     
   3.66252497519108        1.04697447901018        5.42041495203144     
   1.46327295632749        5.67395551100296        3.06604511244619     
   2.01219287428304        3.59304540640031        4.82364540815289     
   7.81920657429671        5.12171879752025        5.33578813142141     
   6.04682610618171        5.03508869291604        3.12950903658783     
   5.26854766391691        3.44038702396910        5.41096548822056     
   3.81857320981844        5.78069969655010        4.72925686213509     
   1.49009045137757        1.67763833637564        7.11657801011581     
   1.52943103934822        7.35899798129038       0.894737907550038     
   7.82477883169127        1.79560996170413        1.55721019613290     
   6.28296350650411        1.22114825955236        7.02289224704478     
   6.17688741207650        7.51077154987196        1.57078580136048     
   3.82391896572360        1.20749780265563       0.940876669114555     
   2.19773471616069        5.22273954399559        7.01798772735924     
   2.10310897820974        3.41556972609212        1.41129832836241     
   7.73877870437783        5.14444032967044       0.893378183775142     
   5.55473299540950        5.86472432416496        7.01322117553616     
   5.62397078383253        3.37621742475855       0.878736211895649     
   3.89999621821191        5.61256898116849        1.49950169963265     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.144539120702     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.336877125716271      -0.418664113242632       0.459373842860750     
  0.105286548405401        1.19054750671690      -0.390270978382974     
  0.224748402100441      -0.212814080565953       0.139185458465729     
 -0.177503741248910      -0.325534121879288      -0.845724396989418     
 -0.587626936558466      -0.116133018931289      -0.453318672731710     
 -0.294863614047860       0.447824984275229       0.125978983283149     
  0.273235886153526       0.553735568842930      -0.360402634299194     
  0.458415105137267       7.803128617554814E-002 -6.850422273233062E-002
 -0.254729313123991       0.939058554002431       0.210130164326267     
 -0.600600004013484        1.12944193572291      -0.484827003866679     
  0.291859443704672       -1.98967973313083      -0.168338913562768     
  0.445410163389377      -0.233440871998368       0.118954699374040     
  0.284965501962080       0.402148456255884       0.192346056135314     
 -0.370361741445159       0.991654245120493       0.116738903460823     
 -0.873338073444275       -1.22325498188061       0.434625364455425     
  0.466450204115980      -0.581031345857579       0.494112568093697     
 -7.070028489193070E-002 -0.215008655093056      -0.300665506848016     
 -7.116193496842324E-002   1.20545695541621      -5.860661702406945E-002
 -4.437458947973852E-002 -0.467736289131884       0.126701186695526     
  0.278380048549907      -0.556139894172158      -0.187446945478699     
 -7.439089994857134E-002  0.400212951122446       0.625521688190356     
  6.132292233636151E-002  3.243050576493003E-002 -8.098885507179937E-002
 -0.191407690875708       0.331873912063349       0.398590817890453     
  0.431913272345769      -0.459745738374418      -0.152407194817800     
 -0.601952294852487       1.967994372200063E-002  0.248964880040736     
 -0.213436937074645      -7.429206588470387E-002 -2.298146773187384E-002
  0.844035653813175       0.133284998848494      -5.474629819484037E-002
  3.289486663995728E-002 -0.220221684746983       0.537823947727869     
 -9.355285059694221E-002  2.976486664281678E-002 -0.983324900442943     
  0.248693095070021       0.191459477719510       0.425998173760581     
  0.369500530699711      -0.283728932479579       5.898182817303668E-002
 -0.291452595205048      -0.635952485360175       0.147294433119613     
 -0.251933433442431      -0.364854947713898      -0.282386888959975     
 -5.278116922747454E-002 -0.526861625610166      -0.219205679126193     
 -0.117321181675519       6.287894798271286E-002 -8.278634361322801E-002
 -0.239499111902405       0.364573859331157       0.583331416142316     
  9.584623597951653E-002  0.370980767680652      -7.851639200875465E-002
  0.364804549635507      -9.204316055055903E-002 -0.113867147790317     
 -0.444350258271630      -0.229249475598757      -3.385288251792955E-002
  0.299282821451894       0.338024295843791      -3.248617573725710E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.3824896956466        3.91249048574877        2.99841926284617     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.18383698226277      -0.648094014292769        2.81747402303172     
**************************************************
     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
--------------------------------------------------
  1.865208813821652E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09824299318493       0.108591020775435      -1.394439943006695E-002
  3.878298667339254E-002   7.95843012863166       1.153836573336716E-002
 -1.570560124351997E-002 -1.613418885187703E-002   7.73018551791445     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.98466768507460        7.76953196250586        3.12383964846420     
   4.02692857843873        7.41900008874895        3.16431798310536     
   8.07868421325523        3.74439366327205        3.11646930877800     
   7.75307553800056        7.23069671620074        7.17167761972335     
   3.98039744740918        3.56148889813286        3.28889600544013     
   3.64849650136409        7.23877539158767        7.00518137818700     
   7.60165215948681        3.24169940960829        7.05378291673635     
   3.53485901057691        3.18877494636043        7.06754897657139     
   1.75328536021285        1.30449946842471        5.10569650256183     
   5.86124372974414        1.31667427313031        5.10012846215164     
   1.70636150886952        5.49414119942113        5.08556773186805     
   5.80344770052813        5.41997955250825        5.08655175330406     
   1.80180649506205        1.39457395594269        1.26109742751054     
   5.82036990854296        1.42692294961692        1.24046676859395     
   1.91638759474827        5.46048722676854        1.19987854978790     
   5.81540446986173        5.42403893611331        1.16826129176624     
   2.02820042977248        1.04737003076331        3.20240561931498     
   1.36329853196580        7.26677483539720        5.43290417738188     
   7.92072462876400        1.87723337791641        4.72387774396451     
   5.38298529952192        1.70356588200926        3.20175469245140     
   6.10641970394495        7.39711995227553        4.64587947017815     
   3.66056651163289        1.02808645380467        5.42688735743541     
   1.46751793454514        5.70148092762088        3.08433692002991     
   2.02458348239353        3.60088323872631        4.84541012762956     
   7.81049443841814        5.11920276302684        5.35287281794780     
   6.05426434594103        5.03909040620726        3.13036081401830     
   5.28272768873511        3.44674418349676        5.43848973797520     
   3.82084681631244        5.77847522989828        4.73851110929225     
   1.48223039958496        1.69802891049096        7.09380134443757     
   1.54330663206508        7.33148599877317       0.895930867353873     
   7.82423423392501        1.80536383313716        1.54012358597340     
   6.29879049615753        1.24214252149728        7.01488935896017     
   6.18140363267375        7.51344958937996        1.56830094750798     
   3.80533103954309        1.22236960147337       0.952089091365754     
   2.19736941521672        5.22720042266119        7.03102719192092     
   2.12966784169326        3.41760983041790        1.39935053218850     
   7.74211396978920        5.16158610711056       0.894489983609501     
   5.53642433906440        5.88165899018755        7.00431511824647     
   5.61173671575472        3.37306779448189       0.876137722688401     
   3.89613488112518        5.62173831961840        1.50759707477589     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.156309436992     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.322011115388130      -0.335388188664383       0.413332504296789     
  1.106941650359173E-002   1.02184213926368      -0.350801557580284     
  0.179018383597175      -0.270074089331934       0.162800954082685     
 -0.134663856418397      -0.316198123220926      -0.823402079450133     
 -0.554358394955317       8.746374304853613E-002 -0.457673600205770     
 -0.365223960475080       0.211903200396628       0.179061322409859     
  0.261464325748065       0.593199136941855      -0.382661721348048     
  0.404829829352975       0.174924824906845      -5.869033850028691E-002
 -0.340157516578235        1.02173952916119       0.246696567264557     
 -0.625681182922642        1.40110440886206      -0.400294953783087     
  0.428038285893064       -1.89382174824672      -2.837924055547564E-002
  0.270610949481522      -0.192409088537222      -5.103758793581375E-002
  6.709456786706132E-002  0.425741154352617       1.001381778024096E-002
 -0.355616345106445        1.19289580961221      -1.734459518086404E-002
 -0.670058661091650       -1.16091614946177       0.321646102562837     
  0.175524007839226      -0.631911722150493       0.486067811248364     
  4.941304160958289E-002 -0.106412631276670      -0.411415732965689     
 -0.150810467868026       0.913573287649697       1.615940894547505E-003
  4.028680655359897E-002 -0.564215003077318       0.117265362645227     
  0.393094899923533      -0.542987480875178      -0.101276322091470     
  0.154938474474020       3.609664381591574E-002  0.613054995942457     
 -9.340940053272804E-003  0.237173151109332      -0.157398205189696     
 -0.239312421245636       0.131374673815720       0.290056235240410     
  0.380945476492404      -0.449988364987454      -0.314328843490093     
 -0.619732582234745       0.217118058105341       0.145486283262611     
 -0.184483449289371      -1.106248057428847E-002  0.120017435413661     
  0.817444404163418      -0.123934262718359      -0.225909629053308     
  0.144446538245404      -0.188800373046945       0.505922043766274     
  2.607229165443770E-002 -0.172422982370483      -0.709806276364419     
  0.163406234278133       0.450699585463703       0.403133608675522     
  0.474478500782674      -0.321931589913337       0.202447950735639     
 -0.416096022788170      -0.825603362760618       2.502952689413866E-002
 -0.253507552885055      -0.345039826581886      -0.248504029145795     
 -9.729104923235553E-003 -0.644128287511306      -0.233278655594050     
 -0.149335299712945       8.846703059067747E-002 -0.120934004445382     
 -0.391965678378244       0.484595468503649       0.784802163062718     
  0.127545795837710       0.328010592936025      -4.868970199237998E-002
  0.548109957578233      -0.120770472330066       7.241945814965711E-002
 -0.363264610811604      -0.140815737561792       5.413773998689472E-002
  0.393473228349676       0.319486798024577      -2.409848927094442E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.7805990101492        6.11177667654754        1.34372276952321     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.67274538041051       -2.18935772094393        1.69078245526766     
**************************************************
     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
--------------------------------------------------
  1.865208813821652E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07277105172222       0.202157373070312      -2.668044511791533E-002
  3.873795983499127E-002   7.96688488866251       5.420536400485593E-002
 -1.580401951204158E-002 -1.623529284058872E-002   7.77862629150967     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.99169410870942        7.85046123704274        3.25335527902985     
   4.00759557218122        7.55790263994512        3.21926561231044     
  7.485405161143639E-002   3.66489657203974        3.14643926176566     
   7.74962550506562        7.37034637686419        7.23985842885165     
   3.96923612028767        3.63883298261831        3.31432206688874     
   3.59101437685331        7.37860445724098        7.12589775213600     
   7.58424417916736        3.32960943776647        7.04540684141757     
   3.60153641398528        3.25634097724764        7.07606397374782     
   1.69071456886087        1.46817918003367        5.09938582969507     
   5.70162587564550        1.58575157033504        5.10799238100756     
   1.74177479878676        5.42283763463103        5.17747816243198     
   5.82983308762401        5.48952294714042        5.19942985889164     
   1.81531861899261        1.40721206301150        1.26081317229536     
   5.74166326058710        1.52676569611396        1.22718414077154     
   1.84165132169345        5.36132193094276        1.27856788462247     
   5.83072720624111        5.47060880886181        1.22122783996868     
   2.00699788651622       0.988802848738780        3.24623149392186     
   1.29285049265058        7.43745393826612        5.45868071642070     
   7.79997174232183        2.03591772408964        4.67282556210579     
   5.30625200136936        1.66713545115803        3.21742795802967     
   6.09073115706910        7.58222728236983        4.82158980159790     
   3.66888595410452        1.24685816111914        5.43488065483461     
   1.38037280967044        5.66328396071183        3.25017060046819     
   2.15379846281548        3.37209101266273        4.76321870440774     
   7.73003820131309        5.26088474815398        5.48104122924954     
   6.04400537220174        5.11999586272297        3.28764072060374     
   5.52579174926453        3.32560927018281        5.51671624398926     
   3.91711889969440        5.72622276983898        4.95014379794375     
   1.49819873285318        1.77800243829075        7.03255424680084     
   1.64527943924085        7.35398934363315        1.00166291097529     
   7.97732068612655        1.85138889500208        1.48194115158926     
   6.10695690828710        1.16279482157833        6.92943123452313     
   6.13221898690039        7.55176865886862        1.50537213684201     
   3.71985776461481        1.11637810039916       0.907722699765037     
   2.12092406734688        5.19787820643600        7.07695941119572     
   2.08341379732104        3.48062357041277        1.69530675760017     
   7.83673238915627        5.23084133638377       0.936094205503466     
   5.64594215149348        5.88514017636148        7.08681253254336     
   5.41549366303109        3.41796951250520       0.935233122898983     
   3.91364538351073        5.71934736067930        1.56548032426267     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.242622478996     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.594447883302455      -0.137199200860787       0.264331563186171     
  0.451490519626970      -0.392642270942873       0.212746622877681     
 -0.856181033289215      -0.720586052113960       0.313337467680372     
 -0.474536756621563      -0.522308357377227      -0.708858548131088     
  0.300223697446587       0.444151339714477      -0.808787301386747     
  0.448443446990007      -0.910628073514325      -0.423526129447195     
 -0.166773847285676       0.422200991233355      -5.891732386570455E-002
 -5.512527843446800E-002  0.172130304057761       7.154407030050501E-002
  0.227139375413134      -0.374227003521706       5.105575357543388E-002
  0.866435454360602       -2.90086778846089      -0.262028819689099     
 -4.242186969561954E-002  0.252182930169010       0.100464857567540     
  0.305257352538489       0.767091113989063      -0.140516774906692     
 -0.433425004134244       0.113635233316994       0.126767058117303     
  0.333568400541479      -0.472978362569623      -0.101494740128170     
  0.121685437760094       0.859501698881568      -8.291983042899592E-002
  6.472866802406722E-003  0.171460975854785       0.499422295684696     
  1.474825608792896E-002  0.179617084865932      -0.234642287096886     
  0.670512223775190       5.959805636683292E-002  0.129287289154306     
  0.422327178019692      -0.395483556334167       0.467242691700829     
  0.126353699298474       0.368807675829469      -0.378293268578182     
 -3.976610524648462E-002  0.280284956618089      -0.290885151796488     
  1.742946458976365E-004 -0.265372562749453       0.130144805347237     
  0.419230567424545       0.295645717420655      -0.107759723798976     
 -0.676226499750353       0.605627729407439       0.625050415945131     
  0.378439537782312      -0.357994406144334       3.562818357458592E-002
  1.874628080450224E-002 -0.150875254843350      -0.602685999151882     
 -0.675465775987050        1.92316818176230       0.236623434884844     
 -0.516736366321876       9.082868012449464E-003 -0.296525597827389     
  5.050125445782225E-002  0.175854758773256       1.933086218917276E-002
 -0.313016172509205      -0.316445903981064      -5.288825657663225E-002
 -0.563293408657162       2.563933043566760E-003 -5.232677231385088E-002
  0.156831565505388       0.655669901367168       0.962422148516201     
  9.598435569228914E-002  0.194224933063200       0.401782162047026     
 -6.038954713448361E-002  0.551016804272886       0.183128460287980     
  0.179665206488648      -0.215577637538816       0.291357324879335     
  0.418709888237154      -0.263124243870597      -0.638115224561391     
 -0.464680065697606      -6.407769748894239E-002  6.518542703461461E-002
 -0.375157890707233      -0.124180832692489       0.182397372497750     
  0.446976667307802       2.928288565676731E-002 -0.107272189681683     
 -0.170498739046393       3.229329125320546E-002 -2.337566862668400E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.5000870035364       -6.77974408730281       -9.51108214746986     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.39962965743772       -2.91773302819148       0.726748439400392     
**************************************************
     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
--------------------------------------------------
  1.865208813821652E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06720478483576       0.206807991580223      -2.862289041117645E-002
  3.873571759251614E-002   7.96794071882975       5.786128001346027E-002
 -1.581786964472747E-002 -1.624952092730916E-002   7.78544322856710     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.98629605262759        7.85249780380256        3.26862960794890     
   4.00522337466473        7.56942769488234        3.22400454565710     
  8.346236012644641E-002   3.66264645693488        3.15071035234942     
   7.74515906150426        7.37616692896548        7.24292785778454     
   3.96828956147676        3.64999279820760        3.31093443468837     
   3.58647574793794        7.38311408627846        7.13858000082966     
   7.57701522694148        3.33754159760735        7.04448822795507     
   3.60925238320171        3.26259007127515        7.07568353097704     
   1.68437400950895        1.48899883311231        5.08596376277411     
   5.68795364299156        1.59236901726567        5.11022354825893     
   1.75239788040153        5.41297621650383        5.19346097531535     
   5.82276203246693        5.50518132034946        5.20621608770632     
   1.80093060552573        1.40753136462204        1.25679651999718     
   5.73783973277896        1.53005006479315        1.21643989500823     
   1.83548118607289        5.37451237437400        1.28481538003616     
   5.82239846701264        5.47338251978806        1.23460905450978     
   2.02344649741589        1.00501273112843        3.25592894548555     
   1.30783271749781        7.43961346248372        5.47836845840432     
   7.80601858112278        2.02732298870909        4.67332518467417     
   5.31776440567142        1.69012329640970        3.20448213893361     
   6.10451987615158        7.58921241003953        4.83140813328832     
   3.66950513182427        1.29210799463516        5.44126497422892     
   1.37463922080310        5.63354989813197        3.26605246665594     
   2.13359923110534        3.35061279523848        4.75157119540332     
   7.75188573234328        5.26746580659472        5.48307674741373     
   6.04478550388061        5.12260495804158        3.30490415848890     
   5.52218850460629        3.35136632068994        5.52293657914446     
   3.92101949770905        5.71208769673508        4.95809393713750     
   1.51200208337971        1.79112935259455        7.08039997997967     
   1.63565217638084        7.35874818854037        1.01375631008208     
   7.96986225304414        1.86230242551147        1.47370223463283     
   6.07261195454097        1.18066680879642        6.95081079213651     
   6.13088998583122        7.56592758274907        1.52363529693649     
   3.71174646614269        1.12700145475903       0.894117950277766     
   2.11510395286329        5.17360887658138        7.08883509678815     
   2.07381098097956        3.45093093213624        1.72350114850400     
   7.83463634800476        5.20125341036572       0.959430383523008     
   5.65523577427581        5.86288582689451        7.11247252314382     
   5.41752870837717        3.42932582590660       0.946834622564763     
   3.90343336959260        5.71334714799861        1.56669949986296     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.240442912829     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.516547186049643      -0.139429726161583       0.224128729404209     
  0.485371442220133      -0.342879758863867       0.159843366395329     
 -0.992304940124602      -0.820189310394970       0.268571226593209     
 -0.530383317932751      -0.513372759923717      -0.680596495932108     
  0.242200901257791       0.337090648830587      -0.805860250493531     
  0.397310572594654      -0.759035191087006      -0.455850894118789     
 -9.702404239585395E-002  0.478271806135446       5.879818551713141E-002
 -7.117543565189620E-002  8.924005312745266E-002  0.209626408792948     
  0.331756460574782      -0.540713839590691       0.490605299511692     
  0.886136715016857       -2.46203068794740      -0.180309596538063     
 -0.186921786106521       0.267153299124838       2.554485040778430E-002
  0.634972602336723       0.518403398195377      -7.584126841774497E-002
 -0.279702301150686       0.301963053951994       0.186617648556837     
  0.300002310842488      -0.312099792542348       4.170980961468917E-003
  0.113703609868646       0.312140219567568       9.814562470513082E-003
  0.164529289451298       4.739170069983372E-002  0.528435383633944     
 -7.029653598068146E-002 -2.903462257163790E-002 -0.503688002479069     
  0.665464843308880       0.142817118492438       0.132074821567918     
  0.360729281968588      -0.420708492228511       0.542929072337991     
  8.015934156688190E-002  0.183945049069380      -0.303699419129952     
 -0.188921769714017       0.292729326320078      -0.214503582225107     
 -2.684902154869875E-002 -0.554994876815876       0.108661697648514     
  0.542929587014225       0.637548284714316      -0.116821568958836     
 -0.580573152311387       0.819688193554111       0.716207784497083     
  0.139090143162846      -0.274540194685452       0.100276939633092     
 -7.284287128029145E-002 -2.000532865057749E-002 -0.689676279131026     
 -0.533545151695650        1.54233042549997       0.122786669515543     
 -0.677022939554683       0.166209730948898      -0.271380430399453     
 -5.002250776518671E-002  0.124085078964562      -0.374587818927625     
 -0.290251020835474      -0.303972864120709      -7.633135067358668E-002
 -0.551217570523493      -0.135920345990455      -7.696226388455640E-004
  0.291752343148404       0.486606275894039       0.877207406206020     
  8.812659695352920E-002  0.100534850460577       0.337457290637413     
 -8.083610693107041E-002  0.395094376919126       0.271871458529253     
  0.194795135293290      -3.805432395502896E-002  0.291391493664851     
  0.518321400511944       5.911982291962618E-002 -0.758999751347149     
 -0.474589556762767       0.195082620829352      -7.975059391914611E-002
 -0.410555017628418       7.218929339507890E-002 -4.328393531034483E-003
  0.414275993305208      -8.816981258737085E-002 -0.127303478571738     
 -0.180998620179235       0.178352681759334       3.415199039071759E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.1807376170782       -8.91881120212464       -11.7106972307653     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.09776892309406       -2.84077849333082       0.653644736343279     
**************************************************
     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
--------------------------------------------------
  1.833716677359407E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06089127453852       0.211069985119026      -3.006710027615672E-002
  3.873217586302524E-002   7.96875305624346       6.157269093292874E-002
 -1.583030933465347E-002 -1.626230008191364E-002   7.79156595570230     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.97963806482439        7.85425920178473        3.28516358940408     
   4.00326560652977        7.58001694985230        3.22898449129759     
  9.126184744976099E-002   3.65892663781305        3.15488452194219     
   7.73959034677500        7.38085264556526        7.24396931813009     
   3.96771433982579        3.66093768167942        3.30629458621281     
   3.58207330806809        7.38608649322522        7.15077683717220     
   7.56903664736006        3.34602799821405        7.04320074312122     
   3.61585180041130        3.26899948359387        7.07471031151581     
   1.67961627969508        1.50730494568413        5.07429685549469     
   5.67775561771040        1.58875549628753        5.11194984302592     
   1.76130088916554        5.40367893838073        5.20902210035646     
   5.81756147012384        5.52246753647075        5.21169204747404     
   1.78580680590542        1.40832972980114        1.25364874670096     
   5.73538935136370        1.53130835058070        1.20561892767097     
   1.83039754665982        5.38855252146517        1.29188737089416     
   5.81551418073756        5.47588079557617        1.25039219967913     
   2.03580291716167        1.01796381773828        3.25910856700831     
   1.33462436771750        7.44229519506075        5.49914985671769     
   7.81435831322239        2.01326538645643        4.68015474099029     
   5.32895573729259        1.71359201125839        3.19265443355109     
   6.11326458085829        7.60304241581884        4.83809024376183     
   3.67186113582443        1.32882067003819        5.44842603514050     
   1.37653391979467        5.61369631685555        3.28308790707627     
   2.10637221188328        3.34329847422899        4.75086911950076     
   7.77301301551113        5.27121866971523        5.48653150306413     
   6.04278822495882        5.12558179294367        3.31276660501312     
   5.51053149748433        3.39773044020293        5.53080202211832     
   3.91450669987533        5.70148378437199        4.96080302806851     
   1.52353048160279        1.80646627138708        7.12169631145775     
   1.61849467381747        7.35952118843110        1.02598643559816     
   7.95251993518593        1.87319891975573        1.46433471495797     
   6.04259380421421        1.20542570438231        6.98650074875200     
   6.13117573021465        7.58094986017327        1.54847929121511     
   3.70337499963298        1.14330885776200       0.881894858237407     
   2.11038934915621        5.15206666208477        7.10581881824031     
   2.07404161333848        3.42072659051296        1.74101451882663     
   7.82580020503880        5.17377104975894       0.982054270561102     
   5.65719603093946        5.84136305861403        7.13361408861960     
   5.42687695080147        3.44169255202119       0.955634358801067     
   3.88720019424770        5.70864934155272        1.56745439107174     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.276904934071     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.396478157678515      -0.134128089978701       0.113101641696661     
  0.471776627148712      -0.299084460840665       8.903287522471864E-002
  -1.09961365545691      -0.895772879124180       0.207137401385821     
 -0.556328371304015      -0.481398751025378      -0.602905584583973     
  0.179507500224417       0.235711554961566      -0.749328633384867     
  0.323276390155371      -0.624265781138244      -0.453563517405785     
 -8.287159837902766E-002  0.509866823649982       0.192128522713390     
 -3.735806915575685E-002  3.543773999568700E-002  0.369399077111384     
  0.486470803637378      -0.735047345542819       0.828745928419153     
  0.847464013245785       -1.58347474293081       1.373614042306809E-002
 -0.254803078547434       0.290885157112120       3.506328635129131E-004
  0.758080915845316       0.205984906899470      -3.287924239608941E-002
 -0.138895758755213       0.456453033783933       0.244506685353118     
  0.265354480341319      -8.526935386671430E-002  0.155327947067511     
  9.625293253004537E-002 -0.132594251393217       6.944503132651811E-002
  0.248247941157549      -5.919237604108926E-002  0.496437955794947     
 -0.144661250646783      -0.174949570345942      -0.652944314740527     
  0.582446687312025       0.171518248594881       0.156361363860184     
  0.256690936215045      -0.398665796335499       0.561154448231408     
  3.539732555545549E-002  1.791553602972928E-002 -0.196858324863491     
 -0.303045975589565       0.196936328388272      -7.227571898543435E-002
 -0.114309254537691      -0.767328739419264       4.932644345359306E-002
  0.589705912310527       0.851350292930883      -0.126899637677623     
 -0.422106420380463       0.959698050197093       0.715049340055616     
 -5.011120447087285E-002 -0.128591640742954       0.119634957556452     
 -0.119742325096626       0.123848731412030      -0.663775535691953     
 -0.311454281764424       0.769400795044801      -7.899395628800672E-002
 -0.723978925257034       0.324275689068938      -0.229912634423153     
 -0.157734174829784       5.426773840738042E-002 -0.679376086455525     
 -0.251353466774699      -0.186590086093008      -0.112644429797499     
 -0.467103417183463      -0.242491559914495       7.832526630042046E-002
  0.412677055279328       0.284578224098037       0.567581780809121     
  6.935556879390090E-002 -3.460497638758213E-002  0.246547212134305     
 -8.636110644469923E-002  0.182556313408120       0.340454858906005     
  0.171066132246811       0.141156887214532       0.195514301978293     
  0.516401771296995       0.289389350991581      -0.775109694882329     
 -0.404347220465153       0.424819668313785      -0.193749045749508     
 -0.395641672338828       0.310198857362658      -0.162667496781197     
  0.334777112430147      -0.202327056086580      -0.134397811007266     
 -0.124473646599805       0.312010533979104       8.680334420096933E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.7049970885262       -12.3206845949164       -13.9745539342771     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.17379700282055       -3.64736148967026       0.705275681469232     
**************************************************
     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
--------------------------------------------------
  1.833716677359407E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05388745811080       0.216048122687942      -3.201137199665413E-002
  3.872829684047794E-002   7.96931668389974       6.485104368422402E-002
 -1.584333725362048E-002 -1.627568351765043E-002   7.79797820499842     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.97197759723705        7.85586528233062        3.30117108900827     
   4.00153828056112        7.59071060508744        3.23454975688148     
  9.743412407548571E-002   3.65300691018267        3.15942032541983     
   7.73223009102544        7.38421169871430        7.24319058050379     
   3.96725072763162        3.67192634852605        3.30069858966432     
   3.57841081051184        7.38816184488124        7.16258792738545     
   7.56014103488528        3.35472850807659        7.04190911886072     
   3.62195358720135        3.27545010757169        7.07379741554919     
   1.67685201048224        1.52206471286111        5.06573819422203     
   5.67026398419414        1.57949082840114        5.11467355181090     
   1.76944161877401        5.39522616961840        5.22446662682757     
   5.81513068151766        5.54152393383259        5.21604155577281     
   1.77166481378841        1.41123517786438        1.25207790239334     
   5.73380114972026        1.53138394558618        1.19446322985789     
   1.82486237716090        5.40117242785858        1.29903263643252     
   5.80891969750540        5.47752664172380        1.26835358430159     
   2.04350361029125        1.02795369570282        3.25198592164664     
   1.36879258030222        7.44835234346797        5.52305433905799     
   7.82558737386994        1.99473324318960        4.69563997224756     
   5.33891337962462        1.73786920959361        3.18100873255129     
   6.11625126952900        7.62067020585254        4.84277692146505     
   3.67123362082724        1.35604197511348        5.45730602397629     
   1.38825153342781        5.60645792618195        3.29918623316706     
   2.07455898848195        3.34989866177177        4.76222567939022     
   7.79322533141795        5.27325964395113        5.49177345627471     
   6.03828607804988        5.13008516100054        3.31427213995028     
   5.49267008185066        3.45426386389573        5.53838825934193     
   3.89588263464830        5.69399344171612        4.95916048625116     
   1.53338971517137        1.82333060670583        7.15468512921046     
   1.59824138066705        7.35585187913063        1.03793137679860     
   7.92587622118852        1.88338127495695        1.45476962000904     
   6.01984754654854        1.23568543995952        7.02952159840137     
   6.12941334858551        7.59555026417364        1.57709918791042     
   3.69336390100531        1.16539642600017       0.875022983087127     
   2.10626446453630        5.13557097960800        7.12513022016063     
   2.08186421706337        3.39402146947650        1.74464872806540     
   7.80920871320660        5.15067566152204        1.00291228104750     
   5.65177253774871        5.82403251824949        7.15162454216262     
   5.44163390020147        3.45118784768161       0.961593466720740     
   3.86731989587494        5.70829902608560        1.56806866861099     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.308590975939     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.244703333247497      -0.119969524515900      -3.509089085251721E-002
  0.405008953064080      -0.267189055942656       5.860689771030961E-003
  -1.13302868275675      -0.907228626067216       0.145312809360033     
 -0.522341075629791      -0.432164154193082      -0.495855251568756     
  0.103216469603027       0.144121258700563      -0.652942793382718     
  0.215861527009235      -0.506853429429333      -0.421716675787518     
 -7.969831147335907E-002  0.522672721428689       0.333562218499457     
 -1.010108152809830E-002  7.815441082098626E-003  0.530440330594318     
  0.666736322942404      -0.896489081124771        1.07029967003629     
  0.769221216596327      -0.689179606969880       0.157473973598076     
 -0.265897350896198       0.336882127271453      -2.099504572741070E-002
  0.666972794416610      -0.116589406894123      -5.366046856589090E-004
 -4.296640481985980E-002  0.556499902167765       0.260441192350505     
  0.221528424004652       0.164607073740765       0.395040464291202     
  9.013654876047633E-002 -0.451035872029354       9.353805776268206E-002
  0.272978585235158      -0.128089570723353       0.397163919961012     
 -0.208355429452299      -0.252708642110459      -0.760125726916638     
  0.438586353303925       0.116420734083967       0.184647174311980     
  9.229605214973270E-002 -0.312902518317242       0.500242687914179     
  5.571902404881967E-003 -0.125638907767947      -0.116436126157225     
 -0.373686050062713       1.256625196200323E-002  9.167494133198810E-002
 -0.189196049816201      -0.894103360259552      -3.468931396182895E-002
  0.527365820693514       0.894609512097685      -0.143107166766025     
 -0.227732791610952        1.00221462375222       0.625876456675319     
 -0.186326165666264       5.790715474100833E-002  9.645789722306373E-002
 -0.120604988108814       0.247815111257573      -0.584347551179853     
 -6.151250624280126E-002  1.667597292245001E-002 -0.263791931470525     
 -0.644582870470622       0.471955499885529      -0.169463479063088     
 -0.266977991070906      -2.722108652337412E-002 -0.736699207346470     
 -0.229422051182100       3.454733705291417E-003 -0.173834609741275     
 -0.265653515290007      -0.311514058492824       0.161390731616560     
  0.504088021870133       5.533763342336524E-002  0.182810837198836     
  4.484720191505385E-002 -0.155152036961594       0.136692908701267     
 -7.918315058268953E-002 -6.050602240034387E-002  0.362662327773714     
  0.125308707462216       0.296839352458221       8.127899042335889E-002
  0.407586474777405       0.455891547826932      -0.689131571613098     
 -0.266607626341804       0.609591215078865      -0.267360409858491     
 -0.340881220526378       0.551533806585264      -0.264567271998759     
  0.218913146223540      -0.283987187944071      -0.134938103019938     
 -5.666470750373487E-003  0.395258187888354       0.130343460730070     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.2514692442826       -15.2280789486347       -15.8931047942365     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.67320176474671       -4.13620193126964       0.979860258358153     
**************************************************
     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
--------------------------------------------------
  1.833716677359407E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04733621067877       0.221524492388819      -3.409189457181073E-002
  3.872285889064733E-002   7.96954271582573       6.808624521796552E-002
 -1.585687936630237E-002 -1.628959517885090E-002   7.80464353679390     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.96476694158655        7.85811318577422        3.31652158773014     
   4.00063066378025        7.60062891245651        3.24026753409295     
  0.101240817901575        3.64563905538896        3.16452788495559     
   7.72460950598655        7.38605959247721        7.24120175185163     
   3.96723446972322        3.68409819325873        3.29408138554088     
   3.57534997892889        7.38916186101504        7.17349037626360     
   7.55113571325387        3.36502668757391        7.04212031909925     
   3.62782029732145        3.28209921770715        7.07389218957330     
   1.67764817043939        1.53366563236023        5.06191166160181     
   5.66514971608110        1.56802573456274        5.11731364904282     
   1.77756589356464        5.38655582144396        5.23957135982382     
   5.81609403984760        5.56047784654918        5.22004541366424     
   1.75817620775840        1.41680153387232        1.25207187406090     
   5.73337957159252        1.53156066379263        1.18422388072044     
   1.82016723499516        5.41150235518065        1.30779435549915     
   5.80307357142976        5.47780273403573        1.28919091245451     
   2.04868842629561        1.03273576038407        3.23351095816369     
   1.41099602424917        7.45545623917198        5.54925877359348     
   7.83996495776073        1.97348560110635        4.72044575356267     
   5.34764630993588        1.76065385380592        3.16773479134252     
   6.11602189790662        7.63700034585799        4.84603637423816     
   3.66942572989490        1.36854818579160        5.46433171054411     
   1.40813543841230        5.61391695886871        3.31356318376480     
   2.03832508178470        3.37210860614683        4.78349937049694     
   7.81100644435151        5.27455588223805        5.50036091327431     
   6.03110855443569        5.13722547811994        3.30934898365068     
   5.47314255388151        3.51078763285248        5.54108095839558     
   3.86777479870508        5.69315592838613        4.95355951390516     
   1.53943164307180        1.84067920463866        7.17588439778389     
   1.57672944269194        7.35125038939890        1.04588476305728     
   7.89334390787183        1.89076731269918        1.44819734146272     
   6.00695537633853        1.26925821982103        7.07579818085850     
   6.12977299614879        7.60603796685609        1.60806570961911     
   3.68051499432065        1.18786068583529       0.873681042058357     
   2.10280502836488        5.12295426894835        7.14486234393949     
   2.09487789056217        3.37310780853076        1.73585635253067     
   7.78926228071593        5.13638459671915        1.01891339229671     
   5.64245376269196        5.81473592014012        7.16614906108616     
   5.46153369890743        3.45931084330679       0.965076585307728     
   3.84503969714903        5.71349579713524        1.57458392175158     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.327115532942     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.439805626679732E-002 -9.886084174299380E-002 -0.211550604993727     
  0.304174982159534      -0.237359333243506      -6.570569412295828E-002
  -1.09444220547982      -0.849487549207224       7.960912940233976E-002
 -0.443058592710562      -0.364174636020337      -0.356660094519203     
  2.462791680810583E-002  5.228333284179789E-002 -0.535320559137740     
  8.836802899291331E-002 -0.402769301020778      -0.377858572178142     
 -6.630419065551137E-002  0.499078130543933       0.465417469496725     
 -2.439363660976373E-003 -3.285779553931150E-002  0.676651935173509     
  0.854091429831099       -1.01457487447198        1.19103550859966     
  0.676266360237203       2.047387413643605E-002  0.221484920774850     
 -0.247890315603101       0.441819614823462      -5.608571535491881E-002
  0.425896294599302      -0.380017129023391       1.297094653522330E-002
  2.747277910396722E-002  0.579800918955313       0.200994161734271     
  0.166587627809772       0.366121408064362       0.730291632935147     
  7.640655729008902E-002 -0.628902477591791       7.860672108850540E-002
  0.265176554289185      -0.117165822094910       0.209117970032615     
 -0.293879297595696      -0.236101423124682      -0.755849059494046     
  0.260233535892180      -2.640973315361366E-002  0.203080087230662     
 -0.146642062204557      -0.181098196887587       0.364761214191649     
 -8.537958723791671E-003 -0.223404467949352      -2.457816109821560E-002
 -0.399091296981392      -0.229027508822557       0.254025086130480     
 -0.217972864770139      -0.887515074506109      -0.104115194206304     
  0.357470087809219       0.765439203852945      -0.160779067678141     
  6.290747372372795E-003  0.903281961893653       0.474174701516796     
 -0.291131297152180       0.252806283366602       2.918079127378138E-002
 -7.002670132939161E-002  0.319296203465084      -0.460381500641152     
  0.156864214200421      -0.522975230228216      -0.381443795841096     
 -0.446842571242572       0.562064964718665      -8.611408546070476E-002
 -0.342956006757104      -0.109473495387677      -0.581218474470719     
 -0.223310675240059       0.187144903517635      -0.243746323022017     
 -3.461801260370048E-003 -0.318738177781059       0.242235357293911     
  0.546230789738899      -0.175146721360698      -0.287180031757316     
  3.811251642942863E-003 -0.254592696062541       5.887186927687927E-003
  2.935360870288100E-003 -0.277953617368150       0.327017434219231     
  8.354731137175388E-002  0.417430264756429      -1.289409103866733E-002
  0.220045413580652       0.590003084614077      -0.516949125157739     
 -8.416067850215955E-002  0.724855396701035      -0.274634088782151     
 -0.279618307541630       0.740418448726336      -0.273738433106942     
  5.359115116302558E-002 -0.290046627585212      -0.143945315989770     
  0.160104885041523       0.406853278557755       0.133058698410642     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.0785316515166       -17.2519416618554       -17.9681536889784     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.72524940196091       -4.07732488412019        1.48948140485956     
**************************************************
     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
--------------------------------------------------
  1.833716677359407E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80957323551208      -8.359166616736924E-005  2.423969486109108E-002
  3.836751388047380E-002   7.86567694247744      -6.667239079375623E-003
 -1.612411235308796E-002 -1.656412064376700E-002   7.93617371731914     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.598935179066595        7.78132430559355        3.40490172144311     
   4.51356020710931        7.73223894625400        3.49534726125331     
  0.597933468915997        3.78179525552558        3.43990376071042     
  0.455491820315199        7.53838220648173        7.27037918823203     
   4.43737722192813        3.77711802432707        3.32795425657285     
   4.19532194142485        7.44286614208000        7.47652790273870     
  0.209861780956426        3.70260124506942        7.32558680791591     
   4.22431202554175        3.44909516445954        7.36983805733624     
   2.37734847006969        1.68147350108221        5.41968136180043     
   6.26900927096174        1.73642679375441        5.46438588783387     
   2.35409862235337        5.54829157738239        5.42402463815184     
   6.24744414099316        5.66583637263504        5.40512348734989     
   2.31080934553852        1.69324609445910        1.38848881828859     
   6.22598075406960        1.64259297035551        1.40141533835348     
   2.32451763516220        5.61262684871493        1.42995957978018     
   6.26394906656268        5.59519394993396        1.41288310760631     
   2.60529029774601        1.33716067110576        3.32824943515358     
   2.26416271946846        7.54737096637866        5.70624857055636     
  0.469144719352539        1.93656211283661        5.01367939948562     
   5.87971818459138        1.90489632203340        3.44934753581559     
   6.50917739637378        7.63424808426504        5.13379693353987     
   4.34057492661621        1.46898404750020        5.80815785547533     
   2.00876529181215        5.76642032533134        3.48105419487834     
   2.63022941411226        3.59117951461988        5.04274797340497     
  0.334727628065000        5.38390442968166        5.67133735105983     
   6.47104387068637        5.24733493632214        3.31470751510592     
   6.04143646247103        3.71022463089747        5.66983845914056     
   4.34328039060756        5.96291481492980        5.11096499326160     
   2.01717045800566        2.06016465448004        7.38207651994584     
   1.94190132150731        7.55264572850610        1.21744030401909     
  0.369695310136572        1.86200859521401        1.86010139517349     
   6.59478917476433        1.45121083915367        7.36562714662600     
   6.25599141921768        7.49173220152495        1.66848623487045     
   4.23654134603917        1.56908278895327        1.03819653860163     
   2.57378699743822        5.40795808047234        7.33822000932968     
   2.41732963396481        3.64633264507055        1.66793228365998     
  0.385183122029890        5.55880049913027        1.07081383901679     
   6.11566432192286        5.98391033872969        7.36800796443381     
   6.07099268142718        3.68806737755971        1.01190133403563     
   4.31792041050933        5.75702750744159        1.72447017446179     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.264500534897     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.613098365749122      -0.168122547638274      -0.334376959284747     
  9.293456723685912E-003 -0.551213770166096      -0.162840378080994     
 -0.482689985719723      -0.457895727335182      -0.334984952595610     
  -1.04233404272863      -0.457673304623699       0.491826938673195     
 -0.298140269884473       0.258731633696383       0.235082860077885     
  0.566290362328388      -0.131050954535372      -0.398964592753327     
  0.206985644732617      -0.339383653771324       0.658240314769288     
 -0.379258017935554       0.414572891148296      -0.144156801391276     
  0.213217684196433      -4.976620327705896E-002 -0.204662740489960     
  0.139220959746282      -0.382647026616490      -0.703548794795181     
  0.470249296547918       0.540550135974210      -0.508449070245534     
 -0.121690917089486       0.151763635378016      -0.287244565393954     
 -0.692386604898960       0.149075375566453       0.335561957601583     
  0.497873184034787       0.160467055146121       0.241894444142505     
 -0.136496504334007      -3.003934492527201E-002  0.112995455262459     
  0.128234697129725       0.657894882900571      -0.323951539328419     
  0.310192398636903      -1.403019372604294E-002  0.336652477073104     
 -0.447311175568049       0.495052662777492      -0.226980867259261     
 -0.543181767937682      -0.240185445111962       0.377195323631922     
 -0.146196693796219       8.632182817580675E-002 -3.806247792172600E-002
  0.364617165709472      -5.636484144107957E-002 -0.355853691217262     
 -0.512495646436611      -8.903441174307912E-002 -6.470235208337479E-003
  0.112931880172763       0.376558773531050      -0.113403077391159     
  0.219323974246289       0.591919424241274       0.211859989633575     
  0.661409243076895       0.187157662885613      -0.303548811268280     
  6.064884907008457E-002 -3.782413464328420E-002  0.360232060165640     
 -0.196417606739900      -0.473879362492517       0.157649628933665     
  1.999185264864563E-002 -0.590365776981459       0.136007023984582     
 -2.063817401314749E-002 -0.392333956546971       0.210037494542348     
   1.27712165498065       0.668451948084307      -0.350585472112646     
 -4.946827249288453E-002 -0.107180230984867      -0.389775543867898     
  0.277487561130269       0.208289197572856       1.465994998559108E-002
  0.507252721946867       0.986444072547437       0.420004852609476     
  1.950026869839075E-002 -0.235825788796830       9.905664355588586E-002
  0.552907289742797      -0.389963301497985       7.618500593280628E-002
  0.563829403477842       0.233313574374891       0.191551274680249     
 -0.377197087151504      -0.764792269106990       7.127442266803943E-002
 -0.550843844023771      -6.609901703643528E-002  0.420512717453459     
 -4.353067246791342E-002 -0.179467386777601       0.225281676033938     
 -0.552108484808511       2.893675045231694E-002 -0.194187015351754     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.6154381380597        16.6979165521035       -3.73241154347672     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.13986980759276       0.352357913148091       -3.78207557503412     
**************************************************
     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
--------------------------------------------------
  1.833716677359407E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80613533523359       9.481752671745712E-004  2.247631087947826E-002
  3.837898178683689E-002   7.86925664901957      -3.705548226712384E-003
 -1.612554237530320E-002 -1.656558968962673E-002   7.93687756410899     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.599875183246889        7.78366825337632        3.41385961878130     
   4.51528686298861        7.73289782810466        3.50091733403677     
  0.600823482976312        3.79179255446188        3.43801405203864     
  0.451598006002173        7.54035119728931        7.27207582553736     
   4.43967645803019        3.78561798456159        3.32088953140547     
   4.19505891170915        7.45113608873309        7.48458537941148     
  0.206950791896896        3.70777943761755        7.33711256856196     
   4.22817042171360        3.44641122701900        7.37308017400935     
   2.38862867814440        1.67039422691930        5.40205395216579     
   6.26874085290303        1.74141529064865        5.44119719690625     
   2.35567895150049        5.55646552912579        5.40404156065758     
   6.24944198230051        5.66932346875552        5.41055459304053     
   2.32453923570138        1.68991149845943        1.40890552675595     
   6.22880054515900        1.63871613834437        1.39410713481320     
   2.31846277923536        5.62623028637986        1.44498204555487     
   6.27137773859844        5.59575966379713        1.39871139759475     
   2.62279405463293        1.33353713564477        3.31102095221161     
   2.29239015444741        7.55926256051991        5.70766922388882     
  0.495487015462234        1.94842839341516        5.02854350799970     
   5.88494003986528        1.88464231829816        3.43191622423188     
   6.50083030317154        7.64495981155653        5.13769723946316     
   4.34112840631723        1.44335997662521        5.85713292435641     
   1.99967077799340        5.74629813751470        3.48885409863081     
   2.64531060327143        3.57705094029345        5.02877709531690     
  0.337208742912442        5.41168114676539        5.65132959476077     
   6.46599723310515        5.23062486876174        3.30857167986207     
   6.02939559961898        3.73050096239491        5.70552437507668     
   4.31744540128298        5.93034678643936        5.15195233946238     
   2.02813092108286        2.05186395964122        7.37616651343764     
   1.95132027180519        7.55864773604463        1.21394175010234     
  0.381506272421624        1.88324115380650        1.86085178171454     
   6.58403319928803        1.45405041403473        7.36069003940124     
   6.23552572292738        7.50546193831074        1.66757369423913     
   4.20968087198308        1.59159182163675        1.04236398956773     
   2.58829461215897        5.41256622488033        7.36783477322476     
   2.42385493605423        3.63699177646426        1.64235460553144     
  0.402602134755847        5.56304989145895        1.04126870248268     
   6.11158702575226        5.98956711806242        7.36459440401038     
   6.05888967076322        3.68267986401091        1.02962554111831     
   4.32403903473412        5.75914464201199        1.71685455071424     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.172796355801     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.643445790308432      -8.693289316424926E-003 -0.365037937616732     
  9.049058534049169E-002 -0.686867573489744      -9.800865690171372E-002
 -0.491937684864698      -0.697416531952886      -0.311904632817966     
 -0.881848967384144      -0.319525014452192       0.410182195286376     
 -0.290256293175899       0.186536715514579       0.162749295840325     
  0.468699436407297      -0.179801713403924      -0.382722301838680     
  0.410937629728225      -0.491563842256026       0.492348835005268     
 -0.625037115219416       0.505817764148694      -0.161511454084399     
  0.333747468041545       0.147844588916877       0.151218097930451     
  9.556713304823776E-002 -0.293835306130647      -0.313176994224835     
  0.574159814906270       0.360491084214974       0.226302269938820     
 -0.355077319642810       0.151787951604538      -0.281956038283692     
 -0.931669024168747       0.334531781152466      -0.158638371295789     
  0.398651323395019       0.235204151687652       0.209762501862006     
  0.162376200504774      -0.256863804650475      -0.193485456479514     
 -9.104360134873646E-002  0.678629621148963      -0.220212045756214     
  0.233081410056040      -9.408374293777792E-002  0.530503849199333     
 -0.683353664415217       0.435843499764536      -0.354705495188626     
 -0.718709901765960      -0.337889694675133       0.176613577158321     
 -0.215995008065939       0.215155882487901       0.141062605251173     
  0.401443373348707      -0.187948781203507      -0.478253820626520     
 -0.508885010045950       6.164644429498996E-002 -0.410041101572581     
  0.173133246601158       0.610729825200446      -0.401039006624814     
  0.175771015785730       0.594457134197689       0.191324440205442     
  0.807831297144073       5.464370882360474E-002 -0.138757900364414     
  7.701886638119317E-002  0.118611821008021       0.432099499559130     
 -1.091608434184291E-002 -0.712404722995477      -0.106526427476330     
  0.286763508278530      -0.367623887494191      -0.199362517412414     
 -0.177694983701385      -0.381848383493051       0.337630441583561     
   1.14339615086929       0.717810831584892      -0.168699888129342     
  2.739166654828182E-002 -0.289027401582937      -0.317980802969396     
  0.388259692109799       0.194928641434921       7.461516944842814E-002
  0.648978962832470       0.855779116771553       0.406105889715144     
  0.337238159657640      -0.407540105334727       0.180329600767848     
  0.380537440382185      -0.324140464571966      -0.348974445490286     
  0.500257110977666       0.427134745068056       0.421413862184902     
 -0.570599763235786      -0.693297841014768       0.245245248135241     
 -0.383325322976169      -5.790416538297123E-002  0.465101808621409     
  0.123377379540199      -0.137488859237135       0.166995392946812     
 -0.678100051965884       4.406351650152435E-002 -2.056849867620375E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.5167533430103        14.4603971677999       -5.47832482698585     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.72555375903462        1.61205108256956       -2.85958217547763     
**************************************************
     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
--------------------------------------------------
  1.846022914261001E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95481252466452       8.032342869940760E-002  0.117216563315938     
  3.862299562756992E-002   7.91371249619198      -1.718112615104580E-002
 -1.573616346204332E-002 -1.616558507817946E-002   7.74522802515618     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.650705755153838        7.83889311164987        3.35683850360945     
   4.65957492207504        7.88891195901847        3.26898201193085     
  0.727547693139215        3.79454121204668        3.35863907225856     
  0.453329794494066        7.36885771525717        7.30461786262621     
   4.66381546610027        3.90075698448511        3.43235463417959     
   4.35351219125782        7.62773883243441        7.11900589417813     
  0.344902283184335        3.54455402521908        7.14978172718023     
   4.42661744940062        3.69297624334337        7.30778551599498     
   2.54651825012871        1.77392143339299        5.29302162897755     
   6.46760483941711        1.69397545069206        5.33650973646103     
   2.49482131169232        5.76976366734782        5.26419939768711     
   6.55591426696914        5.66747797301429        5.30092388209475     
   2.52780638226128        1.76988486090095        1.33397447760960     
   6.54305627943428        1.81822635635692        1.38206584639295     
   2.50684572082862        5.68793539651444        1.43265700529387     
   6.44315074968544        5.65672267116279        1.39277956115243     
   2.77160837799801        1.40057062859117        3.47598535971164     
   2.21960093372699        7.84201971822613        5.61080739404736     
  0.552562338536516        2.25050152137247        4.94506694891425     
   6.11396125068654        1.94594942357607        3.43394758389379     
   6.76001754454060        7.64591157711908        5.09459980944345     
   4.39579982758722        1.48081132152898        5.56670722111533     
   2.12736009716530        6.04736264327608        3.35744326949238     
   2.79894238507414        3.67397007160049        4.80739784001517     
  0.444029547608414        5.39495704426028        5.49689087327413     
   6.74112578588482        5.34771024020763        3.36194262821053     
   6.17568440113356        3.68048058047261        5.62777881576948     
   4.69185714337316        5.96899465552857        5.05994086388481     
   2.27136267176105        2.05862237841505        7.13713082704939     
   2.35149535086523        7.57447202854255        1.23625519572446     
  0.655681584670638        2.00312679907228        1.71546885028925     
   6.78917734780994        1.43046846005421        7.23594955118636     
   6.91670613499331        7.61835612640184        1.66943147718315     
   4.47426154144685        1.55781075357620        1.16480987344978     
   2.74600516808994        5.43410930554136        7.18728541994040     
   2.79413968333407        3.83992705723257        1.71072488791547     
  0.481464634307028        5.44353143634665        1.07958719558506     
   6.25656501160513        6.06422441879275        7.24401249309876     
   6.31326508587162        3.81154808830789        1.11963289764394     
   4.52791737923090        5.92339899473430        1.77751421256916     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.901270646624     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.869511950703862E-002  0.216539102571540      -0.346749187055763     
  0.237920620283534      -0.664095989838533       0.201608044963070     
  0.184384408832762       0.836474136514257      -0.924075174212296     
 -0.322769465139641       0.235289103494277      -0.297519442675796     
 -7.289243278471384E-002 -3.518724869190732E-002 -0.229125951697933     
  0.237140059184550      -0.311712137147713       0.457745371368639     
  0.300759331127420       0.147010738393880      -0.180678741718027     
 -0.516870995101788      -0.212229529458828      -0.477270213280679     
 -0.805809868432852       0.577029100860424      -0.387994663304267     
  0.205361992826620       0.382614782811678       0.219093260312531     
  0.286535010094661      -0.436159411252606      -0.233956478325177     
 -0.818046985806726       0.617450483059631      -3.622901185216526E-002
  0.205399450541796      -0.109619857719819       0.906058408932022     
 -0.140459231723560      -0.909996551477384       0.990407175206269     
  4.759466623347352E-002  0.262532869975860       0.160065519333477     
   1.18133745357856        1.72843665128335        1.01384686951144     
 -0.204426448393973      -0.205029734748143      -0.996148945790140     
  2.741967232547352E-002  -1.08023880074504       4.520749421156397E-002
  0.108479118478365       -1.54034088717193       0.788959545699268     
  0.254939820602201      -0.102799814635189      -0.414745049228490     
  0.264092466085006       0.882155267570047      -0.394071528672480     
  0.568958597318311       5.998399645703475E-003  0.263019899666716     
  0.326714841373398      -0.473518541448812      -9.859371329610347E-002
  0.108256180622086       0.523398770257006        1.02259690878197     
  0.616366273264751      -0.172646908121262       0.390512406410305     
 -4.693551035301943E-002 -0.139749957529556       0.100739091317700     
  1.503984996665012E-003  1.929049502759541E-002  0.260783642190352     
  -1.34755984611539       0.131085117582425      -0.242470107477256     
  6.165911272607113E-002  0.638632346080907       0.381447252003170     
 -7.685076439477166E-002  0.808400375795241      -0.762393294006560     
 -0.753683213852430      -0.240774769990220      -0.487919064508139     
  0.226960559150153       0.347430264669646      -0.210497039831033     
 -0.664149179201648       0.547872062315115       0.478074418345738     
  2.528700270756975E-002 -6.531687998991353E-002 -0.371969328718719     
  0.375791258017121       0.217653834228248       0.306841959435313     
  0.153625291439593      -0.650911389983969      -2.297136865082377E-002
  0.190706479251208      -0.527717174284467      -0.375313213686411     
 -0.308807537950176      -0.361732113253888       0.220927747281254     
 -0.387930598884887      -0.918739853693650      -0.264365615682792     
  0.303476221954290       2.655754375495815E-002 -0.442339416149255     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.5273703370861        20.6602531614433        27.0526442550926     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.02135845430045       -2.68225958704276       -12.2254493191425     
**************************************************
     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
--------------------------------------------------
  1.846022914261001E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95956770772414       7.904982954715334E-002  0.121096815929510     
  3.862933272766500E-002   7.91371855459240      -2.030129123448831E-002
 -1.575023468535574E-002 -1.618004028882159E-002   7.75215378144915     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.652159767240358        7.84309969169984        3.36648567187673     
   4.66766472411579        7.87719628800596        3.27371601716502     
  0.726487952625301        3.79323732171450        3.35504010444497     
  0.454732896096827        7.36941024748798        7.30870196124967     
   4.66209267932778        3.89794910563444        3.42966080896470     
   4.35672676268842        7.62563323551266        7.13301692361424     
  0.349136908929298        3.54340134833097        7.14963686971231     
   4.42303388032065        3.68724969891783        7.32477235736458     
   2.55297235641620        1.76795453774259        5.27011098044683     
   6.46903348229705        1.69937324640211        5.36605452381187     
   2.50760993758774        5.76087159505267        5.25550194809711     
   6.56809457962194        5.66938523478072        5.30891944211607     
   2.55127371395826        1.77506292306971        1.33416999013534     
   6.53405677232162        1.82074020519714        1.39135504135780     
   2.52606535709058        5.69450512573958        1.43873094118482     
   6.45479933906393        5.66385644920713        1.39570133101312     
   2.76213757892808        1.37285348092164        3.47981056615054     
   2.21043536665695        7.85166479056054        5.62084236605135     
  0.561346669085013        2.24835974187500        4.93576961634429     
   6.11557683739236        1.92764209251151        3.43033379177320     
   6.76456630376631        7.65841026869588        5.08532803363565     
   4.41083004970504        1.47215830582597        5.56299694107502     
   2.13607946224926        6.05520659525874        3.33826106418387     
   2.80254212428063        3.69249375100951        4.80277667098334     
  0.428061796566465        5.40917396499340        5.50482510679359     
   6.73578469940466        5.33562500961813        3.36192402017956     
   6.18959396641107        3.69853356928113        5.63288668260657     
   4.68327521719948        5.96081898136966        5.05577320769082     
   2.25924262797881        2.07873681783710        7.13127477079187     
   2.37067722498577        7.59620583704426        1.21895743241300     
  0.644912843386018        2.03426174324605        1.72512635077714     
   6.77950689152546        1.43508250100071        7.24363982271163     
   6.93383327488003        7.61558506040668        1.69214355740755     
   4.45934077406282        1.57184929143342        1.18316654538447     
   2.73632270702903        5.43808044720268        7.19205248239521     
   2.81651119479019        3.82487048461354        1.71188991115256     
  0.482557103209949        5.43475152203651        1.13498361958471     
   6.25827151137131        6.05380182735756        7.26381057847968     
   6.33599978248266        3.82202936588135        1.12060771519098     
   4.52045024603442        5.93134087097361        1.75775082988568     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.933138263186     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.144374223656090       0.276801333424228      -0.438142486737626     
  0.319914873520550      -0.637474476680412       0.267224389605852     
  0.117149386185204       0.948154541111135       -1.02954269413650     
 -0.241609902734878       0.163198627946241      -0.170717419416668     
  0.140323155162799      -4.769618963542765E-002 -0.176315730378872     
  0.148627590697509      -0.346749773315056       0.331072219503585     
  0.300603447363569       0.184759958265712      -3.666284881173005E-002
 -0.439568954676368      -7.723513340172766E-002 -0.541405849374301     
 -0.839326499396625       0.745097633927983       0.192239858088228     
  0.169207464688970       0.410033399042763      -0.320303547301114     
  0.234084737464352      -0.320847192568864      -0.196063538232386     
  -1.21434652775648       0.633990082443419      -0.163580123012242     
 -0.513587901437490      -5.220081727211978E-002  0.897612638383734     
  8.145192421395193E-002 -0.824288941859621        1.01590003126296     
 -0.187201114328309       0.212822781492941       5.572539717892596E-002
   1.20642610858428        1.57332625806706        1.15943042458724     
 -0.105338888557054      -0.124547474956361       -1.07517729250107     
  6.717237774819212E-002  -1.17508326845876       3.898210703395830E-002
  3.033233895342322E-002  -1.57163861146804       0.882177583296237     
  0.205583159426053       2.626565711313713E-002 -0.214312851111631     
  0.223195875339065       0.698824519193602      -0.214675117951535     
  0.369199513096359       4.829923591596937E-002  0.310519576704888     
  0.383966304226867      -0.480187991858155       0.111892991333682     
  8.424856045436246E-002  0.287109421444066       0.983498097015845     
  0.949478281065821      -0.160268471784571       0.375262912682507     
 -0.129171450783924      -6.481506069704125E-002  0.176948172798807     
 -4.331558476473037E-002 -0.189818309853786       0.317185577067178     
  -1.16087084467211       0.218497110304413      -0.160826770595218     
  0.243989105925513       0.561831777400978       0.306472740104300     
 -0.117844496699171       0.645954380322816      -0.769408795810680     
 -0.467546164819013      -0.436168566368566      -0.630885257556576     
  0.245184685797456       0.268327002331359       3.519632029807169E-003
 -0.751394201371858       0.546498869013487       0.275829220522061     
  0.391808725580000      -0.117973779910389      -0.508752404738496     
  0.376512849387318       0.176489499564046       0.355173229436462     
  0.145678155892561      -0.445689202259689      -6.521984407092787E-002
  0.360965759632402      -0.378859149023786      -0.716531877698976     
 -0.276377480843504      -0.186039902171591       9.718610972594736E-002
 -0.586716868272848       -1.01495717190747      -0.314352530904581     
  0.421386202931922       1.120253698937196E-002 -0.408767252452890     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.0266712565119        16.9357855351943        23.7783057333125     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.67826613011490       -2.42574940889782       -12.7058394708743     
**************************************************
     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
--------------------------------------------------
  1.846022914261001E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98875140636386      -3.268122474949160E-002  5.331892794548272E-002
  3.871977740361607E-002   7.90010511927450      -9.787829208728548E-002
 -1.591216230743117E-002 -1.634638672536595E-002   7.83185340812282     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.718383322370818       2.282115633856966E-002   3.40393721712436     
   4.84400867408129        7.66301411097299        3.39009736962573     
  0.714607723084855        3.88891986756111        3.23905939701484     
  0.477536642971659        7.54489607394857        7.07482722656036     
   4.64519326855901        3.78657584411698        3.26985725756489     
   4.43264735044680        7.51258535371651        7.22515109003353     
  0.393619321583369        3.57266518617381        7.21013467337452     
   4.47962680287470        3.43665168100926        7.28541776945264     
   2.56758378941498        1.77233127223501        5.35423770012854     
   6.64201829107166        1.78952097656000        5.35918295509080     
   2.58860395735163        5.62588999642946        5.19876279607610     
   6.58089879926218        5.58276033234872        5.30335554109315     
   2.66129303682700        1.61972501468417        1.47921782760477     
   6.62298565491705        1.67322391789972        1.43901387377198     
   2.53268165301747        5.62583689344211        1.31524990887274     
   6.55405473639010        5.68162295308014        1.32157775372891     
   2.93023941410561        1.25043555840450        3.57620950888909     
   2.27515544629389        7.66545335849597        5.50646762773113     
  0.647633347039254        2.14223440331589        4.86244052022094     
   6.19740068057912        1.89510856549509        3.47773846335255     
   6.98598082361316        7.71581385667860        5.05035359140397     
   4.40828306922937        1.38032308201556        5.81779964791677     
   2.12566257772911        5.82800019922562        3.29618021489042     
   2.94654682763612        3.66986113444512        5.02929729406975     
  0.598124095209777        5.46303870258756        5.67267180026239     
   6.78104529171540        5.19118551938789        3.25068211222928     
   6.35845584035208        3.58012355178510        5.59990942372577     
   4.65789992584388        5.85566301563194        4.87709989958751     
   2.23742015587873        1.96477907597170        7.24687019524275     
   2.40194010945856        7.55928102994510        1.06875625580647     
  0.682143811528277        1.94802661165148        1.72853156161114     
   6.87669159475239        1.44552575310937        7.24884679596275     
   6.83653863181332        7.58429620448087        1.58589888201104     
   4.54481821537842        1.64289977036114        1.15891629749381     
   2.90890813117904        5.39433040583833        7.21043592609231     
   2.87910395329025        3.73235918952438        1.67822864915819     
  0.487753974982851        5.38785313781821       0.935139483540657     
   6.18371897741418        5.96052509052978        7.31815889007267     
   6.46406341292017        3.67301261798193        1.01977072030596     
   4.58298859088706        5.88559048579263        1.82705844659858     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.159223233219     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.275006573461876E-002 -0.394875980231773      -0.198372627718239     
  3.817119065694233E-002  0.396813242563341      -0.167123696304204     
 -0.278611757522602      -0.373258744476483      -0.177144399853714     
  0.293987227283535      -0.484593863978033       0.775000380702864     
  0.553521743644175       0.116611313980914       0.196101369028032     
 -0.583668160233581      -0.138614657751840       0.375621188488255     
  0.483210344932673       0.121033293352717       0.182277018048664     
 -0.197077383926056       0.505505014765440      -2.958932060339200E-002
  8.810703096436424E-002 -0.791851591669505       0.177800948311836     
 -0.432279270385865       -1.75615306043393      -0.525457056293364     
 -3.249210414471771E-002  0.426751648859612       0.977093346451092     
  0.344891549111712       0.440599908888538      -6.242233096685990E-002
 -0.882891916476318       0.885318319223744      -0.315334324338093     
 -8.876269333537057E-002  0.427666370372085       3.636908120242275E-002
  0.446759389663060       0.359875561523145      -3.495399112540903E-002
  0.204676688532194      -0.920085001359111       0.709076945894742     
 -0.152302969174329       0.447742195690542       -1.12045264836287     
  3.162442114046337E-002 -0.289915027595123       7.578975409520761E-003
  0.586719929882423      -0.505624943538323       0.584423802872329     
  2.022102547796691E-002 -6.167082319515689E-002 -0.438792458979781     
 -0.295602783564105      -0.250822643120169      -0.396079923847606     
  0.564665117140618       0.418228926638955      -0.312305061077221     
  6.542881559111477E-002  0.379742621673314      -0.168191472137456     
 -0.147491841396029      -0.129979348938848      -7.087196331664984E-002
 -0.598696148013154      -0.343055238605110      -0.607291351228559     
  9.735752195534489E-002  0.566725883321847      -3.305327066667863E-002
 -0.370437964062152       0.976262904457794       0.455322329433479     
 -0.416652575762490       0.121208706981275       0.570011641399401     
 -0.162479279094787       0.331046977060121      -0.251535546210295     
 -6.208709206024512E-002  0.155815330528415      -0.111009181018340     
 -0.100118494838172      -0.322947665393685       0.169011958677632     
  0.185930484324995       0.162085519573156       0.250103774495831     
  1.291540187144751E-002  0.333576070528883       0.437107070586035     
  0.410085738927354      -0.789755010199884      -7.182422330311698E-002
  0.462836080898941       1.163931461316764E-002  0.110009600886497     
 -0.466685967835759      -0.321800252866712      -0.221237060514451     
  0.379374116359129       0.554709141304141       0.318481781527409     
  0.187551290905312      -8.883638014634178E-002 -0.442969453617247     
 -0.639457922035165      -0.103395589523898       0.144015100380202     
  0.396525871392723      -8.124941152282060E-002 -0.727554528062342     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.62174163115076        7.88848725141102       0.476303191058258     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.31064961802804        9.01117648769856       -6.91093846666590     
**************************************************
     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
--------------------------------------------------
  1.846022914261001E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93993244118053       3.768572787475481E-002 -0.115299219366185     
  3.819693185006435E-002   7.88374716997490       0.121301499226354     
 -1.590117504478839E-002 -1.633509963320733E-002   7.82644555541811     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.838157508600171        7.68699676427474        3.32270816294438     
   4.79874494407336        7.80428536426529        3.35472364600681     
  0.692397229027242        3.75426893823554        3.50072737633918     
  0.486325453048896        7.46469094367796        7.34394388608266     
   4.63012065392355        3.86245848122048        3.37010301225389     
   4.42367436556698        7.38978899652667        7.39241153699191     
  0.436550980738343        3.65532763704822        7.34693159871672     
   4.47000597060326        3.51236250309237        7.14407822872283     
   2.52970556890882        1.70339374145140        5.24071261510224     
   6.60419917604121        1.76790578683116        5.20731310363392     
   2.58773423828787        5.69450943652816        5.32125054944007     
   6.56003438223824        5.68560934951571        5.32234056698336     
   2.53361647995840        1.82648227787018        1.34957561685779     
   6.51119161785610        1.79535409694664        1.24883107183653     
   2.59471974270549        5.62764817373151        1.48180859228336     
   6.62027587801580        5.71701285331534        1.43609609202565     
   2.76029944428458        1.25460667044063        3.37516891810133     
   2.43005344004143        7.60282161032199        5.69808597898795     
  0.600000469646716        2.00350050636383        5.00283874117874     
   6.11030144554945        1.91829148408077        3.23702385489216     
   6.99966554227909        7.56862222149808        4.98691401827621     
   4.60760060152114        1.36539242250015        5.55429107622593     
   2.49038774492592        5.91416837458299        3.48077978293096     
   2.93019896986109        3.61172951326605        4.92764138464186     
  0.538810317647081        5.39996963106070        5.53598583089298     
   6.72074141030925        5.14185149822805        3.30485336000662     
   6.37118351994899        3.63788864808987        5.59011197310580     
   4.59663707501699        5.78151643547570        5.26157400122246     
   2.33801952186566        2.15354447979046        7.07330904063572     
   2.33750580500920        7.72537339896149        1.05623876261531     
  0.599878420516744        1.97829312783549        1.56093723654224     
   6.86061527978728        1.48270710943681        7.10704914108359     
   6.82944099731260        7.59677696937102        1.67745238518036     
   4.46074499931659        1.51011901850555        1.02211354133549     
   2.81968400161991        5.36486861420285        7.34851232292590     
   2.88722489552190        3.72511822470528        1.84319109680772     
  0.527124315709486        5.39985921022921        1.38563181300720     
   6.38863696051413        6.05616280911788        7.37583498993125     
   6.28364352910426        3.84410149433903       0.908672492926545     
   4.73231963746318        6.14786741689001        1.68846298078219     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.841127222324     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.479183262372734       0.307185060312203       0.445594773014918     
 -0.133767326468087      -5.998073385238933E-002  0.725653998668023     
  0.412889004350160       0.252339256138238      -0.822828042640488     
  0.130786351413554       0.437059838104318      -0.286376139784993     
  0.624110916225625      -6.498117463812576E-002 -0.155793624392414     
 -0.291414043595104        1.13643103272194      -0.445565796191996     
 -0.152627788014804      -0.368431170076511      -3.042755162313335E-002
 -0.212177053813857      -0.244528123908913      -7.555153383402675E-002
   1.25595031008558      -0.524195932597609       0.431830132864838     
 -0.939001434536183       -1.30335694667921       3.069148918250571E-002
  0.418989165010076      -0.609376898464946        1.31320962254804     
 -0.205731298365752      -0.206160151675159      -0.180008665664137     
  0.547549392669285      -0.884285744197813      -0.366059450899549     
 -7.561015012717633E-002 -0.155451021709913       2.949068677258932E-002
  0.353707567118394       0.655130127721261      -0.165506782888208     
  -1.10851363497610      -0.435893189508740      -0.180461246080889     
 -0.159864871196662       0.244528201411137      -0.174451284392711     
 -0.708577093191028       0.285029350558895       0.134974228128443     
 -9.723575601462807E-002 -0.456302592803505       5.185879637617593E-003
  0.607754743820686       0.446042799462705       0.449262581200799     
 -0.396342925416583       0.856964849110999      -0.297217087693958     
 -0.116096935570363       0.440090155843537      -0.181725697441660     
 -0.504486182353715       0.253426555565328       -1.13217296743792     
 -0.725064412870347       0.315218276413579       0.292144424529753     
  0.989189538672965      -0.425727694640939       0.383426245172788     
 -0.169790164094339       0.657402562465259      -0.304211909735442     
 -3.922687856826802E-002  0.546243755813944      -0.100821585161660     
  0.388281888760025       0.354466112236353      -0.397512054262521     
 -0.269906827714415       0.235959098686033       0.683970272804848     
 -0.238360985965701      -0.764618292725617       0.615901452125216     
 -0.125349294472305       0.389566574794880       0.582132747746221     
  0.340619545097924       3.452930469971055E-002  0.118694318181049     
  0.705624763701161       0.657167572390962       0.445810700734832     
  0.530315248055120       0.112344321557396       1.151719380679924E-002
 -0.251292353516375      -0.238356712444013      -0.356221619378770     
 -0.609234310191549      -0.213445990672037      -0.661099032659314     
  0.806235111695985       6.411595404716831E-002 -0.320827467532390     
  0.560558781990131      -0.125225469829164      -0.407451333524941     
  2.184241806522947E-002 -0.625205528614692       0.301048161445707     
 -0.707381335201127      -0.952543241274527       4.461850789972897E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.4345908619442        14.8960920081705        8.11139770916478     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.576087899586474       -11.5032540386327        13.3875528562607     
**************************************************
     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
--------------------------------------------------
  1.846022914261001E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97007858024221       4.812474318604586E-002  0.114916969561425     
  3.836197096660220E-002   7.92383453446735       0.136355293277092     
 -1.591816546157846E-002 -1.635255369915911E-002   7.83480811811191     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.616053438677059        7.71476923351312        3.51902924070326     
   4.77547983909279        7.82082506913634        3.46804064272777     
  0.750677734644940        3.68508865567768        3.37960413969837     
  0.570913755064457        7.51868711936370        7.38870515352518     
   4.71437977344706        3.95926534361258        3.53409853603917     
   4.43850599012934        7.66248656943202        7.30421531723872     
  0.454319888772741        3.52909218297235        7.36684709343580     
   4.42650378915517        3.46162057228018        7.41440075573898     
   2.60956896258217        1.65739210288202        5.33003791481319     
   6.58136827675787        1.85917238784149        5.42690057197706     
   2.53297051483245        5.68122333865768        5.39744512756291     
   6.49959757357126        5.75756587384159        5.45973012882277     
   2.60958317374463        1.68420583404412        1.52733199995819     
   6.53326417992559        1.69295774673503        1.52273357738191     
   2.66385816237691        5.67851879058603        1.50161793567781     
   6.62432295808051        5.66519410775864        1.46112192871980     
   2.83893606138004        1.39325815166371        3.51050459283975     
   2.46771747587801        7.60488393766579        5.75184958320319     
  0.611159882191231        1.82819166383947        5.01045981846930     
   6.30102729332201        1.95724999695680        3.40567262224413     
   6.84008565372192        7.70755273203306        5.19633815441436     
   4.56978145464133        1.53456728395141        5.60612517065988     
   2.04795883496590        5.79413124670728        3.52777596370912     
   2.82968972698127        3.72129810473879        5.10895206167261     
  0.684936170100099        5.49637760481473        5.80769342265332     
   7.00264937555775        5.26693044343565        3.52045349504067     
   6.31106675594996        3.85526496303083        5.82163753895573     
   4.60566076349994        5.79209158081948        4.89983574949863     
   2.30790186874991        1.96423113551514        7.28346777956283     
   2.29438533974061        7.57769461513098        1.29816663988460     
  0.707800609479699        1.88656287016136        1.70519802296243     
   7.01130436741829        1.46930511807050        7.42124168279849     
   6.93735365236953        7.58498464367371        1.91663671366414     
   4.54130768079485        1.41700078175425        1.20299869005774     
   3.08244370343578        5.37225339814258        7.25009172879501     
   2.87310121723081        3.69996928404057        1.85460489256602     
  0.548785314700876        5.40323448879387       0.981555979852011     
   6.16861692758660        6.05140147952844        7.38150733229028     
   6.39795671042824        3.71854280400251        1.18033646903441     
   4.73134817958809        6.04200735968571        1.95275404730935     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.020590503707     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.531773257586649       5.919353677149734E-002 -0.381103892053708     
  0.205044813717585      -6.859825768838596E-002  0.304932342556705     
  0.391483927127948       7.254088362130744E-002  0.244219539392199     
 -0.215610848152728      -0.284770673595700       0.149825497729635     
  1.029911635713880E-002 -0.681466193804453      -0.527850257953118     
  8.710717539201938E-003 -0.992014191404018       0.899876687096502     
  3.254386504095082E-002  0.132893655289352      -0.545598726281982     
  0.184225101866297       0.720556872159133      -0.317758548315457     
 -0.726637572480126        1.05200622719536       0.375504077467057     
  0.287827057374178      -0.763551711838611      -0.203800532528475     
  0.626590465083662       -1.12469857502576       7.263860062491614E-002
   1.24842706727290      -0.395899571301818       0.344970122702247     
 -0.490904815691436      -0.148604548981935      -0.259992604407790     
   1.13376472305960       0.209169980334005      -0.547622148053677     
 -0.311536150781542      -0.159032530632465       9.834544223418250E-002
 -0.169919261393174       0.341649669500125       0.566413705663435     
  8.548679486123692E-002 -0.364181558262469      -0.824352834002792     
  5.731018998422144E-002  4.965628415690855E-002  3.955665951794537E-003
  0.254707575425637       0.348947913649617       0.217994073468975     
 -0.262542010456856       0.297195566001547       0.124933598108934     
 -0.829145735622080      -0.675575820041879       0.252836441956805     
  0.121955619724018       0.151322660305797       0.412208655652029     
  0.539013906842568       0.376531143701980      -0.177746645054524     
 -0.238587162402823      -0.390274454487282       2.377104016925545E-002
 -0.530362524507884       5.224045485720881E-002  4.919605670793779E-002
 -0.634840293434696       0.481690620718297       0.129665229334819     
  0.136171820362754      -0.872688081562604      -0.174021176589363     
 -0.725144514155022        1.31599643654435       0.510355731991794     
  0.504897698828471      -0.109640125244590      -0.147765676053963     
  0.576897642057383       0.158065239135540      -0.161023567873468     
 -0.393553223747537       0.228074007525416       0.147817081608264     
 -0.838470711883820       0.311315130740597       7.148237763828154E-002
 -0.258355204967191       0.659380865399570      -0.163490920897561     
  1.899041502424537E-002 -0.107652531296745      -0.364000778633160     
 -0.111667322708627       0.497659058972195       0.517448536476832     
  0.194812972695811       0.273738630667317      -0.566433294154130     
  0.291572382493073      -1.584135365621349E-002  0.323588043260725     
  0.281407092181692       0.404655111606272      -5.893358064095926E-002
 -0.425767048480233      -0.286198228942003       4.537115670547199E-002
 -0.557075306125905      -0.733893030582201      -0.459575035560214     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.61409134239296       -3.09532121518461       -1.50371555510670     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.88572219467116       -7.51809289148427       -7.78183803834844     
**************************************************
     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
--------------------------------------------------
  1.850056934319438E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96900772529422       4.248118022348945E-002  0.129217064413832     
  3.836862207029380E-002   7.92378549429669       0.132946897762087     
 -1.591819609323625E-002 -1.635258516671691E-002   7.83482319479691     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.609071497556525        7.71804081771942        3.52189535553408     
   4.77008400801114        7.81577552264666        3.47209775974734     
  0.754715145659159        3.68318684502566        3.36843310393350     
  0.576228192008895        7.51953969292630        7.39041508993716     
   4.71232093567921        3.95826122461466        3.53471916957963     
   4.43611273092000        7.66236027214689        7.30331960144855     
  0.450909193385618        3.51528030513825        7.36310238809627     
   4.43032811183773        3.45721803323267        7.43368990629153     
   2.60350178211872        1.66592709447081        5.33549596773763     
   6.59022114845186        1.85655444408924        5.43913341755017     
   2.53284363969804        5.67625639877093        5.40490400632515     
   6.48454811798676        5.76862004590992        5.47334817689162     
   2.60069167373587        1.68601738186459        1.53877624297345     
   6.52912982141801        1.68222524043435        1.52762077047122     
   2.65740513609185        5.68044956162611        1.50239590130961     
   6.63591780393137        5.66335080358415        1.47462738277944     
   2.84459221841684        1.38995964588121        3.50395480812199     
   2.45886025793708        7.60043405506538        5.72248300905089     
  0.597245891613573        1.85177463520531        5.01486706454423     
   6.28846489310604        1.91499216330647        3.41391233278367     
   6.83601596102331        7.68749706454365        5.20865600218353     
   4.56930789849395        1.55111985965698        5.61674811333012     
   2.05993130930146        5.81320705975341        3.51815766328450     
   2.82187418683103        3.70670100193140        5.09004823136018     
  0.679625084688088        5.48101869151517        5.82294308417327     
   6.98258441864704        5.23113206231641        3.53609076009922     
   6.33053390321538        3.83768738079072        5.81181661316756     
   4.63067089592738        5.80040228166225        4.87836401593560     
   2.32460305266279        1.96588887994262        7.25137540194360     
   2.32204331366980        7.58640159627972        1.30913962860849     
  0.727232259645094        1.87692332628682        1.71428478918346     
   6.98812629848474        1.44754742122585        7.43440067780936     
   6.93138522517028        7.56967500339721        1.91930157403655     
   4.49899910566083        1.42946441772921        1.22452408302614     
   3.08935548102382        5.37357455992107        7.26913856515854     
   2.84644512255612        3.69385409708665        1.82730212046836     
  0.522043466693569        5.39285103791127       0.990489878951550     
   6.14833302156265        6.02526443877597        7.41516435442403     
   6.40074255478559        3.72639021407626        1.21120967609287     
   4.73438127978004        6.03817465409199        1.96497023648761     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.976255533038     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.627283296448550       7.560612103938144E-002 -0.407975236277897     
  9.331496295498250E-002  1.039799319071478E-002  0.234721969314607     
  0.322658209127744       0.185836433223104       0.326228645320282     
 -0.206089745312737      -0.355945059181906       0.163062287645156     
  0.104696745917603      -0.797565296837180      -0.573652134757195     
 -4.734932181243550E-003 -0.889938519993062       0.967575282581020     
  1.988485631260662E-002  0.241496912288749      -0.564752335619854     
  0.250375339657815       0.718189082523547      -0.369645374027895     
 -0.529473439532355       0.958014195867439       2.443443841604287E-002
  1.239887964455799E-002 -0.723309532538393      -0.296558151500110     
  0.514128991323855       -1.11498227843347      -7.580408029402617E-002
   1.46538005641545      -0.865397366778661       0.401813892338917     
 -0.294245227736593      -0.215286508754778      -0.304899543726652     
  0.925603456936276       0.214780883737204      -0.385356037042991     
 -0.169513835715916      -0.179767816554345       0.132405825894010     
 -0.610303121986923       0.265100658408051       0.693444187067328     
 -4.989407474578263E-002 -0.281183826119502      -0.540607751038480     
  6.663168487869954E-002  0.136856661036310       0.201277421803088     
  0.307387834333442       0.200452397848071       0.216230142684645     
 -0.177020279938975       0.379561023153925       0.122051417542036     
 -0.751847605307830      -0.480811776479509       0.337584858254550     
  0.191166753470367       3.140359133028315E-002  0.450102335379359     
  0.438801250237401       0.213808583319580      -0.128591423873299     
 -0.212548131821176      -0.169980515554704       9.779585991777343E-002
 -0.482402467137224       0.166761826373677       1.244711851155797E-002
 -0.474101617400208       0.642450712758785      -8.169853103498512E-002
 -1.201505743304328E-002 -0.727973010930490      -2.815084970555960E-003
 -0.978105699046766        1.20790384238139       0.758290569850791     
  0.287519752051890      -0.144236564473220       0.152047654366703     
  0.331741421396569       0.123424782749870      -0.354419925576736     
 -0.622417030132031       0.204159027094033       4.614268182160915E-002
 -0.698494501049229       0.318612088340140       5.442076508791966E-002
 -0.129719525029244       0.688195727974045      -0.152026558888702     
  0.390593168741878      -0.128843774207079      -0.528239531920584     
 -0.164203966016123       0.532582627969009       0.373080169501331     
  0.257212448620390       0.322294270497393      -0.460415828652212     
  0.569613126148858       9.093405823167185E-002  0.206938151440603     
  0.310142800134913       0.469755933276040      -0.167438437333679     
 -0.438670922376732      -0.506852582955059      -6.669814544250774E-002
 -0.464740263086818      -0.810803491840468      -0.510205291008305     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.25554434924575       -2.08572622764747       -1.41154378689003     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.99335863146039       -7.25452991174796       -9.03350597923423     
**************************************************
     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
--------------------------------------------------
  1.850056934319438E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96790878514186       3.776300175737898E-002  0.142688169687566     
  3.838156117014677E-002   7.92440755615653       0.128046764174419     
 -1.592084821732061E-002 -1.635530966418642E-002   7.83612855145686     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.602057829634367        7.72215582680049        3.52357908433388     
   4.76526867859430        7.81170849795925        3.47584336317479     
  0.759295771813998        3.68207118732799        3.35859636819097     
  0.581257534148880        7.51957345326134        7.39172170257899     
   4.71077420780621        3.95707841431444        3.53411065793787     
   4.43362212867664        7.66171013408793        7.30296925222373     
  0.447194865632122        3.50269316389599        7.35945561758156     
   4.43524812403232        3.45476678900234        7.45272291931198     
   2.59569703354480        1.67877394015816        5.34169351896241     
   6.59946414781348        1.85222491567264        5.44976603108821     
   2.53680387664063        5.66737127538913        5.41141184963362     
   6.47659528172270        5.77741582656238        5.48717887660556     
   2.58943441364158        1.68750310313461        1.54704887334750     
   6.52918299138387        1.67138291693139        1.52902005154788     
   2.64985023294496        5.68260037582872        1.50271460747615     
   6.64413692586508        5.66430911680543        1.48876746963640     
   2.85201212575364        1.38301794909255        3.49006439494003     
   2.45130380977302        7.59661785817190        5.69475298313938     
  0.587689920982215        1.87783957933084        5.02223862634399     
   6.27123178458936        1.87851086928324        3.42323255091412     
   6.82036876257647        7.66094203660302        5.22540945588945     
   4.57284086426617        1.56936772609285        5.63402623086800     
   2.07851076332811        5.83659447643477        3.50567622120740     
   2.80854827706418        3.69132063222098        5.07370017602952     
  0.664060851806627        5.46804344413163        5.84109989742675     
   6.95679395391547        5.20633737914494        3.55081552682008     
   6.35084570346529        3.80847881443733        5.80133398734901     
   4.64436698260116        5.82579142279879        4.86450476547747     
   2.34802602358022        1.96583511817955        7.22242771963990     
   2.35562694837464        7.59926860534779        1.31374490171128     
  0.736452565776432        1.87090423013442        1.72466589216339     
   6.95587189349098        1.43172795577218        7.44765711467635     
   6.92062769562834        7.56405206039943        1.91816956175589     
   4.45787772835213        1.43984955046534        1.23875150758466     
   3.09510617715806        5.38351515547823        7.29084597888970     
   2.82012563612891        3.69262357532502        1.79171729601487     
  0.503722045552257        5.38320403972973        1.00133791587273     
   6.13224443541514        6.00665319099491        7.44445233482320     
   6.39849143764255        3.72873403626305        1.24005128339296     
   4.73355960776836        6.02255074674772        1.97075005736491     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.959084219510     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.701813503547767       5.646037659920929E-002 -0.402950712691157     
 -3.640141691173210E-002  3.978586977073913E-002  0.120637704593739     
  0.210059566949042       0.366747505873345       0.378913291105533     
 -0.200276112351760      -0.442147367766663       0.147893707094758     
  0.180452265775379      -0.788750909611024      -0.562885927604283     
 -2.992358576438261E-002 -0.786772265911638       0.989634167879362     
  8.033393886553384E-003  0.378914135909292      -0.554723768430213     
  0.305230433135895       0.721288951357186      -0.389292365075111     
 -0.243156548029817       0.707918012980525      -0.393632181655363     
 -0.312788107124620      -0.708179764255655      -0.349833610267810     
  0.363798385660654      -0.943598317270417      -0.150308642338849     
   1.53615713379462       -1.35056284996980       0.458825167983422     
 -5.053055103104320E-002 -0.271437864927059      -0.348734713144115     
  0.667557661994944       0.258092434014988      -0.170303210938297     
 -3.709925790499511E-002 -0.148576192521202       0.121594549317335     
  -1.04472962345863       0.132465169501830       0.758719933076839     
 -0.227545980651285      -0.138351633059962      -0.223771664827540     
  1.882937177076451E-002  0.236263064187797       0.372189132273591     
  0.319553370396981       1.584019471552405E-002  0.186616700454567     
 -4.953965353970888E-002  0.434603149675605       6.963830406481640E-002
 -0.540197631186723      -0.119665990977937       0.324582095462114     
  0.194375307600227      -6.663689244953726E-002  0.405245884834015     
  0.274822169226645       2.513860396736621E-002 -0.141238494512813     
 -0.162163490866772       7.024990529392786E-002  0.124406427627580     
 -0.407197532037134       0.262286152831487      -5.327846597938773E-002
 -0.244122938134416       0.720699390245814      -0.236827345025824     
 -0.156688703369641      -0.420787778783508       0.142251608331489     
  -1.04577942646600       0.885760792303123       0.944645459661607     
 -6.102150667662890E-003 -0.126868081058854       0.538463991214530     
  5.505884347769217E-002  4.703129947388438E-003 -0.499972965811535     
 -0.822655874100252       0.154797006624640      -4.657225830546556E-002
 -0.471410657918034       0.268129494308072       1.855722365236226E-002
  1.861480439951407E-002  0.698557301941583      -0.107121792361226     
  0.787035479695317      -0.108367367747933      -0.633491360146083     
 -0.206447231448677       0.493376746955418       0.272195143852004     
  0.290354901194476       0.339507316158720      -0.299858881483062     
  0.817107523136544       0.180431856548440       0.103056958950675     
  0.360072423478599       0.458776991792790      -0.272228608862010     
 -0.409737021820112      -0.677882534537635      -0.156093303702978     
 -0.384483354347294      -0.799250954183253      -0.482202549886130     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.486725110705653       -3.00439039613106       -2.51042014251488     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.63020718907343       -7.50183009683337       -10.7435735681411     
**************************************************
     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
--------------------------------------------------
  1.850056934319438E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96675399807127       3.335868351232015E-002  0.155344335597907     
  3.839405956720193E-002   7.92478486672160       0.122774274325319     
 -1.592268646177912E-002 -1.635719807215802E-002   7.83703332233245     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.596196304405738        7.72633944844541        3.52432215772508     
   4.76012246898003        7.80742240232862        3.47838119686084     
  0.763973744653003        3.68195614576222        3.34915755830653     
  0.585470490305843        7.51870240546025        7.39309488045041     
   4.70986130370779        3.95516215671882        3.53202570479074     
   4.43123181166819        7.66003194210309        7.30304698174529     
  0.443291960136900        3.49096837189734        7.35429835420953     
   4.44089068107493        3.45324361338574        7.47019729764382     
   2.58717510779795        1.69523218007963        5.34746787222152     
   6.60767315381525        1.84596179648315        5.45716296262151     
   2.54360606267660        5.65539072861093        5.41645955167908     
   6.47616327181435        5.78043962921152        5.50267964701526     
   2.57809035052654        1.68753393773184        1.55365105736951     
   6.53252323547850        1.66118343194055        1.52757936825813     
   2.64276373154238        5.68507216107963        1.50216738754270     
   6.64660974355574        5.66520510417737        1.50330516843871     
   2.85889598243873        1.37376112308392        3.47149351307758     
   2.44535519257598        7.59372878506638        5.67254492638516     
  0.580621401922216        1.90191991724546        5.03059276921513     
   6.25369007674180        1.85099263782813        3.43304779093670     
   6.79367639989984        7.63026167406633        5.24673528573442     
   4.57951946181291        1.58533226551189        5.65758675749999     
   2.10024076268977        5.86112271273341        3.49334919757719     
   2.78901138307178        3.67548730820665        5.05664830901940     
  0.640961669982900        5.45856325771819        5.85932077331487     
   6.92614912911760        5.19202428409670        3.56322809335053     
   6.36754643598753        3.77093042081619        5.79129379035738     
   4.64580114656443        5.86401425660066        4.86116264766873     
   2.37316068766250        1.96538815327624        7.20319517948518     
   2.39052994446998        7.61452567652755        1.30963368479444     
  0.735247778058535        1.86710401109091        1.73513203074821     
   6.91655310356552        1.42181234505619        7.45910063639452     
   6.91024843375849        7.56615519625890        1.91471084088560     
   4.42855497780914        1.44828370289859        1.24605388526907     
   3.09774155508998        5.40145899704333        7.31299017430055     
   2.79826819117584        3.69501768689365        1.75099291520299     
  0.495496227401459        5.37462596526597        1.01313546014672     
   6.12087885443718        5.99746561313929        7.46864509816118     
   6.38972712352205        3.72476068622576        1.26448949240955     
   4.73233203874523        5.99447200988895        1.97122082372791     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.946396485982     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.744329949595292       1.056151195715895E-002 -0.359220727951031     
 -0.147537645978507       3.807984317970878E-002  4.246773625539210E-003
  7.152735331667574E-002  0.561591250456835       0.396363934989902     
 -0.199101322767932      -0.535785897538435       0.106925063795335     
  0.244921361170079      -0.689261431838408      -0.506223256273601     
 -5.999846579519916E-002 -0.685831717125948       0.959121999208379     
  7.083134601850317E-003  0.531478146276753      -0.515473900951027     
  0.326296551082291       0.712314992580594      -0.372381657782770     
  6.280393015705543E-002  0.342141000945513      -0.768494889307167     
 -0.654051072388664      -0.754415449416029      -0.360393216338503     
  0.212721365466446      -0.641218771103816      -0.169668619840417     
   1.41192170573390       -1.76596946124597       0.468476724221584     
  0.217317087039516      -0.288238089218418      -0.440297684866609     
  0.401336531391584       0.316176020216387       8.497456705590946E-002
  7.540357718659951E-002 -9.772813252882188E-002  6.618208058647460E-002
  -1.32788184196587      -7.749768031934512E-003  0.757107552258923     
 -0.404203439652998       2.422380007937244E-002  0.148888417988683     
 -7.448687233587196E-002  0.346188028252849       0.492902494619627     
  0.326148199239606      -0.164637722816161       0.148507110756336     
  8.391530761034204E-002  0.457286531291898       2.235360265233402E-002
 -0.225925854889276       0.364375955628568       0.218851894857113     
  0.135814208196166      -0.113944576940023       0.274122109617864     
  9.189294813069185E-002 -0.147817905630663      -0.168474501627036     
 -8.866640225490847E-002  0.298932288686487       0.131139679292764     
 -0.317102359074895       0.325988351440528      -0.132934653998360     
  2.141178612636704E-002  0.719172128245621      -0.335769744740700     
 -0.265642129356867      -1.494460898639256E-002  0.259704137729278     
 -0.950932211006683       0.405002741153242        1.07404739991879     
 -0.307541527582683      -7.140742727446335E-002  0.834118155917543     
 -0.213081951101151      -0.157513340877144      -0.574771022215973     
 -0.946574431662371       0.100166134296824      -0.115801415005665     
 -0.187860174484279       0.187402200164077      -6.376745561343473E-002
  0.142688704111571       0.656579632359302      -4.786726586886214E-002
   1.06105275518866      -5.863044394162779E-002 -0.667969272764348     
 -0.227300987691653       0.379555331324837       0.157912574115148     
  0.287622013112865       0.305910543813989      -9.107032705451541E-002
  0.917246742029428       0.244001124855689       3.301666166745115E-002
  0.430934785079847       0.364032965883930      -0.337197281810857     
 -0.333738593081996      -0.770154620831783      -0.220665955647004     
 -0.326985987938618      -0.703117974097136      -0.389643956847748     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.162841341937297       -4.08993690352002       -3.90654192915167     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.04802205804766       -8.31001710923837       -11.9978335611905     
**************************************************
     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
--------------------------------------------------
  1.850056934319438E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96620510836390       2.846189813027706E-002  0.166557674875240     
  3.840822919388617E-002   7.92516339263031       0.116678007484673     
 -1.592469478286467E-002 -1.635926119771473E-002   7.83802180367699     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.591822172836092        7.73077131424572        3.52291956765682     
   4.75393345908466        7.80338448279634        3.47872166366738     
  0.769479279326456        3.68269452619142        3.33906130292003     
  0.589814852627740        7.51670357681357        7.39328624667195     
   4.70931007727106        3.95193773523705        3.52824887132325     
   4.42961253703430        7.65730561582897        7.30368687975388     
  0.439404009182573        3.47966311941330        7.34754777343125     
   4.44768005397029        3.45223518708732        7.48592854600842     
   2.57927086747024        1.71262412280841        5.34872713057263     
   6.61333506565705        1.83669491678935        5.46081075467032     
   2.55247408015159        5.64097836170835        5.41912574685806     
   6.48306489504709        5.77380774700610        5.51824335933114     
   2.56805352113526        1.68569772238103        1.55845926143195     
   6.53913894879380        1.65211341064334        1.52475197561651     
   2.63599370868642        5.68762212319358        1.50079689116000     
   6.64295903404653        5.66491768137791        1.51812957595810     
   2.86309467884057        1.36630358466406        3.45125989386129     
   2.43924551125157        7.59122406980123        5.65649503903176     
  0.575731566774042        1.92330605767580        5.03861690394847     
   6.23883620316236        1.83398520590548        3.44295522828785     
   6.76161730618727        7.60600983269776        5.27040870155828     
   4.58994428848211        1.59927969674789        5.68467681586330     
   2.12191791390131        5.88366854705964        3.48014416136771     
   2.76354534219666        3.66281177809324        5.04101875642506     
  0.612504285380894        5.45593553702173        5.87667574061238     
   6.89441052684689        5.18773201536638        3.57444240133324     
   6.38356693390038        3.73049175478565        5.78446527184252     
   4.63752108300069        5.90475014664179        4.87222156137750     
   2.39456978014587        1.96368195298005        7.19215285759743     
   2.42334297016597        7.63188915404525        1.29626458669322     
  0.721705020107227        1.86308445067811        1.74692391363472     
   6.87551839131812        1.41484607019568        7.46532173570686     
   6.90141022055985        7.57282628460913        1.90939855018263     
   4.41673590651053        1.45550723203580        1.24471792779221     
   3.09594504048328        5.42464343791710        7.33420348591441     
   2.78122184321549        3.69919688711651        1.71131891786941     
  0.498149905571778        5.36921987473468        1.02504632154473     
   6.11697512057682        5.99570526103788        7.48370623194495     
   6.37500503803709        3.71419706378360        1.28211565188053     
   4.73003306390956        5.95498446344900        1.96521460618461     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.943304491200     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.725312649496384      -4.987350108228877E-002 -0.271643437718573     
 -0.197404754122540      -7.374354631200238E-003 -9.349094477312229E-002
 -8.613764399511381E-002  0.738052974386934       0.394253213883726     
 -0.213924908431023      -0.617198327285138       5.092887932337588E-002
  0.282376520211053      -0.568653549881166      -0.419156626620520     
 -7.153827033615094E-002 -0.586159180761124       0.857899012601936     
  1.890792596944691E-002  0.675963605994333      -0.451977468920727     
  0.312083649756147       0.703568242643848      -0.351706060867264     
  0.312236438770296      -7.215527566889371E-002 -0.934967816772532     
 -0.929763768195851      -0.864162053096692      -0.331305544329216     
  7.121275522247014E-002 -0.262057767956653      -0.133542817978389     
   1.17567695478048       -1.94690530180345       0.441181838754963     
  0.459268920647672      -0.254274684294125      -0.615273411469627     
  0.150992141937061       0.371933463159971       0.315420820000630     
  0.140539557267363      -3.630945388046941E-002 -2.727612717204495E-002
  -1.35401308200549      -0.136309064572392       0.657447139410624     
 -0.531247613828312       0.162754884014596       0.480215158392239     
 -0.171045553666229       0.446086089315681       0.540779416902866     
  0.299683109099358      -0.321892799497190       8.969704020500742E-002
  0.183082957465487       0.452216257717685      -1.835063684278384E-002
  0.109795663208410       0.773752003864171       4.612655307581048E-002
  3.452030846367415E-002 -0.127289098674643       8.115762632290474E-002
 -6.675434249566928E-002 -0.283172066990321      -0.206258616039580     
  1.628848317003564E-002  0.503495769226867       0.108368508494387     
 -0.233516154651545       0.337807341599770      -0.227610286869760     
  0.269123813301323       0.663783275196171      -0.348194242905493     
 -0.341288858590214       0.411540229142088       0.341228794357362     
 -0.730181103659268      -0.107239901619355        1.11643848940262     
 -0.563611660800527       4.586082926777142E-003   1.02646152655815     
 -0.426843914918877      -0.351507172530197      -0.556661835568300     
 -0.893584953788282       4.775476613827237E-002 -0.185404194360750     
  0.116334964911958       0.118058278784039      -0.122972832223252     
  0.211637042791470       0.568686141446087       2.614750944743141E-002
   1.11461207455540      -7.000449741138979E-004 -0.601970038739238     
 -0.226838248787466       0.215310565352872       6.482754748818924E-002
  0.255349287690120       0.220093953083726       0.126460940472702     
  0.823714852021701       0.274420942490021       6.167555468671857E-003
  0.481938479927550       0.223075377721727      -0.373007253459424     
 -0.206006947877645      -0.775269173576218      -0.250681411669060     
 -0.306850692720870      -0.516241902649445      -0.238368210631738     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.07742233721623       -5.10550672524847       -5.08327572241590     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.32565352573961       -9.38283134141783       -12.8218355228644     
**************************************************
     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
--------------------------------------------------
  1.850056934319438E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93956341633947       5.970764035677942E-002  0.159527453445207     
  3.851905041030491E-002   7.91175775008566       2.952253892886770E-002
 -1.601786303475754E-002 -1.645497190173490E-002   7.88387855570129     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.691044487576904       0.118109888988402        3.33621553261621     
   4.71604389455968        7.79858368352186        3.49980326974285     
  0.814983930679486        4.05188643267734        3.34362063346511     
  0.503632265154383        7.52621542246470        7.27943013952402     
   4.77424755926976        3.92783533815611        3.44011240472999     
   4.41049501246477        7.77553117384075        7.41400719149638     
  0.388459499905646        3.73564607362713        7.26847385297575     
   4.41025875983707        3.70846230998164        7.42603553713810     
   2.58919623805123        1.88807366317748        5.30727707034885     
   6.51247881010123        1.92290729447359        5.39615221159383     
   2.60499994700876        5.85153728752948        5.36443974346287     
   6.55236445351190        5.84914478808910        5.43198615362302     
   2.49362626013679        1.84861162923956        1.38149949894417     
   6.51426813635701        1.79704866319142        1.40918854473508     
   2.58193593283516        5.79648599474824        1.36106794106294     
   6.58276359845355        5.78989070826793        1.46386315326695     
   2.90066789767366        1.55035802076947        3.20902912664922     
   2.33255913750581        7.79152130692732        5.53424443310793     
  0.557737929858278        2.20162091102535        4.90115498254256     
   6.07462743853396        2.01028184087772        3.40716116307265     
   6.84872521354470        7.86645000089839        5.07632998496435     
   4.49909386128007        1.78935641602424        5.60233055736664     
   2.28921576451164        6.15468516905162        3.20727126125680     
   2.77528770321247        3.88687485338819        5.08219755589535     
  0.681838272107053        5.57286190033664        5.57764353156612     
   6.77234272043690        5.49645399227351        3.37410877651546     
   6.26102834452671        3.85276935045782        5.57224108874445     
   4.55354089093947        6.14898373637340        5.22073077896655     
   2.25669300122439        2.29843231782361        7.40886645540096     
   2.27544624174843        7.90117204585864        1.00650801336951     
  0.691393205141082        2.12289012209224        1.72050119287867     
   6.71117287679909        1.56847850387149        7.29850123276074     
   6.89867501956672        7.77896395354971        1.78849546234239     
   4.42742213747524        1.65107072417169        1.05594187106271     
   2.95086430147983        5.71197843477586        7.36135650809434     
   2.86724953179147        3.71271681744057        1.80282750293890     
  0.590742532908023        5.59554993112184       0.863127747447543     
   6.21901839299883        6.16168572591711        7.45210099086346     
   6.34800757979675        3.80859809318674        1.15162184386832     
   4.64600230332266        6.03626751271269        1.73542521100764     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.280536813501     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.118727029580553       0.127844179901397      -0.202903059208948     
  1.690973599966677E-002  0.564634575556129      -0.502905797334027     
  0.298805424876432      -0.670916595984163       0.171562072981641     
 -0.187481470945065       0.578597511809845      -0.362488892446230     
 -0.893292080972828      -0.146910187069021      -1.227460512853008E-002
  2.576578343180764E-002 -0.330134138871688      -0.392846156502774     
  5.403094267776237E-002 -0.639056653447944      -0.589850774300538     
 -2.523062083488247E-002  5.284413146417646E-002 -0.316970292619802     
 -0.646711204126984       0.347060416279968      -0.194061070052272     
 -2.947098427379594E-002 -0.426371312232417      -0.535162774001784     
  0.209378774047478      -0.232388864649758      -0.247271280931186     
 -2.118199196402956E-002  0.256478324101869      -2.024693691802185E-002
   1.20660100493349       0.419130727439085       0.128468446583290     
 -8.550303085718193E-004  0.267524570485784       0.413280604673248     
  0.580671591680200       0.394624370735066       3.199505761881955E-002
 -0.582453153983205       0.742258563968007      -0.185779705965016     
 -0.301603796491382      -0.694857442881699       0.682971535927343     
 -7.397764352755805E-003  0.572733711299615       0.314850568063064     
  0.222859829633578      -0.264587271233599       0.223261712824598     
  0.452883854506601      -4.037691298900475E-002 -8.784084112967928E-002
 -0.286494229776267      -0.165974938172846       0.344820790847293     
  0.111237539572194      -0.631935345016170       0.488941374437758     
 -0.292862142770218      -0.274397670264985       0.479052298266118     
  0.383349854370849       0.250013166613057      -0.247311683164359     
 -0.783714795809914      -0.100146530554886       0.167914992661321     
  0.202701903367793      -0.115591022830751      -6.341828474635489E-002
  0.117550307419167       0.127125997614434       0.657218507347336     
  6.151815708191987E-002 -0.151712859983379      -0.563828869739096     
  9.025981010169623E-002  2.378533707303198E-002 -0.398965839129064     
  0.129940380316063      -0.421698921750851       5.324765748478649E-002
  -1.11825970432544       0.159629005306083       6.303713678012432E-002
  0.596117669761351       0.103935754255145       0.404696941879011     
 -0.231335325625207       0.186010814465394      -0.197497297675729     
  0.347494341245138      -8.493907349046413E-002 -0.269236299347313     
  6.260258648354157E-002 -0.595039580467596       0.450296101345297     
 -6.953142260970831E-002   1.33687256190793      -0.420077743797931     
  3.955061489446000E-002 -0.451988501689674       0.683606790179989     
  0.625664928606098      -0.177824078755567       3.518298431948137E-002
 -8.865987423960520E-002 -1.296918882333188E-002 -9.463975974346452E-002
 -0.371965109494906      -1.047628910703467E-002  0.135530717813103     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.43701058894144       -8.51542480055403       -10.4391526370426     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.79399970122115        1.06068438498978       -10.7580144412719     
**************************************************
     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
--------------------------------------------------
  1.858921510746926E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93391773150146       5.442063539746449E-002  0.162635501360417     
  3.848261203649472E-002   7.90577767280786       3.312312927319855E-002
 -1.602215795408103E-002 -1.645938402439365E-002   7.88599248451731     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.700696651072094       0.126133951299080        3.33449684838531     
   4.71339526437484        7.79093319072052        3.50021391759623     
  0.814203083723827        4.05909610133522        3.34472126945800     
  0.501829171642502        7.52470195000652        7.27297912534810     
   4.76812696480860        3.91605195086003        3.43447144354817     
   4.41423351460072        7.76267716701034        7.43626963026016     
  0.389023380355344        3.72790579536527        7.28028743657899     
   4.41676955428214        3.71770319488613        7.42385718716848     
   2.56208893059433        1.89239787913025        5.29177957286873     
   6.50137348061569        1.90193580864174        5.39801839787898     
   2.61846379002671        5.83344909835231        5.36352709531913     
   6.55528072766326        5.83723101642012        5.44638949541590     
   2.49534915330389        1.85962099018878        1.38612628462251     
   6.51052115680541        1.79700238354268        1.41642877114933     
   2.58385071812993        5.79556890268674        1.36117978080322     
   6.56413415721386        5.80308803808356        1.47265621942697     
   2.86799649118207        1.55934412955482        3.18803396338622     
   2.30250357964608        7.76854836088732        5.52674562677652     
  0.553788630574557        2.20252405397137        4.92178615584589     
   6.08361411344608        2.01819192063952        3.39275642869343     
   6.84124186016915        7.87161409246645        5.06621172389357     
   4.50831567820933        1.77018130464260        5.63039691960191     
   2.30426410255683        6.14379305222086        3.22446841619271     
   2.81132228614099        3.86299206003546        5.07003651173383     
  0.680921092163373        5.56787555712322        5.63254642926122     
   6.76724327705993        5.50552830966611        3.38393034400899     
   6.27255458207147        3.85730016737556        5.58937934688553     
   4.53288989010816        6.12970885348327        5.21117524613257     
   2.25521187942608        2.30425647720431        7.43819375685953     
   2.28360880523070        7.88138016851458       0.991059493961361     
  0.685243220855324        2.16087899026301        1.69064140591699     
   6.70320497745304        1.56295082417895        7.31864342648833     
   6.85471355068013        7.81491693901129        1.80201257069358     
   4.44375933490972        1.62677732831048        1.05758554861585     
   2.93811611318484        5.68560367214709        7.38347379541647     
   2.85551449651243        3.70577224778336        1.81053565939714     
  0.585763430969521        5.58046664609784       0.887465565883910     
   6.22356358847505        6.13834705723394        7.46069849483410     
   6.35055619701644        3.79080249616117        1.14578653750065     
   4.63461357064282        6.00128663154082        1.74288186582183     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.383577073822     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.906453545956314E-002  7.335004376520310E-002 -0.277918830487747     
  1.576164111029234E-002  0.550052376988313      -0.446761045669197     
  0.201572450803107      -0.656663899108175       9.882697619502286E-002
 -0.107001292366550       0.490417751761350      -0.261316884171385     
 -0.803282722083237      -1.650987113869929E-002  2.530736428102473E-002
 -1.535974197269710E-002 -0.210012862466036      -0.532466731236588     
 -2.562635183700466E-002 -0.586362054429259      -0.475030584871857     
  9.452446224617321E-003 -0.132493139656162      -0.306754395624084     
 -0.204748118314330       0.160339915474492       9.895477854601999E-002
 -8.535031976847978E-003 -5.044253365239604E-002 -0.333527331389456     
 -0.122621368586340      -0.157222892626928      -0.109611045023412     
 -8.955465062237342E-002  0.237464315468762      -9.977666270863458E-002
   1.04161311874946       0.265738053722992      -0.231236749631190     
 -1.238802469631776E-002  0.513345449508968       0.298291245655809     
  0.383079765696795       0.327644519811718       0.239265712920580     
 -0.284004346673587       0.367608601089542      -0.169023893678562     
 -0.112120111922944      -0.887232527494126        1.06625598341111     
  6.999948385131176E-002  0.766135782935593       0.285412529187205     
  0.231619879917135      -0.269508052763305       9.233375042058260E-002
  0.378931886403597      -6.572311481912092E-002 -2.235576378004687E-003
 -0.259481128233340      -0.366709837410593       0.384946739337280     
 -0.135615576022625      -0.642335403311556       0.253410395172571     
 -0.388043497948824      -0.224923434805598       0.319491992215980     
  0.184241278480134       0.392260344311911      -0.198107034057634     
 -0.562371464733968      -0.132575050549278      -0.130544440102586     
  0.209181532567407      -8.959205903946141E-002 -9.258810616806737E-003
  1.852330454791789E-002 -7.510439621118692E-002  0.542100084451228     
  0.286340019233029      -7.721889037720359E-002 -0.457557998795357     
  0.214426645955881       9.632304901906398E-003 -0.709575233782960     
  7.059146129663535E-002 -0.245136308323355       0.198055101853143     
  -1.06783452524579      -5.613129878753068E-002  0.240762271401145     
  0.646534993966366      -1.278990780674790E-003  0.327111630367397     
 -8.902706722559184E-002 -7.778414604370794E-002 -0.179766985548563     
  0.115296683429598       6.454598510076966E-002 -0.105308875406517     
  0.189499302934883      -0.537627901214923       0.174302552317988     
  7.255975600395351E-002   1.43155613835227      -0.383852017510651     
  1.275475131128779E-002 -0.184651580554091       0.726189105523141     
  0.469096373336696      -4.783702588393458E-003 -4.030825021344443E-002
 -0.224881797307981      -6.777041083784670E-002 -1.481912730003102E-002
 -0.343692442735244       0.142785255784687       0.114931547532367     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.68577602436233       -5.22892467661575       -5.49535544906709     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.18437389979243       0.593327040228691       -10.6298885031998     
**************************************************
     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
--------------------------------------------------
  1.858921510746926E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05822722672380       0.166528736995321      -0.101806705972543     
  3.810549153213272E-002   7.83861636001156       5.767534701263063E-002
 -1.584160058920039E-002 -1.627389945657578E-002   7.79712342955232     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.888322715483405       0.392710176819055        2.97422753276133     
   4.96647465549913       0.404669314499077        3.02692131849059     
  0.993181393908826        4.23412761870733        3.06084443821013     
  0.718956185266002        7.74258505488920        6.94483151741917     
   4.95001793378963        4.29459659216568        2.96101564663736     
   4.59308271649958        7.85918208049594        6.90433616624548     
  0.479592726276075        3.90273527391574        7.04977690138016     
   4.60129654924067        3.90782245697465        6.80659332007260     
   2.76475642864330        2.14048780249384        4.99117669067232     
   6.83059462204992        2.16706250589439        4.97454626612250     
   2.90040529351902        6.04974419591219        5.04323139436489     
   6.81249508987336        6.08397899494347        4.90604846890696     
   2.79577401916068        2.14396079548254        1.06675530059896     
   6.88048887767683        2.21683956667941       0.951785088520154     
   2.77161458307617        6.08266007106839        1.12628178477066     
   6.80004743926232        6.17491702553567        1.00125423068118     
   3.01100408046602        1.82205691491359        3.02329624201011     
   2.54300271230309       9.006413726825797E-002   5.40293161710145     
  0.824283041926381        2.30827701130964        4.68961615912857     
   6.52000293122169        2.48190097293514        2.95606420115102     
   7.16251047390584       0.268666041142488        4.56141016783193     
   4.77373639440082        1.87322741993857        5.11091395417471     
   2.42535068519787        6.35724794005138        3.09270251642014     
   3.09583997838644        4.14507601633919        4.63012208660527     
  0.739749112548487        5.50141193496839        5.44568577670967     
   7.05945082275351        5.82225103861088        2.92645362303105     
   6.41328541718218        4.02229358461001        5.32571634256422     
   4.88102511296512        6.22892585417131        4.56609271638708     
   2.51910754612234        2.58522316205316        6.95278083560862     
   2.47699604501330       0.244171557041298       0.783484564723949     
  0.838289206502040        2.53167350980738        1.44321350996940     
   7.21251781402883        1.96122282347115        6.83818226005285     
   7.11589498611661       0.328715721168011        1.22844135097968     
   4.68626626930758        1.78305759010720       0.766927333590645     
   3.17835722354309        5.82879861215840        6.93062825474474     
   3.07733742895786        4.17790723694096        1.45928833457328     
  0.710203655999411        5.76240642056373       0.856106587861365     
   6.55096517901352        6.41097736887395        6.83750765940302     
   6.45513221141347        4.03532301099603       0.540873491904669     
   4.90380404747963        6.50681065425192        1.39543385662279     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.337162829310     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.242580299145700      -5.874631409325498E-002  0.149366805715136     
  0.315866798317615      -4.055328706501973E-002 -0.762159067159389     
  0.129602039654267       0.163568217380395       0.653639611784856     
 -0.611870406341409      -0.397775994586753       4.417978111225199E-002
  0.101100992198954      -3.645302528193092E-002  7.507342179173002E-002
  0.563046588205107       0.348965580121429       0.872414387206477     
  0.183841669181788       3.380240800685777E-002 -0.366766199395012     
  0.236982549940290       2.770980385702524E-002  0.521527925587553     
 -0.136228634125932       9.038326498057365E-002 -0.404982642909604     
 -4.978552731252167E-002  0.308770085237124       -1.07854440355928     
  -1.10251583947916      -0.589527763645941       -1.15252518900092     
  0.547240115353892      -0.322183232833613       0.109315422880025     
  6.961333898414529E-002  0.590927585806533       0.156639519991101     
 -0.888842398007264      -0.278079129556903       0.622349047855964     
  0.400225617771213       0.166895590631143       9.149029810513715E-002
  1.417535726432735E-002 -1.526883571131402E-002  0.238331754912290     
 -8.404454464676696E-002 -0.214459781518168      -0.189009643405895     
  1.844540560407539E-002  0.245888716450192      -0.525539464159697     
  9.587269817629271E-002  5.391676257457081E-002  0.103328022758737     
 -1.456426476399692E-002 -0.235775925395159      -6.377566325727720E-002
 -0.152796483385614       9.534349706197394E-002  0.223142317096843     
 -0.354333428205803      -0.320176969970882       0.741398600345184     
  3.384144474858881E-003  4.825664334319626E-002  0.367225632604946     
  0.153330309417073       8.408021729947025E-002  0.107835739926367     
 -0.405411796726433        1.27063442632029      -0.910723091588588     
  0.116840299382425      -0.432601317814858       0.370054619674198     
  0.630355677949039       0.266758817649816      -0.771840119862728     
  0.143053019948442       0.675464204279793       0.457772633236949     
  0.195789368265395      -0.560718641863606       4.414890920084789E-002
 -0.445677553484957      -0.671595795135556      -0.283718164532365     
  0.207741283949221      -0.754383368273307      -0.349975342878643     
  7.710123501295611E-002 -0.732386796585638       0.168657335410738     
  0.376929878331255       0.358802465547302       0.140426083574322     
  7.373371602540679E-002  0.480812808758295      -0.142767873116866     
  8.745979983628013E-002  5.895109303011579E-002  0.382457030729814     
  5.373147892910681E-002 -0.266542538812273      -0.283900202845690     
 -9.004088165817145E-002  0.121423402838045      -0.122899840167005     
 -7.780397446393437E-002  0.345762670346636       0.293252753072505     
  2.492630707970978E-002  0.596280252037158       0.872039008080246     
 -0.153463842853226      -0.522590306518439      -0.374112333406661     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.65663348672118        28.9455281954302        3.82518160275828     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.79638762533943       -3.87998218904275        10.0439776110005     
**************************************************
     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
--------------------------------------------------
  1.858921510746926E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05427353983467       0.174901260821879      -0.110297588438890     
  3.809188516796452E-002   7.83754453893128       6.182070271184936E-002
 -1.583889501457428E-002 -1.627112004996074E-002   7.79579176491516     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.888142606398831       0.385606307286010        2.97437885127857     
   4.96958152416879       0.408152101837338        3.01381807282453     
  0.982543359818380        4.23744797849536        3.05754596503936     
  0.722640348692157        7.74248114513040        6.92732637417788     
   4.93878133615445        4.30018174506273        2.95498744914045     
   4.58473469176038        7.86875633591160        6.90533423981477     
  0.482625903788053        3.89872382284707        7.05309644955634     
   4.58969275526553        3.92573846356494        6.78889711117178     
   2.77741563507608        2.14849445160966        4.98597383233285     
   6.83405582925209        2.17285217907511        4.96227355288009     
   2.89514844891203        6.06657952652349        5.05437548189169     
   6.81334356025474        6.09405748318339        4.89455566364780     
   2.80256879198909        2.13740568111450        1.04421954084399     
   6.88232659530687        2.22138803322973       0.948236179843168     
   2.77066077210010        6.08713660538171        1.12177824154130     
   6.80247615909293        6.17726894654579       0.981118258112625     
   3.00813899406517        1.83724706354916        3.00028283592481     
   2.54598454632251       0.106659395344053        5.42320420706269     
  0.843278230830481        2.33780353370881        4.71273366894807     
   6.52086880489439        2.49376650364712        2.96462765593671     
   7.16872688513279       0.281268146390871        4.57427446447252     
   4.77883751974688        1.89500521420749        5.10912733324415     
   2.44768995991300        6.36877679760160        3.09025541535952     
   3.09183645492798        4.14234442334105        4.62123063310727     
  0.763773056532300        5.48449063390365        5.46310417860758     
   7.06619215310495        5.81086135796017        2.94305113888660     
   6.42055409686483        4.06469920526757        5.28922088884679     
   4.87650367009455        6.23717922102035        4.56935629530056     
   2.48940589399783        2.54763135620130        6.96084316662065     
   2.45364935623573       0.259188212616982       0.762343704214114     
  0.840358684216068        2.53407201127812        1.44265192635781     
   7.21040736004984        1.92710505611958        6.85624302793418     
   7.11537875566594       0.371301650629457        1.19353028528756     
   4.68735189080622        1.79152046696706       0.719116198319678     
   3.19828573967184        5.84471975317870        6.90601013495132     
   3.08880626929442        4.18468571776751        1.44541330680121     
  0.708433181869665        5.74760583638975       0.857842754794486     
   6.56723367526569        6.42902295892157        6.83946112944348     
   6.48065909078953        4.02775498378677       0.537561474536259     
   4.93179763732178        6.51756165601816        1.40626454618857     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.239770003718     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.196381234656381       0.133673508649647      -1.332227543252393E-002
  0.264433743283360       2.190085658267432E-002 -0.679810925227006     
  0.248216295195138       3.443700685907442E-002  0.688081099499380     
 -0.785656652378136      -0.342830927937523       0.272484495156045     
  0.190478657285618      -8.810640489909222E-003  0.147862747750428     
  0.843107269574006       0.430326744426944       0.786298076726404     
  6.354165154612547E-002 -0.153127130335748      -0.381119794398745     
  0.533842879692239      -0.171575105018709       0.537645596756458     
 -0.285563092726520       0.114128714814778      -0.426071943301045     
 -9.505071340512858E-003  0.588201814116491      -0.725201958692503     
  -1.09219581829476      -0.765650620483117       -1.56084549396274     
  0.519814065849018      -0.404118163325803       0.326651432609020     
 -0.146689795245270       0.725733125025170       0.333254569088968     
 -0.816866751038819      -0.117922239147169       0.519480404361222     
  0.341970875625548       0.173980192435765       7.228271654822374E-002
  0.146271217358655       1.076708195640038E-002  0.463951321377573     
  4.598149365494466E-002 -0.361775184072100      -0.200682051802873     
  7.730885930984224E-002  0.216094208263286      -0.830097454238522     
 -4.528033340727865E-002 -0.153894852044565      -4.411320824393798E-002
 -2.342446564294954E-002 -0.336355008539717      -0.250690170797389     
 -0.119797141555625      -6.384477530616398E-002 -9.065048765239062E-003
 -0.423940910639302      -0.360921411444533       0.687267338822258     
 -9.299531860119931E-002  0.114317483790858       0.487870762208657     
  0.231414083498604       0.188718206433549       0.236534306825935     
 -0.366632235249555        1.49999674287245       -1.07141869337843     
  8.049700240185176E-002 -0.177616586170014       9.665056111117715E-002
  0.509933151105870      -6.828497750261014E-002 -0.479152516774613     
  0.117553661567871       0.746722651133209       0.418259544781553     
  0.463779731791487      -0.296725619852717       1.170148204474821E-002
 -0.250099627165626      -0.836869898411733      -0.114154575867024     
  0.253034678051380      -0.766675246930599      -0.258334753861119     
 -2.578824239006966E-002 -0.274656809557575      -0.328442405984766     
  0.474121409421512      -0.169339916157186       0.565185169556397     
  5.913042918095419E-003  0.514215105356097       9.523618148816218E-002
  5.755026909038664E-002 -5.588949039408200E-002  0.727754852325362     
  4.282725474676349E-002 -0.346991271307609      -0.398120897006670     
 -4.117601800438628E-002  0.239195793338147      -4.712574793614308E-002
 -0.191204290164475       0.261708408188027       0.122979670530271     
 -0.262775507369491       0.700930968422104       0.709692807166892     
 -0.344208049794913      -0.510703568635405      -0.473111951819592     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.59350874917469        33.2631262484250        6.42861824605214     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.891548788319983       -3.78512671660113        10.7395795830303     
**************************************************
     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
--------------------------------------------------
  1.858921510746926E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05066883850972       0.183110255952255      -0.118105098545685     
  3.808510833945586E-002   7.83821925333967       6.680046532405627E-002
 -1.583729674756091E-002 -1.626947816810135E-002   7.79500510923144     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.887621384926620       0.379217362264128        2.97498116916227     
   4.97350612528033       0.411362467354667        3.00079679703041     
  0.972227218462477        4.24119914781202        3.05544177114377     
  0.724014620916729        7.74371021928450        6.91140111102044     
   4.92755582380656        4.30740073228522        2.95045777703357     
   4.57825264941645        7.88084356772359        6.90909715610273     
  0.485841793759921        3.89517725589800        7.05691718651930     
   4.57945197429813        3.94304621733484        6.77252831265290     
   2.78907821581974        2.15641644314374        4.97976260330860     
   6.83725147444639        2.18084369193144        4.94793751975105     
   2.88682602028278        6.08097968948773        5.06008298314311     
   6.81398365962005        6.10413284881462        4.88736313788539     
   2.80782743533779        2.13572984407116        1.02470317247692     
   6.88220982779616        2.22602363183161       0.947622901276323     
   2.77048509559695        6.09289299473296        1.11928204116445     
   6.80594215793002        6.18048052533799       0.964741319995692     
   3.00465639306707        1.84819148597381        2.97637143310844     
   2.54805568355062       0.128124906560640        5.43300811474195     
  0.859401478833685        2.36587269356208        4.73771516019965     
   6.51947253468783        2.50095420969953        2.96863635014267     
   7.17186975128596       0.291512449343083        4.58723609604767     
   4.78002409489743        1.91193421736546        5.11634792108522     
   2.46997526834269        6.38055930027721        3.09582771909446     
   3.09176448125459        4.14329794321622        4.61665476702851     
  0.783250886235410        5.48780944460368        5.47009514782359     
   7.07489353901138        5.80059064774509        2.96225548359131     
   6.43524688868391        4.10767483368341        5.24666664685079     
   4.87053710884554        6.25798897514011        4.57687913213786     
   2.46602007798933        2.50846463764747        6.96795333999585     
   2.42571626773882       0.263230996398761       0.741445427030902     
  0.844705616000859        2.52323244754300        1.43660643546225     
   7.20861938792611        1.88904199895783        6.87222196901100     
   7.12061916810589       0.411927415108768        1.16565462824611     
   4.69121334375720        1.80720641977445       0.669789862477910     
   3.21804028722432        5.86075035881743        6.89263343440066     
   3.10392279794503        4.18854982476555        1.42875225637892     
  0.704366916920802        5.73485427221427       0.860176696195256     
   6.58056819954854        6.45195227418808        6.84875699623594     
   6.50459540562472        4.03063693009486       0.548173194191201     
   4.95330809387644        6.52429248869378        1.41370611897338     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.114441917198     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.113217669367267       0.269008537969753      -0.139803739262964     
  0.193668394336779       7.201162829158866E-002 -0.580959756386467     
  0.375734144196379      -0.129368846243612       0.675078993931786     
 -0.847540646541388      -0.308954149706559       0.466928634819156     
  0.288071335934126       2.971916797379754E-002  0.182736777595330     
   1.01679383744856       0.480624820506970       0.664333198412117     
  2.237436951650000E-003 -0.292762776138826      -0.440216125069423     
  0.777921005317053      -0.334914451650722       0.580119314324259     
 -0.403843241215443       8.678866099704845E-002 -0.403405791811012     
  2.755831138670154E-002  0.733404795381008      -0.394645789901798     
  -1.03305611982234      -0.767337080595786       -1.74765914286302     
  0.473624802109357      -0.378760597011339       0.533242331677812     
 -0.313181583782904       0.685347244814496       0.456584229715100     
 -0.751344925685898       0.124767916474261       0.392011732560813     
  0.279852953902032       0.186607562585737       5.676104272505853E-002
  0.228194875712772       2.429337505299622E-002  0.670369568319373     
  0.173678530972656      -0.454708004581766      -0.190014892701017     
  0.134807075064671       9.891260361764027E-002  -1.06368679110460     
 -0.178891476418150      -0.287363009788808      -0.213441829067833     
 -4.196909063010928E-002 -0.391400403886198      -0.383151243609321     
 -0.118319346134033      -0.226663609502926      -0.248425215462890     
 -0.419631281428989      -0.344825571071570       0.569587263038913     
 -0.197701774342413       0.121914187331876       0.484888886542719     
  0.275834842146940       0.237489484906580       0.315305317910236     
 -0.318007805016741        1.52585406921791       -1.07756838237047     
  6.616367961995531E-003  6.785262103172360E-002 -0.178370602684615     
  0.353752339228565      -0.302179245224238      -0.146238385508517     
  0.134546001409071       0.723084493744730       0.357969619858195     
  0.600573999834445       2.042295689239618E-002 -3.945736751243627E-002
  3.826727600821138E-003 -0.846541554954313       8.887033563587506E-002
  0.253945997323523      -0.628809295738393      -0.124727006543337     
 -0.143471081987640       0.287368305879652      -0.747212323593338     
  0.496587798734725      -0.821152082952488       0.966607920289441     
 -5.131025388526386E-002  0.519836125615011       0.344699163377632     
 -1.929007145964862E-002 -0.162256132501163       0.879732825043721     
 -1.790786543918298E-002 -0.390943463453316      -0.465463292754845     
  4.577501140830433E-002  0.294197173647541       2.427394967627749E-002
 -0.267723287868414       0.127096022114795      -0.116075331426021     
 -0.470944015153576       0.777649774421778       0.491532395393207     
 -0.460054542951103      -0.460755339884586      -0.500730535242688     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.84107187356879        35.3674498209401        8.49856785690461     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.34502922316631       -4.12568631916625        12.0112235936563     
**************************************************
     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
--------------------------------------------------
  1.858921510746926E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04676357488299       0.195900989036919      -0.126655557015950     
  3.809028269135448E-002   7.84223221466441       7.392043791440542E-002
 -1.584016478865198E-002 -1.627242447469944E-002   7.79641673871099     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.886856959918562       0.372183449432440        2.97689018200502     
   4.97928049166523       0.417244931558671        2.98263676987984     
  0.957447919146319        4.24692740912448        3.05558817800580     
  0.723515214737937        7.74728213147596        6.89330367342638     
   4.91306132384946        4.32010732155452        2.94720762421481     
   4.57364010791422        7.90162588427658        6.92022623105832     
  0.490390307359267        3.89218763354559        7.06411841750942     
   4.56863299508720        3.96723436487538        6.75451155137150     
   2.80278922604368        2.16980945728960        4.97278767424779     
   6.84251391591363        2.19904217194556        4.92842523697190     
   2.86951871385881        6.10032416535249        5.05672496480514     
   6.81809974779602        6.11966781693463        4.88636044656020     
   2.81142710935022        2.13942404967534        1.00232954549015     
   6.87918308279046        2.23674634951195       0.950676782542540     
   2.77389984869946        6.10708194912049        1.11705161641072     
   6.81459741592429        6.18791892410068       0.949550554440475     
   3.00167303580408        1.85772727848567        2.94615691651065     
   2.55332039559978       0.165068884346262        5.42322686343086     
  0.875105811659942        2.39726885568890        4.76992049097412     
   6.52022146552070        2.49806141587142        2.96090736872264     
   7.17646652346744       0.297949486565428        4.60203190768766     
   4.77409357046235        1.92743657407636        5.14164573109157     
   2.49505301600688        6.40116905332048        3.11410555942129     
   3.10034945203457        4.14743451342150        4.62084129355051     
  0.801796796563698        5.53143219541599        5.46156546374530     
   7.08878252623633        5.79300335899810        2.98141443907968     
   6.46380991631977        4.16573003914852        5.19095560627888     
   4.86284776190535        6.30864672439518        4.59888263684706     
   2.45029077751075        2.46056891317653        6.97145612237224     
   2.38698733991426       0.244918105787011       0.720709518796620     
  0.854396164274784        2.49124872740194        1.42497462781668     
   7.20445751778083        1.84615841911176        6.88725075668153     
   7.13961648755989       0.454575494022403        1.15255603182977     
   4.69984010381769        1.84039096423584       0.610454837377613     
   3.24291480417183        5.87646207508089        6.89812301216291     
   3.12382756255869        4.19147729640863        1.39330117259487     
  0.698015960848369        5.72374323139362       0.863092537643979     
   6.59203050052085        6.48843338591568        6.86711149348274     
   6.52831917307598        4.05689437198296       0.577547200593258     
   4.96994125796023        6.52859861942205        1.41725313173514     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.050877364476     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.128314189879104E-003  0.391451650078410      -0.250423318191638     
  0.107965196482342       8.256430020256966E-002 -0.399737359098500     
  0.520813745403224      -0.356958948877051       0.595486796378723     
 -0.788293890263505      -0.244482776331156       0.653179195960276     
  0.430615834177108       9.742758367064863E-002  0.147463730766581     
   1.08556999013971       0.473871882711916       0.416413461431417     
  1.485834834108783E-002 -0.351299479068876      -0.581173200711725     
  0.997207960024893      -0.493602299447854       0.692162408766150     
 -0.508925232420968      -2.435475597301998E-002 -0.348932893030669     
  5.193676761769359E-002  0.651749534001933      -5.588649285321570E-002
 -0.775327745562571      -0.606191254230985       -1.48083483606272     
  0.366070007621472      -0.161346726826133       0.667569634731614     
 -0.437125878339557       0.453069156258000       0.594248919748764     
 -0.651826507087348       0.389733648509657       0.180861102343484     
  0.211422786316455       0.123632127882340       6.885802393313298E-002
  0.202948468925002       4.265155483450359E-002  0.884618276603131     
  0.325780182803971      -0.473036955149255      -0.112195898286917     
  0.153938565547078      -0.146956977767860       -1.16339816622819     
 -0.291289560177863      -0.310286060586137      -0.412466090716565     
 -0.129058679900741      -0.311638547027474      -0.426097649585964     
 -0.164892046814710      -0.326826273324344      -0.500755223631565     
 -0.296092385650487      -0.230353246576487       0.314892217616957     
 -0.282642844710654      -5.692087462202455E-003  0.253523848430143     
  0.248666472279313       0.257012832135087       0.305170200663336     
 -0.239783891656479        1.19472515550578      -0.850200720006980     
 -0.135796350049031       0.307943071219980      -0.420398586508158     
  0.157061086649665      -0.503550853984169       0.223340196532883     
  0.178009545834678       0.525903002829898       0.226053638850729     
  0.559898736208579       0.407358699287197      -0.119236332426539     
  0.379998658021031      -0.624323278522302       0.313357981834639     
  0.183524267519709      -0.272045601276900       1.354651470353724E-002
 -0.283901938806428        1.00061504057370       -1.02071395648311     
  0.394863967936654       -1.50171057490500        1.27400729996223     
 -0.107771519037516       0.469813544112182       0.635003735633063     
 -0.230879913328843      -0.152378515822160       0.651682233818470     
 -0.116848160633062      -0.331194206712084      -0.406918419062178     
  0.200972068286449       0.263256028666629       7.364131926220809E-002
 -0.286568202561896      -5.752270999269139E-002 -0.396721495614089     
 -0.541926677478376       0.672306607392056       0.201704673796524     
 -0.493878257020356      -0.353254614634025      -0.430229276713555     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.99566127348353        33.4380877243397        9.50177756904550     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.92362323954906       -4.01046391013474        14.1398866532210     
**************************************************
     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
--------------------------------------------------
  1.847034630251656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88134898470687      -0.143529872973758      -6.708667983516645E-003
  3.876048327109868E-002   7.93673458752286      -2.966118300780467E-002
 -1.596115282596732E-002 -1.639671413487227E-002   7.85596619246122     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.750417041568374       0.172620944396773        2.86446282596322     
   4.73459927349468       0.114452515745723        2.77113113538788     
  0.977767478208626        4.11865225718531        2.69552701739576     
  0.649020092919305       5.353748489908976E-003   6.77039653177707     
   4.87559539210292        4.16210379712704        2.92579779133137     
   4.52305058022165        7.79705429510610        6.69045945302110     
  0.681639698187613        4.09901434176299        6.76652564269243     
   4.60588629896670        3.85240828052622        6.70908014178944     
   2.60533400764752        2.13744369365988        4.70762905587894     
   6.64791650325818        2.03922772777246        4.78216654263200     
   2.72440387417571        6.17327264128247        4.75589932951353     
   6.69840418316886        6.02761370317075        4.76559018464193     
   2.73610644881297        2.08407593937011       0.797825437312107     
   6.69599533008372        2.05464818331717       0.811639579221366     
   2.79465721300404        6.03267097535399       0.843601844753462     
   6.68282647798635        6.01994384302099       0.869768306271444     
   2.88421335751873        1.74813316656348        2.73227310267713     
   2.47158776720028       0.110072198508041        5.06856300868815     
  0.700440515464711        2.50461060478840        4.54715460837615     
   6.42929890376063        2.20529960595060        2.75484183384326     
   6.94432410477915       8.480686347307810E-002   4.55379720354992     
   4.60425870170939        1.86488036074984        4.97126695503808     
   2.32598621079125        6.46730139167707        2.74717172816708     
   2.90769852796895        4.10222938305552        4.39485333014931     
  0.684269433624523        5.95134512200049        4.91753427038026     
   6.92387601218174        5.60429057193853        2.67723336671194     
   6.39037043440623        4.05816142771627        5.00755291758324     
   4.77814683276793        6.37035174375119        4.43842895743753     
   2.46477784072014        2.42789112161400        6.71649985480839     
   2.58924015918722        7.82689416211180       0.393394220910747     
  0.823160276842879        2.20857962865990        1.02186573036831     
   7.00064474929223        1.75907091044789        6.80312121215303     
   6.77241435697563      -3.209266161394985E-002   1.26431501263418     
   4.62060194854033        1.91712254843576       0.493672631030866     
   2.92571745351538        5.76445695470312        6.72588334836538     
   3.05915622158902        4.14168453948715        1.27189315740616     
  0.700653814916525        6.04336172729549       0.566557578358074     
   6.34719613769562        6.36336620644116        6.85113178268506     
   6.56739919382454        4.03672087091876       0.436464641625598     
   4.72572554658734        6.22433180916630        1.10754612574199     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.073620835938     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.307875452317210       0.671976530265907      -0.444272578210507     
  0.186859314761706       0.861055912139824       6.475997664239516E-002
 -0.313328948942637       0.346581769625363       0.641773331653504     
 -0.280860690262852       0.290401860624674       0.148923626850716     
 -0.104757142707884      -0.423269462337633      -0.532738212697110     
  0.236012115582570        1.15192969522995       8.435139478699004E-002
 -0.344645304710274      -0.230586971865709      -0.717221479566015     
  1.813662832449400E-002 -9.560611316727513E-002  0.243938925190177     
   1.04892276621093      -0.220488333545588       0.390191869540481     
 -0.236706980817815      -5.083398127814596E-002  1.162326731419571E-002
 -0.376485011626267       -1.36930205638155      -0.640580287996845     
 -0.266205667604984       0.151545039908811      -0.131812309737882     
  3.150618956563581E-003 -0.331441522876496       7.005190720079153E-002
 -0.426613520166360      -0.551289591562065       0.305063413686266     
 -0.598558358389105       4.779112772790157E-002  8.917369420542660E-002
 -0.298261731067403      -0.244601431261054      -0.651938786323919     
 -0.103884988940230      -0.286270090120938       0.211221903782563     
 -0.263555081616047       0.462946200819731       0.144403974008543     
  0.258827036207301      -0.141817195209115      -0.255898518330790     
 -0.352610927821892       0.554162212158311      -0.242497460639094     
 -0.207398781884056      -0.348415849023754       3.504951125022641E-002
  0.444000691275271       2.889458882714927E-002  0.216488987968527     
  0.987343230238909      -0.970880991405647      -9.667072016314490E-002
  0.193478636795680       0.622424315539897       2.275832084078389E-003
  0.484746980168145      -0.293511766163408       0.777352715034916     
  0.134448787093983      -0.266057325691637       0.489502971786130     
 -0.212599977544778      -0.166553472267398       0.398501993876582     
 -0.474844524630671      -0.301294190325194       0.143662675186502     
 -9.502232206591256E-002  0.375829166746341       0.159662982963973     
  0.407308506131190        1.50726220364536       0.167587855568233     
 -0.156001622257131       0.498785884980826       0.377102792353721     
 -0.176479015628767       8.663401895090425E-002 -0.392380460435597     
  5.848111228603619E-002  0.543900393760083      -0.216945659665493     
  0.602320659709967      -0.324809499413193      -0.126736365195973     
  0.438071664266944      -0.811706105921765       2.720153519769023E-002
 -0.810708523801016       0.213994682824128      -0.414712581131864     
  0.304634392962793      -0.838292012846817      -0.314332563371033     
  0.447051547756038      -0.166718657975449      -0.403970337818713     
 -7.070927361611307E-002  5.351106767742618E-002  0.162214175823005     
  0.215088449210295      -4.858870452663643E-002  0.310039461400544     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.00286576646461       -7.47565775912131       -4.79757848384551     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.31917801190469        6.65105859973156        1.91886406545235     
**************************************************
     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
--------------------------------------------------
  1.847034630251656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88495128622192      -0.137073182298462      -9.580594127336649E-003
  3.873254481121589E-002   7.93251241070775      -2.602505991374396E-002
 -1.596640546721337E-002 -1.640211011459722E-002   7.85855150522196     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.753609949059187       0.173084822032966        2.85954191799183     
   4.72554978990112       0.114103452224747        2.75890439152150     
  0.980727434423488        4.12073075020254        2.69810311418075     
  0.648672157286085       1.331071778260812E-002   6.76729353108737     
   4.88158573422372        4.16445929499454        2.92613383695429     
   4.52585523764882        7.80039998392966        6.69445713295709     
  0.686916743814074        4.09489157278670        6.77233331500858     
   4.60683252037444        3.85545559317219        6.71665519887342     
   2.60403446728189        2.15469920595746        4.69878211179289     
   6.66017092679745        2.04444809017983        4.79307603493091     
   2.71434718652256        6.15228728358953        4.75864687330808     
   6.70171256060991        6.03169644682993        4.75284702619675     
   2.74890090239887        2.08877629351072       0.799439338276587     
   6.69096679546922        2.06383046721714       0.807326577174514     
   2.78329725381365        6.02789970489113       0.828187586535376     
   6.67548416033561        6.03011883258229       0.858408272865253     
   2.87684620515751        1.74064309486841        2.73956707950811     
   2.47226051149924       9.454095039016344E-002   5.04450682210957     
  0.698539304508890        2.47387683460961        4.56329700103190     
   6.44661294582888        2.22754204996854        2.72092700157488     
   6.97606590184434       6.775803890186988E-002   4.54615843126062     
   4.62462731789812        1.86829779622029        4.95890851821565     
   2.32181714888446        6.46007621948715        2.75328335351467     
   2.91546188566948        4.09299328189604        4.38807128474238     
  0.680846359977437        5.95608474596030        4.91597584732933     
   6.89613150892403        5.60337061353467        2.68510484294267     
   6.37125853616100        4.03272669140491        5.01826780569279     
   4.78454524813805        6.36686305500594        4.43135312236382     
   2.49460750869769        2.43537895480526        6.70576822140856     
   2.62530501308408        7.82460012485071       0.381250726371613     
  0.821474868548236        2.22830549814043        1.00393192699150     
   6.97961006958787        1.77121661930298        6.80142098779267     
   6.75867610680819      -5.005589161604713E-002   1.25342984547987     
   4.60238907359930        1.92916974523799       0.472870933095515     
   2.94158984725660        5.76557415917218        6.73597385246592     
   3.05117813496645        4.12641170273871        1.28036329927200     
  0.725144209136843        6.01638081601939       0.554202945534797     
   6.37092963784758        6.33914234076465        6.84060994265004     
   6.56718123584714        4.07840244948620       0.449407839781135     
   4.71914427247932        6.20863683406823        1.10615666827051     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.087596771038     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.322298157428404       0.687713283744491      -0.370543590285843     
  0.184397888527833       0.787441701093904       0.198539059340104     
 -0.424105175057982       0.302179963149365       0.516921219939019     
 -0.243825919858710       0.263965464185627       3.789513074545098E-002
 -4.875656029447402E-002 -0.433171648193450      -0.572702973675220     
  0.316587377497591        1.07196894503833      -0.123096094043024     
 -0.456241989159275      -0.234166964324082      -0.631664836995037     
  0.156051753761074      -6.847203705229764E-002  0.168808502769708     
   1.23304146462656      -0.613285117326685       0.485231147146133     
 -0.467845381550373      -0.179227952802818      -0.194745094913897     
 -0.200902170800005       -1.12565304301259      -0.636356737703852     
 -0.325144817747268      -2.642055855120973E-002 -5.164497643903485E-002
 -0.359036317597959      -0.258930935848644       2.444999923348268E-003
 -0.339862312331914      -0.385358516667537       0.224337906004946     
 -0.418622043092009      -5.584018810079547E-002  0.329401932421190     
 -0.151784782675129      -0.659615889291527      -0.460107292131001     
 -0.114459088371753      -0.275418630990413       5.865584691285389E-002
 -0.251691599974257       0.599745800717347       0.320389922145987     
  0.263586495599322       4.628415380138397E-002 -0.316155708327036     
 -0.356176017609821       0.409927208315901       6.879396279521592E-002
 -0.322366627913453      -4.161145414264915E-002  8.956024189418288E-002
  0.350036117126537      -8.158845749352966E-002  0.178723812950083     
  0.989492337560693       -1.00366053743677      -0.302355451915012     
  4.452866493894097E-002  0.760504671964372       4.754293519880073E-002
  0.513993598120381      -0.484181109621199       0.791812497195728     
  0.347438858678519      -0.202267042290982       0.351297213314433     
  6.090014977594080E-003  0.139190287506439       0.295918731305556     
 -0.511594557232077      -0.265181669127627       0.188736065031516     
 -0.266711787511286       0.346658581408788       0.228376553429432     
  0.159513231509095        1.56051717529326       0.219394680318938     
 -5.677066922215660E-002  0.383131469228918       0.336965126640448     
 -6.423634193827421E-002 -2.882476930647094E-002 -0.329397502878118     
  0.158718170781834       0.797684269731522      -0.204096746476603     
  0.959991573868381      -0.402109904469947       1.169611980047765E-002
  0.364431233946499      -0.865237961058937      -0.128079993811945     
 -0.835507912683004       0.355240457668119      -0.461169119729272     
  0.150774184755857      -0.632403693230706      -0.204822308780363     
  0.287477407754368       9.006240870815713E-002 -0.406596832986530     
 -7.837058562152846E-002 -0.282716841217530       4.393080202663088E-002
  0.133338859314112       1.436038248677929E-002  0.229100722857632     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.87526501604720       -5.38115538355415       -5.09071736226671     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.12988335982833        6.59069008154583        1.57201381334078     
**************************************************
     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
--------------------------------------------------
  1.847034630251656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89895605634677       0.293950018215678      -7.957052916312288E-002
  3.916392285737223E-002   8.06657833857374       8.396221203055215E-002
 -1.571090819278146E-002 -1.613964061632519E-002   7.73279755946522     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.793319684378376       0.374669598869829        2.55069279845600     
   4.89331237887508       0.560161603005061        2.32991242423066     
   1.01893717830955        4.48568929169711        2.45518914708669     
  0.567604106651024       8.061651544155081E-002   6.38734155435886     
   4.80826384305080        4.76521961556302        2.55978079892610     
   4.42219550994450       0.257373734693986        6.30093037191362     
  0.615504955539845        4.18296356317955        6.45149146396352     
   4.60922594814228        4.17784160878449        6.45039716393745     
   2.72665132075376        2.32675849803367        4.45093578851733     
   6.67499033670716        2.51125064478953        4.45882955229086     
   2.79520868825177        6.29656869658763        4.48766186636787     
   6.72502782456940        6.51468260494460        4.44372774192260     
   2.73043192496498        2.29446500677999       0.618163752899858     
   6.73218272607795        2.53365025849403       0.643926263519068     
   2.71411220714482        6.38591051624140       0.594945673704686     
   6.69066468536221        6.61358753458215       0.553825096988494     
   2.93431310350157        1.97247309089956        2.57928685426425     
   2.32903951601738       0.298157743873601        4.71903278688272     
  0.657751028013065        2.66608560739040        4.18904692143838     
   6.20838851464415        2.73973516772995        2.47726763168057     
   6.92823968010221       0.693857852439410        4.16121671241784     
   4.61793472223870        2.13169178378449        4.88553498774580     
   2.34682296309930        6.57943927929768        2.60594840439707     
   3.07513962423948        4.43829463825774        4.17279421876611     
  0.675194376647397        6.00020955552544        4.77126972863462     
   6.88121655788573        6.18337984832262        2.44887455127412     
   6.29442481723162        4.43634488064088        4.76337200359637     
   4.80394866123687        6.84519527601583        4.15477965070543     
   2.40672758785366        2.72694009519436        6.37726281581222     
   2.36891051123830       0.340597534243382       0.285218072218112     
  0.856112823641160        2.62670356337790       0.914254021192379     
   7.08080034356803        2.38351192048077        6.41602538484580     
   6.99224092766167       0.623884451186207       0.834882768581627     
   4.53349977618091        1.91523714869022       0.286917747806228     
   3.03712302867346        6.05783100401716        6.37241333402286     
   2.98425593909374        4.41857561172876       0.862277943851348     
  0.751934782301453        6.05443624777088       0.407683942687340     
   6.53111306611410        7.00559160461570        6.43005782714097     
   6.43479977330939        4.57266975356551       0.248952724261454     
   4.67686397482148        6.84004795187981       0.891874404134397     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.294285986514     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.08712723578532       0.602885745406682       0.477587179252981     
 -0.278063221186194       0.289787154153286        1.23292084480503     
 -0.527715917209798      -0.483975596970700       0.789371061000687     
  0.143883128008921       0.404467504662784      -0.160027714578398     
  0.660867042899405      -0.303258235152705      -0.219933943101178     
 -8.075378327445462E-002 -0.473436337800278      -0.196206622365137     
 -0.444095573807395      -0.191300440455337      -0.282988182303525     
 -0.416139598247486      -0.310725822857789      -0.288709488776689     
 -0.825085467930262       0.228791183097663       0.363516573986581     
 -0.409827261812845        1.01826798132626      -0.152886801187399     
 -0.759071976493370        1.28006098595774       0.141746510837823     
 -0.710863382597095       0.141545178941595       0.151906090561613     
 -0.911794705648322       0.374971060710836      -0.129351874684975     
 -2.890954089674285E-002  0.852036268898006      -0.952240273410171     
  0.131752622158418       0.393434798190376       8.343876454782718E-003
 -5.279901218840800E-002 -0.663253560752339       0.291319862763620     
 -1.073543230866639E-002  1.257248903112094E-002 -0.421337733219894     
  0.260058573273758      -0.564935659384532       0.221677136334132     
  0.944047830062938      -8.406544121399324E-002 -0.256575202682244     
 -6.614848279358139E-002  0.142411809420425       0.274068418385935     
  0.262653670710474      -0.980207900068623      -0.320030863987046     
  0.338278723827346       0.185228801999848      -0.384511682685020     
  0.342865217794371      -8.851907004923629E-002 -6.647152217620696E-002
 -0.153989465062622      -0.341332578971854      -0.114814262962900     
  0.345117778889683       4.959285834824344E-002 -2.448435840453251E-002
  0.216900024530187       0.410326979983594       0.500590127777789     
  2.989121101666348E-002  0.168889893333883      -0.130598341332345     
 -0.152788103950514      -0.265989406941442       1.010408946828304E-002
  0.574497600602382      -0.322449047303770       4.261782852522824E-002
 -0.107913551443069      -0.704219329418721      -2.574608564576937E-002
 -0.147999728000766      -4.925004202608980E-002  0.276618500226167     
 -0.279415291463090      -0.260686491103350      -2.247005215353077E-002
 -0.243359961481038      -0.407183143443051       5.247649587225966E-002
  0.849604455411967       0.817467067012464      -0.206912405053446     
  0.214315006696220       0.308343283009278       6.362100636270419E-002
  0.462766693849942      -0.118495827546605       0.279019656932974     
 -3.588288535917940E-002  0.203240090186413      -0.216784060609103     
 -0.393075542274913      -0.178364131600905      -0.493384092202130     
 -0.144036143026533      -0.709957363241473       0.325692090246874     
  0.356201736158873      -0.397916864130011      -0.323854785935741     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.1306685532523       -4.06622847497928        16.9914541867363     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.3942429300486       -5.38411972826021        6.07275686925245     
**************************************************
     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
--------------------------------------------------
  1.847034630251656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90528017830476       0.290809344312742      -8.445497688970915E-002
  3.915883429048807E-002   8.06636095689603       8.595503607541788E-002
 -1.572176476396882E-002 -1.615079345073922E-002   7.73814108679013     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.788142936780053       0.378041466609268        2.54805532205027     
   4.88842407634367       0.570515359163125        2.32665446552590     
   1.01654975750177        4.48730622158220        2.44710421975486     
  0.568390913324561       8.072729161492592E-002   6.39206863208587     
   4.80801329322033        4.76314584685917        2.55080941493635     
   4.42893763908719       0.254468460504170        6.30126217997996     
  0.620910998752816        4.18244171618499        6.45652265571569     
   4.61227151245469        4.18528817125659        6.44412778060108     
   2.72161670087745        2.32216732730467        4.46273292095249     
   6.67523543248203        2.51644716534799        4.45181746319676     
   2.78638091283285        6.29773034575539        4.48929713350628     
   6.71095352706334        6.52484302593461        4.42748035991921     
   2.72950192303954        2.28618935903019       0.621864927258469     
   6.74464977184200        2.53318843800224       0.630824604007955     
   2.71982445756227        6.38391684682935       0.613242973147715     
   6.69015110390543        6.62286382912749       0.543544249970111     
   2.95346301037402        1.98613274584191        2.58694067540873     
   2.36253076740011       0.314880488813054        4.70981878215797     
  0.655149427634382        2.67771348038753        4.17430210286903     
   6.23982176873689        2.71775850663377        2.49600227363722     
   6.94577221759619       0.681357560446113        4.16411743659366     
   4.61358993945857        2.13255447348713        4.86079880561867     
   2.35729670089730        6.60338344631912        2.59122187118859     
   3.06653796630615        4.38954692912985        4.19074180678423     
  0.684766632200377        5.97320996443645        4.77628511739194     
   6.91815897010328        6.18342213206966        2.46893454860331     
   6.29804055507289        4.41175757426355        4.79158848348039     
   4.81457814471016        6.80966465238935        4.17633808605955     
   2.40320725016175        2.70467113463471        6.34178077468912     
   2.37479578285469       0.339563300387543       0.268759354753768     
  0.856259877366986        2.64613353368651       0.927737179013485     
   7.06451202173514        2.33418760499539        6.40379038938761     
   7.02545156163438       0.633081651408422       0.838077863668047     
   4.52125277293411        1.90551909692126       0.301425236410062     
   3.07760638975308        6.07946533183233        6.39897332640708     
   2.96398396901567        4.40145192437426       0.854447438414582     
  0.748691661901464        6.07417760717248       0.436434266737023     
   6.56147264528035        6.98652823340767        6.43910250616806     
   6.44077639691971        4.55176321661934       0.253768832039320     
   4.68130306116116        6.83906140026507       0.893273047261339     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.278403040153     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.08240036438263       0.617280530761041       0.531539442000196     
 -0.212414127735278       0.231431230122989        1.32214751787753     
 -0.524411283628272      -0.450314069598125       0.989955691404251     
  0.202290361512105       0.319164219736609      -0.229003848594247     
  0.649833174153796      -0.415719812660932      -7.327089339491130E-002
 -5.890312062674095E-002 -0.408042531104635      -0.213466587154083     
 -0.514875529521916      -0.135107022622852      -0.351106835047649     
 -0.453603197342972      -0.349538970263313      -0.258332252739921     
 -0.741380552686938       0.264854820805446       9.476151268761482E-004
 -0.268887205363621       0.667746921961746      -8.652712061012957E-002
 -0.644550306021496       0.944601793328548       0.218749086009076     
 -1.616218415563119E-002  1.190191800444244E-003  0.389838503347613     
  -1.01973072231407       0.442509978972289      -0.150795706577684     
 -6.918164426918695E-002  0.842742443117967      -0.742755781716601     
  2.678852479213331E-002  0.436749888644571      -0.211224488305855     
  0.128555469714880      -0.812379501821913       0.672147087144424     
 -0.102227752784985      -3.574114216039345E-002 -0.289084154061420     
  0.134200308105765      -0.434389607474644       0.269284172730451     
  0.886540704144954      -0.186337958985126      -0.102845932378630     
 -0.233188132221189       0.318088044700022       8.812192829303298E-002
  0.158188608144882      -0.850730168677590      -0.325823901495694     
  0.416309389627850       6.065644379537444E-002 -0.229941643476429     
  0.454158332061914      -0.266783984615278       4.470747755499329E-002
 -6.120467248777834E-002  2.019894783878187E-002 -0.249686275572014     
  0.168664383613803       0.201759616514777       1.693195270413207E-002
 -0.161220418290629       0.404236176260833       0.300883004991565     
  2.924809343273206E-002  0.277535039948781      -0.265377378912158     
 -0.268535865132722      -0.162672503032250      -0.179683450419041     
  0.481904788814367      -0.250701021534695       0.327687836453818     
 -0.123616644422718      -0.597337455356545       4.559910947958958E-002
 -0.132430433879981      -0.240667389475574       3.318462017859118E-002
 -0.207980523629609      -2.015994312553818E-002 -3.535050677086678E-002
 -0.452311055161668      -0.439802106905596      -6.323797608203041E-002
   1.06540339066720       0.800208077271940      -0.305234949537120     
  4.270852297314649E-002  0.275047623415262      -2.986228609669163E-002
  0.620410714486635      -9.200508000029925E-003  0.269265355287151     
  1.963213990286930E-002  9.803446673245227E-002 -0.441403692979009     
 -0.584180940551932      -7.633436239478977E-002 -0.766675776828646     
 -0.182204142120546      -0.690057339140664       0.320941380184987     
  0.478144057468935      -0.388558687325344      -0.208894042731062     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.1819551372643       -8.06797873094352        14.3670440756030     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.7976067213961       -6.42176037446809        7.59213832562314     
**************************************************
     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
--------------------------------------------------
  1.847034630251656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91219969118902       0.286949362198525      -8.844236245538453E-002
  3.915731470438320E-002   8.06654468700399       8.714990220305018E-002
 -1.573349213028803E-002 -1.616284084325569E-002   7.74391321329842     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.785419588379056       0.382749531178286        2.54600523017576     
   4.88385831411988       0.580513327720040        2.32656110121106     
   1.01404540285167        4.48879771284903        2.43987654830347     
  0.568941175192816       8.137069972772318E-002   6.39709673861262     
   4.80983711141734        4.76060505079032        2.54198862593814     
   4.43504756685934       0.250060254898370        6.30175134516185     
  0.626229009663199        4.18197029550238        6.45999039132763     
   4.61496528009932        4.19275614520562        6.43754424383482     
   2.71400877788424        2.31893858848051        4.47249784065924     
   6.67452666606255        2.52353688880585        4.44588861273273     
   2.77536316983882        6.30376205981937        4.49315425025145     
   6.69737651308399        6.53561280169371        4.41448135120564     
   2.72405650815427        2.27965467146877       0.626279162319080     
   6.75611770857563        2.53586048749799       0.613081680553030     
   2.72644167235538        6.38399939047457       0.631072796767207     
   6.68927406520448        6.62728109268076       0.535728134293767     
   2.97089507102450        1.99972343759067        2.59070204040362     
   2.39903000188775       0.325821999486306        4.70507183297701     
  0.661787068028748        2.68733517155331        4.15785352721591     
   6.26816747744559        2.69970339566157        2.51723951716948     
   6.96977478539835       0.653709853596410        4.16233695924057     
   4.61747668027189        2.13209895228882        4.83439719282955     
   2.37456767152322        6.62210192640864        2.57554268754866     
   3.05637005460652        4.33911521963709        4.20525647452391     
  0.696744584099014        5.95042905343143        4.78185746123609     
   6.95426272384628        6.18965276482579        2.49200926065932     
   6.30503815706778        4.39094446520924        4.81543406411946     
   4.82326895557624        6.77252774040201        4.19756923819705     
   2.40608036442157        2.67814747193334        6.31047851023141     
   2.38083690909422       0.330221318757755       0.253991466721413     
  0.855839655552248        2.66023006422482       0.941577331603755     
   7.04747898615012        2.28358692013219        6.39260019079070     
   7.05181346401122       0.631922857159691       0.843866834467991     
   4.52692293516556        1.90581706610426       0.309982649339368     
   3.11727956773897        6.10644154101715        6.42550161139883     
   2.95247736821065        4.38491608294923       0.850196140064779     
  0.746317629785830        6.09590957348937       0.460617089173438     
   6.58346234084393        6.96782922436743        6.44099498923714     
   6.44432967745509        4.51899822750141       0.261946570934823     
   4.69158124416010        6.83083898048683       0.889090162801232     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.229203029048     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.03587278794903       0.597540106223272       0.569775232506222     
 -0.133809364316084       0.199850788299532        1.33286238363172     
 -0.487918101588097      -0.382251691095545        1.18887593742884     
  0.231629123897010       0.193783871367256      -0.279573211690323     
  0.599509928833361      -0.534069378436404       6.212540249916760E-002
 -1.255480552398314E-002 -0.290196316109373      -0.189082104602438     
 -0.533616001296938      -7.999674690584839E-002 -0.424993811269370     
 -0.512434203457572      -0.392909349914635      -0.225386419750788     
 -0.524586150621041       0.262631909399472      -0.409724481842894     
 -9.357587364189292E-002  0.148613658501231      -3.543735203193230E-002
 -0.515441618807491       0.630244872590074       0.255092476377977     
  0.619409944310817      -8.295818354077177E-002  0.612966341128143     
 -0.804724481703070       0.428489386160629      -0.199278279962020     
 -0.156928554902467       0.630725517707108      -0.460271461949841     
 -2.328338579311917E-002  0.445602145979865      -0.445650604347097     
  0.286524198224607      -0.848030740039084       0.934432034701668     
 -0.185611710121804      -0.107275015146228      -0.233369884043406     
 -1.055647744880150E-002 -0.241619784261329       0.280052938624026     
  0.787324554208047      -0.293225090277984       7.323552198915799E-002
 -0.346536650368684       0.444677276038024      -0.177217841384198     
  1.961652115032529E-002 -0.540650640329310      -0.308177991454869     
  0.392871650544451      -4.686409296898302E-002 -0.100144919187901     
  0.509443424512778      -0.387954041034355       7.882683590364022E-002
  3.297375152222070E-002  0.312361502945734      -0.336824926225174     
  5.854779791395338E-002  0.300329142032651       7.717809308289751E-002
 -0.475021785641463       0.339647900018975       4.549622092525168E-002
  6.707545240826535E-002  0.370968639558978      -0.346866523307547     
 -0.448984480391272      -7.165233514489767E-002 -0.348578857550359     
  0.307671844083297      -0.115579282986324       0.727074092262462     
 -9.246024614039522E-002 -0.418762415202547       0.128554227381040     
 -0.158130693093027      -0.413135876971403      -0.205845941392455     
 -0.121347927547148       0.228002386627176      -3.344398223761722E-002
 -0.604193357991888      -0.325994557902887      -0.185201532022217     
  0.994112433255262       0.769530261424441      -0.328886796718714     
 -0.140529160198614       0.172464810384167      -3.765129711549376E-003
  0.691149918557668       0.123274894535106       0.218946865433159     
  3.123107273139421E-002 -5.651877143222565E-002 -0.633577028957741     
 -0.678654811541047      -4.523131968574279E-002 -0.885526291341528     
 -0.169930839263305      -0.560941615904297       0.285958411427169     
  0.558959859985852      -0.348385930746133      -6.010092503822907E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.0374861033255       -12.9542419301535        12.2157124252833     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.2693806785889       -6.99722224312610        9.37801308774209     
**************************************************
     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
--------------------------------------------------
  1.836350760272665E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89538943725588       0.101135794487423       2.110149676376304E-002
  3.862273527303564E-002   7.90006014922918      -4.998285480731773E-002
 -1.619254382730938E-002 -1.663441952724087E-002   7.96985520191634     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.873063159747354       0.904822965333572        1.98561477130593     
   4.92332125010709       0.873854789991907        1.99139550211061     
  0.888931688884937        4.73802707703288        2.00726029148564     
  0.678625227822040       0.544059877553252        6.00725641140227     
   4.75965642273039        4.78567953872954        2.02198417342375     
   4.56728332172665       0.567703920171931        6.00128914161737     
  0.656067885078357        4.51632822871124        6.06137862010472     
   4.60896595884030        4.49232370524990        6.02112266261140     
   2.70375095269061        2.63909868773418        3.99919629530214     
   6.71862248465212        2.73106673333930        4.15776647509614     
   2.78191246149861        6.62779328242530        3.88755464200379     
   6.74375874356759        6.65373191968131        3.99905524653103     
   2.73175614731441        2.62620867985155        7.95015088269536     
   6.66858353134528        2.77978253933624       8.258007546920838E-003
   2.79420863392117        6.60704169187435      -2.328893343708313E-002
   6.68026048431434        6.66160149100147        7.93758524537317     
   2.98185859592157        2.33246377132154        2.04648437362969     
   2.43219586670462       0.641559114920337        4.29732882387333     
  0.800323877368765        2.86578314555207        3.68471288875164     
   6.24330975261662        2.93066468530429        1.84232548760659     
   6.92815935884693       0.838023242179536        3.75367175346690     
   4.66710307744781        2.39047656026611        4.42658536570738     
   2.53318165992980        6.71977418443019        1.91122885958437     
   3.16112027615496        4.69636474424850        3.62692702608402     
  0.827130130048161        6.31077347604098        4.25992857797488     
   6.89862310384136        6.28070895232293        1.98821596515421     
   6.42601509267192        4.62712207091481        4.29481235288923     
   4.79663085069664        6.88940515612261        3.55735783344237     
   2.41572790845612        3.02425002387484        6.05654655868588     
   2.37539661325953       0.672949935235672        7.73009720434290     
  0.697756610439261        2.94165843507700       0.473066965559996     
   7.24856448487909        2.49247961624742        6.08339713787197     
   6.95530081856817       0.839533564930051       0.375900377544024     
   4.78880680198788        2.39539398172849        7.56710961073262     
   3.12342299681862        6.37330214805164        5.93425749286208     
   3.10245144081902        4.62970572902266       0.230040152433833     
  0.687027827901827        6.31103367711107        7.66873098403175     
   6.55027093725276        6.99914153571805        5.88047556125106     
   6.47066267593580        4.71668379751003        7.53288319001564     
   4.74927010927394        6.92181014500641       0.207856309810571     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.420519443360     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.870197000171930E-002 -0.310534969747268       0.222452778874733     
  5.769392589487900E-002 -0.519429002584641       0.288698619629275     
  0.183794468975739       0.269092876472584       0.215498194885246     
  0.202507352507488      -0.931635767326088      -0.230271770104173     
  0.598708370591185       0.701754786703733      -0.285291933997620     
 -0.114186995952005      -0.374275695815642      -0.361072755172566     
 -0.324195633735364       0.674625135250183      -0.513880172403903     
 -0.257019733694017       2.462613280407435E-002 -0.509521700961558     
  0.644089281722637       0.279802169872883       0.394871535973911     
 -0.425274564476636      -0.266153153330884      -0.883138454390404     
  0.312552037671340      -0.232146721533626       0.528530381148044     
 -0.216429570163244      -3.319171501463231E-002 -0.811053862949685     
 -1.195015283910177E-002  0.359108481247615       0.619253558307434     
  0.712720848327523      -0.488244534528141      -0.123930449890825     
 -0.232051179370686      -8.987483303998187E-002 -0.130009522795764     
  5.049376084954839E-002  0.236534312656059       0.213676627545922     
  0.226917980662992      -0.113854337446154      -0.563946368796841     
  0.187102432622540      -0.128603374187923      -8.348859076946449E-002
 -0.114721192808078       0.350726352471344      -0.234198526934073     
  1.764342874419567E-002  0.290066935838225       0.531266263398929     
  0.208516929645578      -0.418954286415981      -0.306165817267872     
  0.195712338449988       0.190107966624194      -0.207087425679309     
 -0.683467376948727       0.616773544541719       0.140137030934051     
  -1.02228510966795      -0.339783772344571       0.762957066280687     
 -0.344561454656511      -0.170810143769502      -0.230563908613314     
  0.223039974397105       0.131483682805445       0.258959558651711     
  0.172300485963459       0.159923884617091       0.190424913243014     
 -8.382057366462027E-002  0.392985977126232       0.541180468495834     
  0.398188512079482      -0.458884135767740      -0.648500525119431     
  0.384817124390480       2.653490358779200E-002  5.154415108070364E-003
  0.112829947074870       5.446952966929411E-002 -0.318090553643162     
 -0.789932688971271       0.436093942854425       0.679954364793500     
 -0.118491986393477      -0.484538604396536      -0.234025369980571     
 -0.232607761820348       6.538589304812835E-002  4.047194870481587E-003
 -0.128987438986680       0.233592074098828       0.175035977014387     
 -0.418251872479224      -0.136844000292420      -9.225871159999795E-002
  0.835828424638827       9.515481544191141E-002  0.154114486727883     
 -0.396240804195699       0.366423819499965       0.481946510446628     
 -0.215990832866457      -0.756957179061264       0.370527025331624     
  0.415410608802222       0.283598406512920      -5.282930578576089E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.51829747555034       -4.86871101294282       -23.8609410469829     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.65604281987442        6.76660386704912      -0.451301693341187     
**************************************************
     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
--------------------------------------------------
  1.836350760272665E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88270871779677       9.524307716139575E-002  2.011184710883991E-002
  3.863124197169582E-002   7.90372852699646      -4.534245909199423E-002
 -1.619199075859213E-002 -1.663385136592401E-002   7.96958298541787     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.873890410065984       0.914510498349058        1.99621428288105     
   4.92240196668208       0.874366833992037        1.98157591510764     
  0.877560937084037        4.74691557389545        2.01613208722340     
  0.665908493409454       0.544557370024634        6.00065390821668     
   4.75690708134951        4.78365341223534        2.03484776814950     
   4.56077700906551       0.568413033061973        5.99815750526830     
  0.655277198569378        4.51878230226825        6.06191861487037     
   4.59933704392291        4.49127586159678        6.02855097224300     
   2.71154446452154        2.64579020488541        4.00366371910445     
   6.69373678195286        2.72802337702180        4.14836414956849     
   2.76773278608884        6.62842400846563        3.88694255296834     
   6.73122410941884        6.65088880442091        4.00437028894603     
   2.72994556388102        2.61172890828021        7.94741909573311     
   6.66949730520444        2.76344995625721       2.035727172116808E-002
   2.80793180585193        6.61853235006219      -1.788601861838139E-002
   6.67674045590257        6.65465569063293        7.93784901046687     
   2.98533655394908        2.34350859577524        2.05983246730813     
   2.41592699499648       0.677623135426051        4.32221225464539     
  0.783409328068845        2.88574522386011        3.68930733704749     
   6.24915668250943        2.92319144390074        1.84310312496994     
   6.91387424408419       0.826082959155286        3.73940898945948     
   4.67868807531947        2.39365749390805        4.43549692427604     
   2.53858642834922        6.74821280442031        1.94297261693899     
   3.17357479100626        4.67470705221083        3.62398353355728     
  0.854626392139241        6.32797310794452        4.27145676455636     
   6.86359258654177        6.28715572997882        2.00470173619649     
   6.42527077493483        4.60611361431189        4.28601248202110     
   4.79818045786196        6.88127686355999        3.55315395107127     
   2.42020523150571        3.04572081779879        6.03266613806293     
   2.37935513535556       0.683802534960542        7.69790303242238     
  0.719802374833855        2.96336183677060       0.449054597924858     
   7.24563387165924        2.47338863153404        6.05972073940018     
   6.93483282183523       0.875778072185573       0.382486567028821     
   4.77908897242293        2.38236731090740        7.56826479999288     
   3.14563407648816        6.35706056522583        5.94594007167113     
   3.10238533127538        4.61908125674024       0.267748193472741     
  0.697381701827615        6.32720968679678        7.66426073734256     
   6.54075868006785        7.00440235947335        5.89002613855101     
   6.46308399674714        4.70438170840069        7.52886012142044     
   4.76240111809240        6.93945999960221       0.185578074622113     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.332708917405     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.145183493687904E-003 -0.248251881971467       0.210125344309683     
  1.994157728204107E-002 -0.614029627448550       0.308479051921007     
  0.274965286544503       0.190407320904534       0.113542623491916     
  0.301756105701785      -0.969192960240601      -0.176762629726159     
  0.642808678611486       0.646925912460325      -0.450860323982502     
 -0.135903979335796      -0.423569142022094      -0.318780905488032     
 -0.338072543977926       0.595758913309033      -0.458441215282416     
 -0.178033457614884      -2.967085822589578E-002 -0.457466047453814     
  0.444857240566620       0.331933293712373       0.376409517873877     
 -0.224116225099701      -0.421382524279472      -0.830329523813743     
  0.638586977154019      -0.129190242316687       0.706287847384543     
 -0.249965321299162       1.888189889034656E-002 -0.770038916285721     
  2.992011872853082E-002  0.672462358064161       0.545109495404026     
  0.623502403178476      -0.187027581489134      -0.488312803843963     
 -0.341072774510800      -0.222572321503999      -8.606300064507191E-002
  4.552016872759412E-002  0.264132911423431       0.187792750947907     
  0.175435520179290      -0.284078596142661      -0.483563421218024     
  0.333657095305771      -0.262120998916409      -0.235714118477941     
  7.752396262760419E-002  0.294611549148889      -0.344473904851983     
  2.317925623452982E-002  0.389157267766700       0.644361526545522     
  0.237926074801923      -0.284346409048602      -0.313244823302275     
  0.125356667582262       0.173215957552938      -0.288707826562988     
 -0.719142655813191       0.599875297247900      -1.990239119128002E-002
  -1.22547212652424      -0.288166880612721       0.884997282021036     
 -0.540640009255773      -0.251928840502726      -0.278053948792598     
  0.481698948984369       8.585477956698757E-002  9.744144235992971E-002
  0.145636282687935       0.409970772121216       0.244849360082851     
 -0.335493779136948       0.426471476431290       0.637541450509911     
  0.482388669998791      -0.462151502557931      -0.537369768818198     
  0.404459413347561      -2.395135625723162E-002  0.173555877524064     
  3.003292114908596E-002 -4.160349137064601E-002 -0.197265992098276     
 -0.936177619802328       0.608624105867819       0.861704252054569     
  7.548390893662626E-002 -0.771020147332630      -0.199410777019169     
 -0.220281853763367       0.106390759157188       8.406768750534101E-002
 -0.261838047316741       0.346479494488565      -9.155581840680942E-002
 -0.433741549134140      -4.901210538808645E-002 -0.232867405538096     
  0.736542609346350       7.707881854028782E-002  0.277971231652747     
 -0.337493789561025       0.278051424486800       0.341777697140164     
 -0.158357663006899      -0.833466847581506       0.421581391097310     
  0.286211029624277       0.262398465327222       0.137293683609363     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.21726975286344       -1.04561629345115       -20.9951870509585     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.3139013030617        6.87762644936660      -0.859603721856386     
**************************************************
     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
--------------------------------------------------
  1.836350760272665E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84537513807266       0.195074509230855       3.759996118785953E-003
  3.910896572303198E-002   8.06303171328673       0.102593167152926     
 -1.584137789192891E-002 -1.627367068245310E-002   7.79701381893848     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.832085003753500       0.928556651165504        1.90094867030170     
   4.69365215732238        1.02192386053408        2.03493314763251     
  0.869499305818454        4.91590936242240        1.97586138089316     
  0.565682356110416       0.546764522967805        5.85567756454893     
   4.75074560179350        5.06785495482640        2.00302120263656     
   4.44559133059075       0.732379421509470        5.91585861554684     
  0.478555336485680        4.74528793369914        5.85670489998396     
   4.42736340878057        4.63414724132482        5.85672677177446     
   2.58371020956517        2.87484576612678        3.86172423496407     
   6.54041600602587        2.92653892928008        3.85094583806336     
   2.66180178480051        6.93130047860864        3.97663968477321     
   6.55026548644379        6.97580811135759        3.98242738914333     
   2.61740393105503        2.85825653334437        7.81011914604297     
   6.52615074850580        2.93123806048447        7.79858417701491     
   2.68467239755619        6.81223968308863        7.80830352347869     
   6.57634255362014        7.04254034985279       9.299930649686819E-002
   2.93416381343943        2.56326547485034        1.84776612083641     
   2.42230339753565       0.832499656290845        4.14657958077514     
  0.741550998638048        3.06406459376208        3.42057023136825     
   6.22779293125805        3.33964229739349        2.01814039748006     
   6.86314931486396       0.971711819124027        3.53993286602804     
   4.48710272107310        2.59259180387270        4.13179326307423     
   2.28166580239099        7.13158635483897        1.96378205789171     
   2.89235788470475        4.89738194769734        3.60282190618299     
  0.748060663465002        6.70836780820322        4.35082223172917     
   6.80656410996767        6.66591274098695        1.95707695700487     
   6.25255786683348        4.92691941990138        4.17979948827511     
   4.67964065392862        7.08296986661669        3.54807846133639     
   2.30329123480176        3.20534891933056        5.86852399195374     
   2.19411596032374        1.01255430114988        7.49367826052118     
  0.630948904203261        3.25413405772752       0.254821691598609     
   6.80583128322502        2.61303391892247        5.81864336932894     
   6.88328449889725        1.20139011604194       0.419421703707665     
   4.61809744961274        2.46834581744908        7.52839917703836     
   3.15490254918470        6.75856499391936        5.86440880048992     
   2.84523912621558        4.80774825337467       0.171230439546386     
  0.653104464984645        6.58299453718381        7.51287522896767     
   6.34025608489038        7.36938255931196        6.03411020001907     
   6.07420117172373        4.80550122536211        7.48846971905143     
   4.52576390718381        7.14310392107170       0.318813867839227     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.945786598590     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.114606275682695       0.381174870711517       0.289897840031713     
  0.639303643036665      -0.240031896492917      -0.410854965340805     
 -0.169802443938736       0.480138188320086      -0.458064052593005     
 -0.324597912863862       0.729672184599491      -0.450535757376626     
 -0.385537900745028       0.654810740350903      -0.361391130140678     
 -0.225343900851823       0.502777055228509      -0.490325867240759     
 -0.292107178817526      -0.558113420969871       0.538564164579489     
 -3.239992375687487E-003  0.100184380719781      -0.176175844227065     
  0.535530665002170      -0.325205924649528       0.273072132386597     
  0.248402187562940      -3.474786084784970E-002  0.780155558739210     
  0.422568019939170      -0.303124709884084      -0.628485098383063     
  0.533986573707379       0.184662928030410      -0.265847776777283     
 -0.647193246129239       0.185832402045044      -0.917485820212208     
  2.507043686785673E-002   1.20422571107841      -2.573484723220557E-004
 -0.901189594708703       0.220496686599412       0.255144968851488     
 -0.361138562487996      -0.504016010465377       0.280894718917380     
 -0.311611594728722       3.795516571830408E-002  0.591056665148979     
  5.957308993571780E-003 -4.674413484306610E-002 -0.170018183845834     
 -0.372014792537272      -1.769711434478687E-002  0.721889787161082     
  9.724981510834514E-002 -0.806441706155483      -0.591647858964645     
 -0.669740367916987       0.245518318775280       0.106048222323306     
  0.323232055145019       4.545108870320879E-003  0.231262217036980     
  0.262766452656453      -0.412830181749860       0.291508065809614     
 -0.309531945986397       0.140048167541600       0.218881359277621     
 -0.562411319558413      -0.725961718029477      -7.814686821917390E-002
  0.332341570228212      -0.248366288638739       2.644698972480864E-002
  0.571550783889475      -0.238931464759623       0.492943003922956     
 -0.805852507080379       0.650265890264756       0.326734529303865     
  0.276189696602439       0.102392736645867      -0.273267939198077     
  0.585287715604247      -0.771670158708154       0.102010520777604     
  4.822441683923521E-002 -3.276593602360249E-002  4.540500723926002E-002
  0.306167910753841       0.282917381448340      -0.325922968144358     
 -0.289774556233692       -1.62268955164215      -0.290848393348036     
 -0.737977808962356       0.251255226939424       4.593839524924562E-002
 -0.546886761374143      -0.318921395239370       9.029287342399323E-002
  0.449121871328436      -7.288598150087402E-003  0.521807991642088     
  0.271324331060583      -0.142504942250370      -9.984193439856198E-002
  0.146146732266720       3.586026461871066E-002 -0.768489898643542     
  0.712605702344632       0.120064779440023      -1.048490857978690E-002
   1.31742179450811       0.789662581062299       0.586781217624287     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.9871880524911       -5.05281455572905        6.94818960613174     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.8143276428810       -6.76569678484012        4.93160658404010     
**************************************************
     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
--------------------------------------------------
  1.836350760272665E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84611860663104      -2.012269666521972E-002  6.648782008174997E-002
  3.896862312866295E-002   8.06368858798015       0.173600984050208     
 -1.586052679792462E-002 -1.629334214000648E-002   7.80643877467094     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.667577237971364       0.892072017774354        2.07900125762922     
   4.58308939171227       0.683518894841557        2.15650145860076     
  0.749117546627764        4.77466150342868        2.20309823901308     
  0.378660902682646       0.517554004870678        6.00275096731983     
   4.64315762084003        4.83858594027181        2.13440413399022     
   4.31012976589443       0.480419024284732        6.02585987111906     
  0.378448123125082        4.54720817225000        6.07507779287605     
   4.33998211458202        4.49485121859327        6.02172968013014     
   2.50499015761796        2.54056445508785        4.13523686495255     
   6.39666472418541        2.55599316474794        4.08853424479102     
   2.47659357888537        6.65215757003829        4.21154184928693     
   6.49897249135748        6.56948871354170        4.17863480062616     
   2.47970864034405        2.56445576378000       0.128546885098235     
   6.45945189280564        2.61727121857021       0.167541936715182     
   2.52072161542385        6.58721671128038       0.255827351551403     
   6.54413907376993        6.57199135956422       0.284440103029627     
   2.76019341948763        2.32699890991345        2.18745722634001     
   2.41460482479529       0.440459162744766        4.38900776830502     
  0.582133020366290        2.73305474287113        3.87449404781482     
   6.04637142112706        2.80207329204131        2.24340236764125     
   6.68813136755208       0.374910440661563        3.71979408032657     
   4.43867795690822        2.35655897650298        4.50253903623687     
   2.00443266250307        6.91783227733187        2.36437826624913     
   2.75392153192933        4.72633194924010        3.97519509282016     
  0.594359304261510        6.44571072021408        4.61939967138106     
   6.75341447173745        6.07854427772001        2.23966975567964     
   6.36431512748284        4.64518614666608        4.70577673085214     
   4.50801045896564        6.69978751419796        3.76565515544367     
   2.28763090047242        2.77657945931690        6.09144214359400     
   2.22525113074294       0.460299913605143        7.72470435042596     
  0.603047750848063        3.03709195139695       0.495612365121742     
   6.74233463705474        2.27775918740569        5.92215850507796     
   6.80460836557084       0.723066029763648       0.374956522399505     
   4.52211454922142        2.44613093604167        7.74819661561198     
   3.03750916610144        6.50990113417024        6.04971477576255     
   2.89985975783998        4.79626387754889       0.467085787372647     
  0.591251645189688        6.36834378397693        7.79014257899523     
   6.19610221964416        7.06482582672180        6.17641011517282     
   6.27585173102539        4.54773926989341        7.59356610626057     
   4.63503339279014        7.13578593976896       0.603947356117884     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.766221378544     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.296384843615288E-002 -0.501081943508421      -0.102088645378455     
  7.303537056624369E-002  0.192782813090023      -0.251774791977157     
  0.736699838972266      -0.576758781707820       0.199276556321047     
  0.365807681391762      -0.624457884439222      -0.342118902973435     
 -0.539166876112474      -0.536247034398002       0.284693381600592     
  0.271967324944527       0.215923556475126       0.701809747807890     
  0.436939357058027      -0.499040358523334      -9.538071028710056E-003
  0.276129267678251      -0.266348515277853       0.157391417353359     
  0.282918773257664       0.383148745611920       0.118701489578799     
  0.289511392747796       0.171754413932427       0.662574087703649     
  0.938510700078658      -0.387454307005730       3.944102017716642E-002
 -0.196421084620586       0.156990514069342       0.896700410511716     
   1.17468268472396       0.165352066645644        1.09062681588869     
 -8.733232062837765E-002  0.154629634494749      -4.668036350315100E-002
  0.564955132592357        2.10155245377217      -5.834851744556978E-002
 -0.673498826214105       0.997525684981080      -0.282401162613880     
 -7.948584356684912E-002 -0.119475033359267      -0.450411054587938     
 -0.446942036300510       0.876760912470191      -0.455580644941717     
 -0.197525565217490       0.146675307444629      -0.652618712931226     
  0.164662955540226       0.297277793373105      -0.149347457330971     
 -0.317479681507848       0.777989976292938      -0.393154011227375     
  0.279673829999602       0.271276371320718      -0.630182350197295     
  0.452026356895266      -0.251965102024456      -0.224060893775944     
 -0.347324437642630      -0.403911671185999      -0.484754372497617     
  5.155749365262589E-002 -6.571379746388434E-002 -0.120971121311088     
 -0.421922706722878       0.277542836602292      -0.225193716463143     
 -0.490918867106075       0.212716782482723       -1.26722331758779     
  8.952118009259728E-002  0.401071228812940      -0.122956452003223     
 -0.402742921257709       0.444953122784787      -0.641218367808704     
 -0.100842852176404       0.423533590389504      -1.752594921165330E-002
 -0.188741574577340      -0.342484636794763      -6.597919063472721E-002
  4.741041117090158E-002 -9.706529667944268E-003  0.875087354283490     
  0.200069956765782      -0.183545396717333       0.605138795424628     
 -0.905528961151997      -0.479515290085122      -0.180341322903660     
 -0.367230822050945      -0.690847178875510       0.417828268501004     
 -2.319721451116884E-003 -0.889443489974009       0.237277324129116     
 -0.370367744187525      -0.412505227209485      -0.287585161170707     
  0.431690664647529      -0.362254547443713       4.793942601260723E-002
 -0.522268182003448       6.675681269064418E-002  0.713924057893263     
 -0.320223730543217       -1.05450982702457       0.333327902052851     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.5360079683072        1.23401418773819        5.41366770641486     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.83364149337931       -12.9082838652812       -5.96056659473044     
**************************************************
     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
--------------------------------------------------
  1.836350760272665E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84728149760343      -1.738037772822057E-002  5.904630350325357E-002
  3.900305858903159E-002   8.07036158159180       0.172662544353295     
 -1.586027919479775E-002 -1.629308778007153E-002   7.80631690616863     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.666561722180666       0.893124066103096        2.07869072683860     
   4.58277517031488       0.690209102738101        2.14567792828208     
  0.747852704169760        4.77518857009067        2.19675926792892     
  0.377974358031932       0.514413395974813        5.99662595214674     
   4.64518260017130        4.84510876024674        2.13581136950596     
   4.30373981254477       0.487255155724386        6.02438000176517     
  0.380916883887690        4.55291935657449        6.07894664019970     
   4.34869267687456        4.49853222092285        6.01911498164280     
   2.50920746539594        2.52848026191533        4.13248926071668     
   6.40081360173163        2.55959788572870        4.07663674050764     
   2.48099103372354        6.67019992657271        4.21437260337787     
   6.50017472292765        6.57414708742375        4.19700653600558     
   2.48410167240538        2.54364320021973       0.133644716641972     
   6.44905328781548        2.61397155932930       0.165580442856619     
   2.52430668413066        6.59056937900831       0.252314403632528     
   6.53981569507506        6.57976828792005       0.276689692173678     
   2.74588364849012        2.32931759459369        2.21132804644708     
   2.39490310529695       0.452335154111779        4.37515808279574     
  0.591509194135149        2.72603305171705        3.86949744997021     
   6.03538368677708        2.82236482122788        2.23077828068413     
   6.66988120704047       0.392901320893664        3.74172761548610     
   4.42478921828596        2.37422679326159        4.52032846339602     
   1.99524655365239        6.93403772289061        2.39886988860628     
   2.76877157555096        4.72137405668473        3.95390918866633     
  0.566682527467151        6.44069459102278        4.61792692707854     
   6.74502250877304        6.09093431387993        2.21029713849688     
   6.36342372297207        4.65148990635750        4.68730182855933     
   4.53472894953733        6.69905172840439        3.76861988548069     
   2.31517994248065        2.80271736663461        6.08727050079766     
   2.20248824813175       0.433381310524902        7.73069138319182     
  0.614706823820112        3.04639657166433       0.504620333284234     
   6.75294652120304        2.29833150401757        5.90573322593554     
   6.83036174865231       0.740205628022245       0.392903505330593     
   4.51643254288831        2.45886659067475        7.75597131366885     
   3.02398869360792        6.52323805325472        6.02072174635656     
   2.88297610415001        4.81418766284791       0.474633484613352     
  0.613681125026338        6.35961918305911        7.77960506351577     
   6.20579400546887        7.07792098478367        6.14829919626008     
   6.29900916895854        4.54089963245526        7.56498540505951     
   4.62155817655521        7.14676902863338       0.629079830184595     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.690273305074     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.108025668237502      -0.549349074903251       5.942173148972173E-002
  0.105258878352819       0.124403867617709      -1.825867458755199E-002
  0.766103487015822      -0.485778330129860       0.281773690253457     
  0.302479246080024      -0.570815428420412      -0.333465363494375     
 -0.631667905076562      -0.477364533594062       0.368269610779066     
  0.257300931241925       0.153544249507388       0.561490759985832     
  0.570797041855310      -0.627149733307394      -4.498706132997114E-002
  0.112980921426237      -0.267531501860325       5.731404806711769E-002
  0.167536672727211       0.668642668843316       0.268900916638101     
  0.247466090725427       0.172866376138248       0.673766646340304     
  0.704351332955004      -0.751018651677193      -0.183681485981828     
 -0.262233676955771       0.268049374858924       0.480519198485335     
  0.991103544530752       0.412949861545819       0.957120784820304     
  0.257017210305939       0.388828888053817      -0.109396336609767     
  0.469313942964063        2.11856791188352      -2.305391371388109E-002
 -0.430879831269531       0.860308594545170      -0.289517392379709     
  0.106056309081259      -0.222380303338849      -0.687075827495592     
 -0.304162734640683       0.879910444511960      -0.255101339116250     
 -0.248235092905886       0.169593504428587      -0.611736626711801     
  0.207517490757404       0.193798820432610      -3.122717827225138E-002
 -0.246182769756815       0.736677361280394      -0.522783060545108     
  0.457724619526565       0.131540634162037      -0.692603638861442     
  0.439766482442991      -0.254910313743666      -0.520099014595825     
 -0.366527859475043      -0.219909000937976      -0.408073723508115     
  0.279818450282982       3.932249936953273E-002 -0.152649957817815     
 -0.309178381297363       0.274781773204344       9.457676724718773E-002
 -0.493198316687646       0.142237404295208       -1.24358398296547     
 -1.403955471679684E-002  0.504088611411286      -9.815626786014474E-002
 -0.494341085240142       0.282706042698288      -0.554954881782685     
  3.277536933753734E-002  0.721015194530750      -9.418697753492199E-002
 -0.270755519952831      -0.458694391059933      -0.139308736835771     
  1.911626614065342E-002 -0.152356589179749        1.02855862235410     
 -5.200449331375601E-002 -0.297400356359721       0.376426153353907     
 -0.891423443324053      -0.630072589086059      -0.189713920441464     
 -0.140328488362825      -0.684012616250485       0.782480376849742     
  0.172760021074503       -1.03015472812442       0.240605800804316     
 -0.592092662455578      -0.339135567503400      -0.212752325099379     
  0.236681363729407      -0.335768735442732       0.359353953673915     
 -0.704321296250073       0.131608176678133       0.807124357884933     
 -0.330629315720005       -1.01470054473791       5.467613842077150E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.3650302284090        2.18690483903654        8.13136660541467     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.39235022880788       -12.6901063863785       -5.44746875543513     
**************************************************
     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
--------------------------------------------------
  1.831401564553052E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84942429162481      -1.405923375311105E-002  5.215933889294021E-002
  3.904105539369072E-002   8.07768237929358       0.171524965226194     
 -1.586136361736365E-002 -1.629420179527737E-002   7.80685065126418     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.664849774871872       0.893144650604796        2.07828851402564     
   4.58352787873780       0.697929771337709        2.13493269001423     
  0.748237932007687        4.77590485545265        2.19039462622312     
  0.376900649934415       0.510446320909027        5.99069906770303     
   4.64621916856363        4.85198485404924        2.13768880851686     
   4.29877225191603       0.495455476236186        6.02544492909879     
  0.383616629957279        4.55740354435011        6.08298969423573     
   4.35813549262349        4.50322018112228        6.01776503549192     
   2.51466518648195        2.51903434790521        4.13175447033773     
   6.40628273335593        2.56433704635602        4.06868329938569     
   2.48761352256664        6.68696416535019        4.21545754569270     
   6.50060018828354        6.58117854491378        4.21806574051725     
   2.49362267625374        2.52593235416829       0.143381941031968     
   6.43857247021747        2.61275010616757       0.164110692941015     
   2.52936453265566        6.60300414903116       0.249363356316207     
   6.53398669401468        6.59111896219096       0.267817407990864     
   2.73295857950554        2.32814823475342        2.22721135551071     
   2.37121262636649       0.477033739222812        4.35677119210055     
  0.599139539846437        2.72269292872067        3.85636899513733     
   6.02871881342061        2.84417632876251        2.21721370660244     
   6.65006316817351       0.423214646477047        3.75626485351755     
   4.41840365115841        2.39755094645226        4.53092768052173     
   1.99559203786678        6.94685262494614        2.42891944588723     
   2.77808975011482        4.71580590595870        3.92795245545159     
  0.537750403003068        6.43722259362014        4.61714871254925     
   6.73339640544939        6.11103798974930        2.18283646852506     
   6.35746379180896        4.66456768881967        4.65009022532568     
   4.56466087526804        6.70759807935110        3.76757831619763     
   2.33634585148804        2.83547414315615        6.07366312616202     
   2.18196863763507       0.415326361206319        7.73466303939134     
  0.622824224866029        3.04640324487782       0.508276695670754     
   6.76969491124480        2.31515434031485        5.90373885970689     
   6.85931648954581       0.754329504488608       0.418588157235826     
   4.50026064630054        2.46242481565939        7.76251494529672     
   3.01166963841229        6.52772285039603        6.00420603609169     
   2.86739856212524        4.82173375406144       0.487696810195576     
  0.624232477251616        6.34718069508637        7.76748383659255     
   6.21634832012846        7.08659505015673        6.12398585972627     
   6.31319834601473        4.53389458345828        7.54954874520401     
   4.60137204660617        7.14370309955881       0.654088891308772     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.698654384796     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.058104313559055E-002 -0.580063309153046       0.246503882190783     
  0.166460215222852       5.798400509697278E-002  0.190197964883677     
  0.719077797887273      -0.380216510606443       0.307466929551318     
  0.278523336616833      -0.516263924046628      -0.307430307693026     
 -0.670184080460345      -0.388017681652678       0.423824906932422     
  0.219156499157489       9.559864920164907E-002  0.382592136461761     
  0.642056133457654      -0.729420246547285      -0.106046375363437     
 -4.368579346906615E-002 -0.264578526013012      -2.040422401596698E-002
  2.978044967412486E-002  0.951979690495327       0.313611023636203     
  0.239543557688825       0.174730355547698       0.621708804326219     
  0.506706792563983      -0.941642147251488      -0.344165570123155     
 -0.344859829070862       0.442654646693644      -2.993577262286134E-002
  0.707910306451070       0.695214206517513       0.690524909453526     
  0.541556688805937       0.531831060512604      -0.116416555241078     
  0.364814882988288        1.75680809208281       5.055241748016357E-002
 -0.250387514465382       0.710166582388254      -0.235622745426757     
  0.284911892074277      -0.294253158981178      -0.839926251267912     
 -0.117825178229704       0.705500005561893       4.479586751503377E-003
 -0.301421068426305       0.213162406539506      -0.512875483075104     
  0.241856102101568       7.860811891982900E-002  7.372296292748165E-002
 -0.175437138933309       0.594816335220261      -0.550215148444363     
  0.582756989273826      -4.590152602970944E-002 -0.678883435759158     
  0.368192667116776      -0.227922048945925      -0.836686845665471     
 -0.353048817612460      -8.840038102615183E-002 -0.297355449137004     
  0.511233302040125       0.143988446475522      -0.173328439540961     
 -0.116707888788064       0.232088390626448       0.354742663555704     
 -0.444030741322760      -2.603931958480263E-002  -1.03765561851968     
 -0.184765000521664       0.569365257642771      -4.147315007959863E-003
 -0.555015991615585       0.114443622841532      -0.285732021452291     
  0.152288401259153       0.959954138740488      -0.178722905031989     
 -0.270301376232424      -0.505534683226130      -0.182380242119478     
 -6.358096665294780E-002 -0.193349891457236        1.02529215531567     
 -0.382427128007227      -0.406067138071143       7.723737834141331E-002
 -0.742543855469694      -0.760177090785222      -0.218263418525397     
  5.446423589941957E-002 -0.562269134199960       0.994901921168211     
  0.260361526161109      -0.941285532742556       0.193053126459249     
 -0.645443910996439      -0.219715520902022      -0.128708322272395     
  1.256936094299037E-002 -0.268056046435973       0.643491455947893     
 -0.840165996727073       0.193810331124333       0.804776447308357     
 -0.284968564668566      -0.886584389610961      -0.311646809778131     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.8935275980072      -0.707207258282145        9.40759340724007     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.06553497590990       -11.9137696081297       -4.87991720580267     
**************************************************
     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
--------------------------------------------------
  1.831401564553052E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85254701844659      -1.036616989808173E-002  4.455386801962467E-002
  3.907872866038543E-002   8.08443447952348       0.169175688552619     
 -1.586530406855356E-002 -1.629824977679799E-002   7.80879011338791     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.662773343688109       0.892740701362898        2.07823019950459     
   4.58625270648225       0.705950076246268        2.12399095534558     
  0.750443648813875        4.77585826558525        2.18329712015684     
  0.375408717919438       0.505789247569432        5.98481068340208     
   4.64675983144676        4.85846798229031        2.13935385900670     
   4.29379329883864       0.503434230772207        6.02730594676096     
  0.386700145701420        4.56003979494845        6.08742151970198     
   4.36930385704694        4.50757026152495        6.01643264309692     
   2.52080067224082        2.51503169568472        4.13295980605894     
   6.41361646737554        2.57114048810178        4.06341426037513     
   2.49573767331248        6.69884890512766        4.21457682240673     
   6.49991522482205        6.58983878025969        4.23694283307453     
   2.50709492682476        2.51126012075334       0.156389971202573     
   6.43025666638744        2.61368229375386       0.160448496818150     
   2.53454093969635        6.62203158512252       0.247171822604954     
   6.52597264465691        6.60613289892842       0.256097894323759     
   2.72575708241505        2.32444285495760        2.23069949032121     
   2.34553868529180       0.510595229102496        4.34031282196332     
  0.603672448760370        2.72259409427575        3.83647625824295     
   6.02720924265048        2.86400323205379        2.20501251301673     
   6.62988269962844       0.461284133914460        3.76194813869869     
   4.41928264504304        2.42099726833110        4.53075902075175     
   2.00319240111001        6.95266430635990        2.44692804818479     
   2.78068141916120        4.71114301199609        3.89861622004429     
  0.512768298452974        6.43554448463503        4.61495152426691     
   6.72198495822262        6.13560826015802        2.15951197354294     
   6.34674375935680        4.67896541698920        4.59451289243988     
   4.59210107173105        6.72634041701435        3.76438302575505     
   2.34725424809527        2.86745496234368        6.05261439595929     
   2.16504463957598       0.408020665880751        7.73694825270448     
  0.628144507533948        3.03807917839161       0.506969387158909     
   6.78907767413628        2.32890060824604        5.91533885342873     
   6.88435682823900       0.764741321903003       0.443819444584999     
   4.47657592711563        2.45532014609275        7.76784116613101     
   3.00229863667126        6.51983515669657        5.99935335708072     
   2.85676691345825        4.81917259874420       0.502080762433169     
  0.623500933419712        6.33388858751493        7.75628558795630     
   6.22613013145161        7.09270686804228        6.10873321186953     
   6.31721435026601        4.52899665346011        7.54595152778823     
   4.57478734228569        7.12878000312289       0.671940538611176     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.782812618541     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.859189837408763E-002 -0.597060556614880       0.418802855704762     
  0.245684378531314      -2.043715837435282E-002  0.360021636454183     
  0.619758132052817      -0.284053926873738       0.282341457400921     
  0.270973717515619      -0.462386506380955      -0.253020872896771     
 -0.651003706825238      -0.286632310728424       0.457284929513070     
  0.186579352689091       4.376973730950587E-002  0.190052975098971     
  0.655119712140570      -0.780033067791560      -0.145082552647581     
 -0.201529158552658      -0.276921874894780      -7.397902080970881E-002
 -0.106406113459672        1.18502926256248       0.190507460752350     
  0.243710899587089       0.173391754732629       0.553910606174741     
  0.361694338420884      -0.961123856296897      -0.426588313813353     
 -0.419264265351058       0.603320883865240      -0.560485989695288     
  0.337020632283662       0.998360122634735       0.385160479716310     
  0.750198085052901       0.580424287567334      -7.370351998485122E-002
  0.250244624657082        1.09734857360512       0.155623715660806     
 -0.102502740117927       0.554148703865425      -9.919485075951920E-002
  0.411874717107343      -0.335718587697878      -0.823386151037194     
  7.306259129626613E-002  0.389536315285941       0.247945252406816     
 -0.330278856052001       0.265100656833890      -0.369728255287152     
  0.260069476465530      -3.048869901648469E-002  0.117288483862853     
 -9.940561119745167E-002  0.430498417172677      -0.482786093886161     
  0.628534857968180      -0.213089605910597      -0.587598397637745     
  0.278659305921079      -0.160039702537412       -1.05075352692000     
 -0.313650568283276      -3.870262202854336E-002 -0.161727394125190     
  0.705275572427210       0.220385498991055      -0.160791257629790     
  7.821786601310093E-002  0.178831015450676       0.450147121412295     
 -0.360133335787518      -0.249654717205154      -0.694502264163885     
 -0.396708039216304       0.591485720206237       0.111177900788349     
 -0.558596129725937      -2.237803921184178E-002  5.034152566954500E-002
  0.243530942212983        1.09884272118580      -0.267031698520410     
 -0.214569954494129      -0.487499642166404      -0.193782091200730     
 -0.174827370344626      -0.155654646834741       0.857910840682785     
 -0.719255399271748      -0.479415253402513      -0.223350596347409     
 -0.463964358776341      -0.852082026749820      -0.269315151720553     
  0.176002571746779      -0.357605247323715        1.00412014916127     
  0.255542912959816      -0.654325530381316       0.100652240857705     
 -0.568526825062311      -7.484328941953858E-002 -5.510250984972290E-002
 -0.201164799099592      -0.172894904757386       0.877597560717601     
 -0.904775843053396       0.231563030665786       0.712952620054594     
 -0.181581188005040      -0.688897308519457      -0.551515436895899     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.5816369445376       -6.64822004721969        8.07231931594372     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.00581103514880       -10.3830976020568       -4.39458938164710     
**************************************************
     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
--------------------------------------------------
  1.831401564553052E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11628454082877       0.142840351143957      -1.688006137235954E-002
  3.918231359956807E-002   8.06503576175503       7.114403398479996E-002
 -1.568239456199819E-002 -1.611034888066097E-002   7.71876335180429     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.693310120923899       0.662869841558092        2.11597392632545     
   4.76122899412245       0.780588973829889        2.03285561255877     
  0.917843813347796        4.68483162141598        2.07877529332358     
  0.390669586676743       0.217321911933790        5.93181135693830     
   4.77501887526621        4.83253552572168        2.05919070153319     
   4.50582792073966       0.305373759306408        5.84931495564559     
  0.499527811478756        4.33824154664141        5.98659199075042     
   4.50119606618715        4.30434176025843        5.94748377070746     
   2.62929774674589        2.49842296132890        4.04867167631607     
   6.77905952197042        2.67118260465059        4.03265096332632     
   2.68535334144050        6.51879675382983        4.02249669735536     
   6.75251371149565        6.63431339130904        3.97865896190969     
   2.63210991729482        2.39550861362742       9.903241470107033E-002
   6.71429970967803        2.74759670977964       0.105599532105579     
   2.75414176767815        6.62919428586780       0.141592682014178     
   6.81184041865682        6.64029712787965       0.302522254880564     
   2.80208114573744        2.21320677580867        2.09433281993945     
   2.37022514590829       0.471406977646190        4.31963116676512     
  0.720149140535033        2.80842643733233        3.78254402931093     
   6.32577686420566        2.95767436849914        2.05358492438068     
   6.94735378915048       0.716051370339513        3.67087971640755     
   4.51527087247080        2.29601731326203        4.34722130335013     
   2.28146720811376        6.85937176158301        2.13400775011693     
   3.05231206243833        4.62868871182279        3.81098930999312     
  0.659476896833743        6.16868521727155        4.36846352405794     
   7.12870576183932        6.23968856718136        2.14125648544284     
   6.50685169079382        4.54993468517869        4.31159942288913     
   4.66438774839600        6.92145065723934        3.62405865796641     
   2.46064079837880        2.95026096743493        5.91365516533488     
   2.37611907013534       0.330054888846312        7.36347019112063     
  0.584253625846029        2.79399526583252       0.459784552272896     
   7.05097882941420        2.38663898438690        5.91914232967764     
   6.98161326030129       0.469264214108164       0.420299881211646     
   4.62620897691142        2.15687451679300        7.46355967364908     
   3.08726338988774        6.29494839299065        5.94552595188093     
   3.00621177351111        4.74131217547894       0.526767189484733     
  0.611808924025428        6.10154913499146        7.57255655990435     
   6.52807761165262        7.09426036691942        5.91915928759103     
   6.32756960296718        4.71041992833487        7.64965889021977     
   4.67504026321946        6.92088136838821       0.459372470613992     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.027137281235     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.166287834297044       0.322536876928468       8.980018608435617E-002
  0.661641854479128       5.774463215973239E-002  5.430692360185724E-002
  0.117174628548518      -0.478408654860370       0.176267694679034     
  5.288273006813769E-002 -1.044060864181942E-002 -0.215287089465417     
  0.690284445763137       4.558775835987159E-002  0.315908200889333     
 -1.726387997837439E-002  0.465195957335428      -3.044553369461811E-002
 -0.413729990534284       0.185081820264605      -0.409957523467369     
  0.483599259427054       9.564466768365742E-002 -0.154373034305880     
  0.140595189556249      -6.356927068554126E-003 -0.131807008725831     
 -0.698095789288753      -9.872498284941958E-002 -0.862640326752339     
 -7.891901541268045E-002  0.791853207215684       0.558904800965829     
 -7.978905856455762E-002 -0.157243860842347       0.748930128923869     
  1.090912755658823E-002  0.550698087453651       2.757229164327044E-002
 -0.315947444515859      -0.864206841890566       0.649686154122821     
 -0.406196092007564       -1.20652294842861       0.313652754443728     
 -0.819828780777255      -1.377651104338724E-002  -1.34926276259227     
  0.154846515749537      -0.309141929090737      -0.284418221839953     
 -0.423602512976905      -0.405402653728910      -0.237061243167335     
  0.153488214179104      -5.153497653431376E-002 -0.305321635963642     
 -0.140825510775150      -0.671209560386008       0.106575874170711     
  0.294678641623294      -9.459903395048687E-002 -0.209889744447758     
  0.365768361036249      -0.195271194886812      -0.387260000044576     
 -0.143319599891413       4.370012895820735E-002 -0.297295997350590     
 -0.411670124706348      -8.456228157494379E-002 -0.617294154785501     
  0.120296540155499       0.463160864245237      -0.167574783399627     
 -0.473461878919013       0.281412754922541      -5.897239869657536E-002
 -0.369299260464673       0.206490980852059       0.391679074622337     
  0.593124340325364      -7.918304490137190E-002  0.164612111499205     
 -0.522187424250555      -8.415423704786706E-002  0.509902973851872     
 -0.430939856552178       0.933231583182808       0.615886826199107     
  0.448668133763627      -0.203170843255117      -0.218365283874341     
  0.220819105831379       7.937741971399633E-002  0.359621856943344     
  0.473006998527068       0.434398602699973       0.409355187449751     
  6.325500029960224E-002  0.450490531249523       0.665883492735344     
  7.466494764216870E-002 -0.153185418146923      -0.195338567604996     
 -0.267778372052423      -0.432828114697996      -0.290325041609703     
  0.323838186486605       0.475195664373242       0.219350901911264     
  0.101624291484141      -0.524718665669419      -2.066536548743169E-002
  0.100748057861962      -2.835316174977021E-002 -0.366776804388433     
  0.511998378796635       0.347171654336501       0.438184914470836     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.4196485730411       -29.8947900292969       -14.2722606222346     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.45050598175055       -5.20129426862291        3.15255773519051     
**************************************************
     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
--------------------------------------------------
  1.831401564553052E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11565467631061       0.153705374832337      -1.223213433877763E-002
  3.917644558770674E-002   8.06513211445202       7.427917830750023E-002
 -1.569285743960362E-002 -1.612109727803389E-002   7.72391310593737     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.697245985015295       0.659901777498378        2.12080863177632     
   4.77157686495234       0.794621325385035        2.03758321240327     
  0.920207234592517        4.69713306140462        2.07975638795218     
  0.395422495442309       0.224775876561835        5.93691019053523     
   4.77435424718321        4.83510591377241        2.05516064747828     
   4.50593926188068       0.314881832403008        5.85456526999985     
  0.493293174437201        4.34255811346394        5.99555713913916     
   4.50242816011058        4.30501118334956        5.95372394275825     
   2.62616169824747        2.51040663042707        4.04496199907637     
   6.78839599677196        2.69276681754734        4.03570654620361     
   2.68624980088578        6.53256979495016        4.03026615397294     
   6.77191028163782        6.63727673739915        3.99235807990342     
   2.61912670686454        2.39625020677791       0.107220881050810     
   6.69904900981046        2.75429949272319       0.118176353406156     
   2.74910548359531        6.63764022425716       0.156636247593582     
   6.79823135594827        6.63925830705525       0.312232778585060     
   2.76990618198990        2.22898121095311        2.09381793413748     
   2.38901169171208       0.457730813890757        4.31316620833493     
  0.686147767113546        2.78942965161867        3.77801458866283     
   6.33508084534040        2.93592107541339        2.05450934965289     
   6.94466631231653       0.737305498607141        3.68070170027175     
   4.47508109172112        2.32431986115576        4.37475318676614     
   2.27820333041761        6.84133849937330        2.15946662022371     
   3.05588058753256        4.61569203201351        3.81313707564612     
  0.665673385673311        6.16778556358036        4.35079123484281     
   7.12887672421099        6.26222680442159        2.12319854689750     
   6.48515548981769        4.56523753678523        4.32264079840369     
   4.66547143252371        6.94341054375847        3.63915882493293     
   2.45458312801535        2.94087061519543        5.92583433505407     
   2.43766040210260       0.318971253661280        7.39637601691639     
  0.581486656305332        2.78354572263633       0.459626414635237     
   7.03079827196650        2.39971230524968        5.93471380126650     
   6.99043926989117       0.511511179494790       0.434694026583038     
   4.63916982216999        2.15183007607122        7.45533141019700     
   3.07604192658615        6.31979733310328        5.96306614391593     
   3.02489758537836        4.73730476205444       0.537156455728066     
  0.590289596205130        6.09931760363383        7.57528690001888     
   6.53776185249855        7.09554867493437        5.90894581851963     
   6.35005609249814        4.70359228449950        7.63410667555067     
   4.70917629940483        6.92063910937695       0.501438917140875     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.968216426860     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.276356535381818       0.391100464863791       0.115794840141507     
  0.611371873868380      -4.199165927381687E-002  4.465017945736405E-002
  0.183196942543590      -0.638027528347059       0.179005614094187     
 -7.203140013661868E-003 -4.079840897882017E-003 -0.148233592041477     
  0.675158036583273       0.138472064719793       0.525494356269262     
  6.108511925189480E-002  0.410424035419890      -9.257292292881593E-002
 -0.410280472654574       6.534314417617072E-002 -0.405394981256691     
  0.343715178697211       0.103295398396656      -0.190980787231186     
 -0.142817685188072       2.561535592985800E-002 -6.657510425649624E-003
 -0.750916312390369      -0.265754810409486      -0.768587224529022     
  9.591648185419102E-002  0.560582261670952       0.633382784432572     
 -0.299300599102715      -9.081582410039063E-002  0.484422511809573     
  0.118967504936385       0.602618923041485      -4.337782646734692E-002
 -0.113719056204927       -1.04116724572674       0.481173979846168     
 -7.385845780421652E-002  -1.57753372889890       0.321344193513025     
 -0.717532162111368       0.381356892636555       -1.56008364776132     
  0.342101096585826      -0.396196713971051      -0.252915320715970     
 -0.581585049320560      -0.261604182136944      -0.160803589023505     
  0.456716610988630       5.381739607616334E-002 -0.226605688753467     
 -0.320717367707612      -0.407043282699729       0.128473425889661     
  0.315321250575288      -0.150035788796833      -0.152523463761031     
  0.751309159329486      -0.332919085558046      -0.538165951651192     
 -0.166309296995512       0.109409934465105      -0.515567496613353     
 -0.465436298180776       0.182765328543803      -0.566570429784570     
  7.536228592673101E-002  0.429189826350852      -4.111269222238969E-002
 -0.423144696209543       0.161027916958479       0.349129432474525     
 -0.248556840286710       0.175294284364775       0.287356529630690     
  0.576756226495927      -0.158504425596881       0.119938803612497     
 -0.680575416444045      -4.817516665851021E-002  0.489740598027409     
 -0.822326361448277        1.34188873864861       0.476954320709996     
  0.438286314937065      -0.139726716203533      -0.276714464206990     
  0.309679513380866       6.391117843703711E-002  0.276410545635376     
  0.418291607833473       0.130850388933343       0.245642576339089     
 -3.805687479644193E-002  0.572076463706203       0.831039644456743     
  0.112067576271510      -0.337304215413178      -0.278384227507884     
 -0.414269007615328      -0.363620278574817      -0.362604620141201     
  0.298999145069820       0.552369671106012       0.275939564056242     
  0.148045821143496      -0.416711981836249       0.243582598710318     
  1.639447370422727E-002 -5.056686094920383E-002 -0.217619824677585     
  0.594196856301065       0.267520371695588       0.308686621197067     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.8657358808626       -30.7582125091481       -14.1879875090296     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.10107458917771       -5.96133690188983        3.02920569803248     
**************************************************
     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
--------------------------------------------------
  1.831401564553052E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11414642780993       0.164541320478184      -7.066788376044252E-003
  3.916727262953187E-002   8.06427417669597       7.674736063540417E-002
 -1.570275899405616E-002 -1.613126903439874E-002   7.72878658079686     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.699645024333836       0.657587883761768        2.12578172194898     
   4.78255793946577       0.808668479094865        2.04187839312311     
  0.922741629033718        4.70804001920271        2.08079059361501     
  0.399981574336694       0.232361669862719        5.94055123648672     
   4.77399968646417        4.83741286693139        2.05161308757994     
   4.50523434719725       0.325869603433147        5.86038946035824     
  0.486533990603136        4.34605465352625        6.00239981397823     
   4.50425789588243        4.30484624083571        5.95979165692329     
   2.62138161697059        2.52233158970309        4.04083982759779     
   6.79426397638222        2.71237481544167        4.03394500602068     
   2.68638711943247        6.54669657081901        4.03974075091849     
   6.78823655410324        6.63827795134308        4.00877498463272     
   2.60717446916322        2.39990365440867       0.114158379565168     
   6.68284137799500        2.75527791954799       0.134545381741751     
   2.74308964367855        6.63858927730397       0.172244531530873     
   6.78164438354740        6.63939271521973       0.315242212405049     
   2.74385609535228        2.23958303852953        2.09236356042063     
   2.39916446203174       0.438980751288957        4.30407888397739     
  0.660115510477916        2.76710941987905        3.77219712763635     
   6.34219943171163        2.90877193396445        2.05652572730197     
   6.94286359495199       0.756646190355784        3.68896962657713     
   4.44594275870117        2.34539435745493        4.39413477742611     
   2.27077690319552        6.82458088171386        2.17426496781199     
   3.05327939072943        4.60111042609485        3.80649368136127     
  0.675318821970866        6.17461339129314        4.33051581126950     
   7.12213314787707        6.28819574019317        2.10886293375501     
   6.45727161954756        4.58296159906266        4.33653316329123     
   4.67355894613493        6.95969475529575        3.65397266413368     
   2.43454673901450        2.93323394944828        5.94559943022844     
   2.48786151481719       0.325046269516600        7.43798002946063     
  0.586451205789028        2.77089897508606       0.457950585176901     
   7.01643701730461        2.41345989378908        5.95224404925323     
   7.00284838964812       0.555922836663974       0.450534758593400     
   4.65034621286850        2.15673581207087        7.45984472041419     
   3.06692935309804        6.33879297741788        5.97807474380590     
   3.03857782645466        4.72759723160023       0.541026040334003     
  0.570452604397743        6.10707119178032        7.58101621216449     
   6.55176615219129        7.08682535583146        5.89914196687820     
   6.37003411889513        4.69752884685471        7.61503270959643     
   4.75321017518647        6.92388727226097       0.549935368475902     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.949365956847     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.337160682520956       0.427705288940754       9.833536177429124E-002
  0.552799093362394      -0.151614086515037       7.713649142402708E-002
  0.204105122636969      -0.731727933826420       0.164922390612188     
 -4.843543603702617E-002  4.514139472633713E-002 -7.726196205544829E-002
  0.659868103955060       0.212143693839828       0.720047402940793     
  0.128713676598391       0.353674255178356      -0.142518767481243     
 -0.446700657585116       2.050674144179933E-003 -0.355202160613012     
  0.208142814116995       9.475937708910830E-002 -0.230695775198277     
 -0.374843214608283       3.671865988500651E-002  9.519373874044326E-002
 -0.824053952251440      -0.421720312662965      -0.584321179021504     
  0.245734481684184       0.318183567638425       0.589798989672074     
 -0.494189145607912      -2.254788070210318E-002  0.158619422361252     
  0.173104291025146       0.638625175486641      -3.737033372965792E-002
  0.150436022901626       -1.15075650827114       0.237543960278036     
  0.123521758808813       -1.61204600013509       0.253655412790097     
 -0.522323606411037       0.654007328838734       -1.65236811145351     
  0.492764634022433      -0.439448520083788      -0.217536556751071     
 -0.645631050402551      -7.747824549706156E-002 -4.882376454468348E-002
  0.686419820088562       0.199408861264956      -0.158390354349736     
 -0.458669908887268      -9.714525415497982E-002  0.171133140843097     
  0.307249013372147      -0.204090481296315      -6.087671264776833E-002
   1.01410533343402      -0.460360942402437      -0.569901492850503     
 -0.111287437795207       0.129076218505866      -0.679275583064367     
 -0.489287102766760       0.435889888557493      -0.478023808058583     
 -2.592739340113016E-002  0.332978494336523       9.771367251776647E-002
 -0.312062600855540      -4.915100811198851E-003  0.691003328521332     
 -8.959608605047140E-002  9.043254225101305E-002  0.145009216941897     
  0.512046255738631      -0.198268189964374       0.108127488577399     
 -0.663942140053489      -3.923503631499420E-002  0.347637545929658     
  -1.00506109568779        1.38956528017561       0.350090461268998     
  0.387679221218705      -3.254899491136735E-002 -0.292709947011896     
  0.351951267542771       4.843700844984348E-002  0.142499155589388     
  0.306308438957663      -4.643410300073202E-002  5.471860404727614E-002
 -0.151129661835291       0.615019250725784       0.860557865709453     
  0.153932660096043      -0.430341595407556      -0.241862010000270     
 -0.505001854305500      -0.257562022936812      -0.399792096014214     
  0.248767204503777       0.547742686551649       0.297321782344816     
  8.433604595438952E-002 -0.239604846674287       0.530822076620209     
 -6.622436953865772E-002 -0.127189976642723      -5.126172810093527E-002
  0.565822727288501       0.163535873339189       9.089911068057514E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.5954796070834       -32.1895190221884       -14.6740004798549     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.23361838133658       -6.32301492492016        3.23328908860806     
**************************************************
     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
--------------------------------------------------
  1.845355835669322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11153065057404       0.175926695685654      -1.829523069747721E-003
  3.915859239468703E-002   8.06307055135951       7.813798190308363E-002
 -1.571166727206403E-002 -1.614042040896137E-002   7.73317117203706     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.701312342843072       0.656382666568093        2.13087087733210     
   4.79354471174351       0.822855511582205        2.04494688074718     
  0.924807851930403        4.71763649346908        2.08251118383955     
  0.404227512837269       0.240372652443338        5.94457495797322     
   4.77362262700980        4.83984916425008        2.04875534910562     
   4.50325508992633       0.337529671472726        5.86560806561751     
  0.479133267974552        4.34866981935453        6.00663007158809     
   4.50562276161759        4.30550824442524        5.96603163751279     
   2.61353059925546        2.53586235257631        4.03560132628142     
   6.79612159278612        2.72994968264196        4.02836515335858     
   2.68505934484266        6.56146552207041        4.05279980131767     
   6.80114187477773        6.64010319912911        4.02597778940175     
   2.59637958586476        2.40649061302074       0.118706032562011     
   6.66556504930203        2.75054639282143       0.151517501248434     
   2.73699520904740        6.63261175780810       0.186123114992733     
   6.76206901254640        6.64295524242448       0.309291455973520     
   2.72482931802338        2.24331074313639        2.08924597494373     
   2.39813700664486       0.420590842831023        4.29391591892783     
  0.646071131273116        2.74745909327220        3.76549949794543     
   6.33828783856243        2.88077782669143        2.06098739162704     
   6.93884577039029       0.773000649776024        3.69569428630868     
   4.43272066508660        2.35809547000397        4.40433170051270     
   2.26135901638025        6.81037205901651        2.17741551348328     
   3.04259378328991        4.59156807815172        3.79244411244777     
  0.686204307502356        6.18663417862472        4.31414261164366     
   7.10908630122862        6.31443079706254        2.10392868477792     
   6.42862327550207        4.60303196578813        4.34991150657581     
   4.68729238133310        6.97587890127440        3.66856600117694     
   2.40313450503130        2.92382921002687        5.96903943937243     
   2.52194547709172       0.351304088294492        7.48423384598898     
  0.600028225908933        2.75927263677658       0.452782275991645     
   7.00708632321323        2.42763944878942        5.96985211524222     
   7.01770527432428       0.599644885381808       0.466319142962639     
   4.65893926894812        2.16744167466474        7.47834690880010     
   3.06161508533821        6.35017939053181        5.98872545408207     
   3.04181932548122        4.71681042570395       0.539121177802663     
  0.554149415758537        6.12091733548047        7.58912989283796     
   6.56791726705943        7.07381383427675        5.89757567098937     
   6.38682597636781        4.69130478066064        7.59377917243764     
   4.80417090584762        6.93004071356055       0.601243262123775     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.013281101754     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.348792560644810       0.409572678794925       2.208685984234739E-002
  0.477564238174085      -0.263157988937964       0.144608477428291     
  0.177718349238103      -0.744250401653469       0.117559344656665     
 -7.141150469999219E-002  0.112775087843170       1.044575096930995E-002
  0.645446694980370       0.283142630628856       0.885335512840428     
  0.171607275468575       0.325699247939949      -0.182992669747210     
 -0.520840699650723      -1.516265054284717E-002 -0.233613898467070     
  0.123515990662010       4.561043126509565E-002 -0.276060245944939     
 -0.420509721858024      -7.852184111541337E-003  0.172456616221461     
 -0.903739607339531      -0.563622981082084      -0.341255306074968     
  0.360449764259768       8.270294691064070E-002  0.366707107962839     
 -0.670732581825588       6.143471177575426E-002 -0.163498363941865     
  0.185525534949106       0.644754664402592       4.699244342036586E-002
  0.444097355754928       -1.16626041222731      -4.342782217126966E-002
  0.154285090614121       -1.22892244859630       0.137492369188724     
 -0.184570957253006       0.757451028850610       -1.52065978543705     
  0.602227661825940      -0.419961649847618      -0.166468549805355     
 -0.626842510705318       0.111497950888301       8.904191976451728E-002
  0.771831431063904       0.340768409193494      -9.581716845209204E-002
 -0.502234062321107       0.225522369913263       0.217074223592772     
  0.306847584371767      -0.239325564768915       5.953290019182993E-002
   1.03170561878198      -0.514604001527831      -0.510690996885794     
  2.503802176184898E-003  0.118921306222122      -0.694648231191187     
 -0.462487095373029       0.618826239734991      -0.350897024229298     
 -0.161491792048832       0.221895418365736       0.220917626520859     
 -0.165681141095801      -0.178477946412964       0.874528031546599     
  6.691679865816473E-002 -2.879630775423115E-002  2.333708061312501E-003
  0.394334390214255      -0.238357410572438       0.147548540351966     
 -0.483667734114687      -3.228297230555970E-002  0.111572972642299     
  -1.00507372787575       0.947959006944100       0.225919174193878     
  0.288951438886040       8.622352500160224E-002 -0.253493067119786     
  0.361496385521682       2.117959960943357E-002 -2.209384945940188E-002
  0.174631937379572      -8.841759059257506E-002 -0.132212954117988     
 -0.285402445269381       0.615720177183909       0.757792054505366     
  0.194437408246895      -0.419388395518299      -0.130048202050333     
 -0.491870582650974      -0.163845294144083      -0.402778561802417     
  0.210683018222248       0.485490983244754       0.267652520068342     
 -4.887485023779894E-002 -4.097646140760188E-002  0.726829763503272     
 -0.167333126651458      -0.233148670911846       0.115822247557940     
  0.347798710476423       5.324230207287346E-002 -0.199426511179134     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.2837728645669       -33.7740428019293       -16.1235650547649     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.07031489577833       -6.34614060201673        3.42283819607740     
**************************************************
     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
--------------------------------------------------
  1.845355835669322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09888307161756       0.211743048890510       1.274181423424644E-002
  3.911643860248977E-002   8.05532018429720       8.029574685309440E-002
 -1.572608921540761E-002 -1.615523591037801E-002   7.74026955024123     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.700853266736497       0.656895771102689        2.14714989296102     
   4.82970601221684       0.860182591875663        2.05597908361286     
  0.930155437784790        4.73567182084323        2.08655007301746     
  0.417745198410368       0.266908104175394        5.95120731754317     
   4.77627753961300        4.85058609568143        2.05026674286286     
   4.49866121313962       0.374998978038991        5.87302912934252     
  0.450118878905762        4.35499901963068        6.01292011867773     
   4.50851027539639        4.30666777340451        5.97778056048055     
   2.58183205305108        2.57623937506528        4.01473049384383     
   6.77682581762715        2.76432031183631        4.00946796845497     
   2.68929085960348        6.59976162966736        4.09023961111765     
   6.81879290032411        6.64865386211311        4.06325113488683     
   2.57229322073859        2.44580159075762       0.135179254661125     
   6.62047872919812        2.70515111573132       0.191567137037580     
   2.71611836156186        6.58823478380394       0.226470872059846     
   6.70592003695268        6.66697893331107       0.248321970964288     
   2.72009091272661        2.22166963827688        2.07265466408928     
   2.33716442573623       0.407860881684385        4.27228546683873     
  0.654753653139180        2.71422987075464        3.73627396592454     
   6.27436708794211        2.83693832538974        2.09734594230103     
   6.91945118762083       0.806704904316412        3.71573176910239     
   4.48855863480912        2.34722195343672        4.39961603372326     
   2.23775913636896        6.77939039297092        2.12495211275168     
   2.98028131980148        4.61399305771891        3.71912197295047     
  0.707200394786871        6.23027087147747        4.29646392761400     
   7.05495566261791        6.36943509162063        2.15148643769328     
   6.34637356092879        4.65611864703659        4.37475151096504     
   4.74109829469181        7.00892627600300        3.71416541501274     
   2.26979155382450        2.87911325450006        6.02688541909030     
   2.54440051036186       0.485260683342815        7.61356233071424     
  0.638846252759228        2.75131391629566       0.432646711531075     
   7.00571010030669        2.46515092339794        6.01072416196385     
   7.06011497423738       0.718829118706036       0.491581621303937     
   4.65587036620342        2.25174161942939        7.57926696268137     
   3.06096799182104        6.34392055029062        6.00783366476109     
   3.00181238092797        4.67567521152853       0.488189728630535     
  0.521462231395902        6.18545472658071        7.62297283131561     
   6.60204061929971        7.03548525010742        5.95137449237113     
   6.42095827908231        4.65082971070648        7.55233786668854     
   4.95484169443080        6.94884663053592       0.729799071831363     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.101225029939     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.165466492379475E-002  0.178143034412868      -0.310212357378802     
  4.207162503880723E-002 -0.548688862200282       0.433576219078431     
 -0.139180294504533      -0.557986177566720      -6.188258774050591E-002
  5.018268295831268E-002  0.268460505088271       0.281069213742653     
  0.562587372966474       0.363071365911434       0.991222358456043     
  8.296178644515260E-002  0.295860719722896      -0.163840775179689     
 -0.672559412664699       9.514725220273687E-002  0.192856498660668     
  2.495041081811568E-002 -8.295854907663236E-002 -0.288046591910971     
  0.252846199261136      -0.322200260717985       0.281104932578220     
 -0.878189513645892      -0.736149548870772       0.322730937791703     
  0.294478903850606      -0.401883018133343      -0.458106660602563     
  -1.00485444413754       0.344845821965563      -0.454321225623922     
  0.136344051160500       0.655514436365103       0.330955893555925     
   1.19235486887146      -0.570007425283949      -0.608329890550366     
 -0.126643102745833       0.438855709899504      -0.519957630093748     
   1.58121668428503       0.320325945447424      -0.204828646406366     
  0.639778479334909      -0.122929965330404       3.064927377400526E-002
 -0.184129871341745       0.398427693340360       0.402269616275315     
  0.200868715104615       0.615688709889868       2.753153584794813E-002
 -0.171068206954911       0.862429694926727      -9.288787295175120E-002
  0.385767154542652      -0.277235240767892       0.333645232604811     
  1.088414706172759E-002 -0.242591507463617      -0.152337411554367     
  0.347108281038360       0.151908046564306      -0.118058473326649     
 -0.119997891359893       0.429535681941348       0.122469862989326     
 -0.559373598307942      -5.309946526069024E-002  0.384960226193948     
  0.292505796922246      -0.464439219809451       6.957890984795616E-002
  0.397665605795643      -0.359677887827490      -0.213288721129056     
 -1.888612006306417E-002 -0.193168342483774       0.333861618959557     
  0.473260418820209      -2.046435320290423E-002 -0.568539662351469     
 -0.606293611215702      -0.952715997323845      -0.313943057102791     
 -1.425891859267204E-002  0.302797598381982       0.126041078649405     
  0.221506242208560      -0.127073711713636      -0.258202533364183     
 -0.300149742990003       0.126898713478010      -0.386163213064381     
 -0.511946553505982       0.309571098038065       4.177803113932500E-002
  0.334198820000561      -3.137507185308604E-002  0.358829132892383     
 -0.102184276971734      -0.183481327617208      -8.306357771867799E-002
  0.239874829574000       0.112432719921934      -3.787686629690171E-002
 -0.497309211425655       0.375476120569845       0.654980685104201     
 -0.459527666049822      -0.385137880599648       0.496114029347035     
  -1.34573943218707      -3.236293921028603E-002 -0.916330757762322     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.1256517295269       -33.5454408002674       -19.9479583772219     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.23281185615071       -5.88951376392573        2.21013990729694     
**************************************************
     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
--------------------------------------------------
  1.845355835669322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09272764487630       0.224117452781511       1.569700636044294E-002
  3.909663378536685E-002   8.05126037306723       8.030003269635784E-002
 -1.572678322253467E-002 -1.615594885615405E-002   7.74061113562617     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.700655974186880       0.658207391052835        2.15023364473246     
   4.84132726612316       0.870510515261069        2.05992303418287     
  0.931313803436699        4.73643083537985        2.08568853570220     
  0.423355380806497       0.276433595995923        5.95209075000103     
   4.77738372303176        4.85410214775598        2.05303905087797     
   4.49732529750933       0.387875247511462        5.87314801632199     
  0.438112834769118        4.35681212015023        6.01362299368457     
   4.50816281376461        4.30645746408272        5.97769874731160     
   2.57194394974727        2.58897339321249        4.00701475668785     
   6.76282909046731        2.77029984216153        4.00312917332008     
   2.69479877517295        6.60966524069280        4.09654339646687     
   6.81565347862279        6.65493367061466        4.06727591884392     
   2.56778557792523        2.46204260582877       0.140283243660396     
   6.61189186998415        2.68145643656227       0.197621516661682     
   2.70610022675011        6.57164958760114       0.235511364006210     
   6.69672631378756        6.67889644965148       0.221465349473845     
   2.73534421445501        2.20775527621816        2.06153479529321     
   2.30882983321997       0.421763539218598        4.27254240330211     
  0.669564317610695        2.71583624968012        3.72589577683761     
   6.24516432384494        2.84789159155977        2.11226254718062     
   6.91507797929821       0.811055809352682        3.72437269966166     
   4.51774548652673        2.32979536764854        4.38995515707246     
   2.23276842703187        6.76969223897098        2.09745418806065     
   2.95734571998579        4.63867583142119        3.69219254882884     
  0.703383829664531        6.24184654141512        4.30031047758417     
   7.03609226302869        6.37481226543175        2.17609132098849     
   6.32824543072084        4.66651711005582        4.37242117520181     
   4.75443012608829        7.01261582033285        3.73566882674265     
   2.23245836378589        2.85973803842185        6.02973806280970     
   2.53057852965803       0.517915633087444        7.64848294301418     
  0.647681742387051        2.75907958905851       0.427692704594805     
   7.01356889884107        2.47929118900872        6.01234384694420     
   7.06723807350444       0.759098129861109       0.490219855479404     
   4.64262231100730        2.29006774651513        7.61599539660314     
   3.06865241937847        6.33619258778047        6.01406203743313     
   2.98257120303770        4.65963173519711       0.460853460431022     
  0.517170255080610        6.21128215987742        7.63351526848110     
   6.60324249603969        7.03142541039107        5.98611559141137     
   6.41995651684696        4.62432434506190        7.54649238680362     
   4.97254393398080        6.95309205839806       0.745986650493775     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.055878661238     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.102420066329713       0.111442027555787      -0.363359863678170     
 -0.126680529109606      -0.658302812128864       0.481612107027806     
 -0.293152431877478      -0.505998229185533      -7.190884818656747E-002
  0.128485845549107       0.306186022752008       0.297655082214487     
  0.559868244553180       0.397897911338009       0.876568582647582     
  3.582871172801527E-003  0.241064506845732      -0.112764770960492     
 -0.670016191742418       0.103685206462196       0.267382076013262     
  4.762428677791862E-002 -8.843420083664300E-002 -0.229125028575526     
  0.508587354760072      -0.447464323290995       0.278446354923662     
 -0.772208070187627      -0.722324174334801       0.502901879219134     
  0.146675327806201      -0.412955348333023      -0.572566341889860     
  -1.02043853638366       0.415036150909571      -0.284896662039313     
  0.138814062834306       0.598866604407275       0.325607140455433     
   1.29042664274149      -7.739442580784216E-002 -0.674984491777903     
 -0.114815660082253       0.724898978774103      -0.778091608276235     
   1.80106668965700       6.738626767853451E-002  0.228523757127036     
  0.548523422124834       3.354842542625536E-002  0.135974998525434     
  1.539201682635596E-002  0.287805662672602       0.400240517032554     
 -0.154034266155326       0.653222326962999      -1.579733998925610E-003
  2.270032566983552E-002  0.842925706089159      -0.214957746312877     
  0.412938775182456      -0.227014458655225       0.324696099083534     
 -0.302520718558612      -7.478867834107950E-002 -2.191700610105164E-002
  0.380287663209879       0.205065167054376       0.231243923414137     
  2.852125129407290E-002  0.173417705593989       0.259563071897217     
 -0.580624491456948      -9.974466110747887E-002  0.373628366312019     
  0.387596108851817      -0.460846651350305      -0.275798852208697     
  0.419898448544107      -0.421591590935086      -0.182603801257837     
 -0.118840688829622      -0.126349024059398       0.341096841046167     
  0.720384518589305      -2.224165201546383E-003 -0.579558835851091     
 -0.488511090762016       -1.15438433718385      -0.521022502813248     
 -5.410568910917391E-002  0.314555432877259       0.273402328378539     
  0.141738825238290      -0.214475332573974      -0.319419885541126     
 -0.431938447799876       0.102981998032775      -0.337347586990240     
 -0.520128990128894       0.129361256749073      -0.220535685856846     
  0.329225021504556       0.105592123188165       0.401145861538622     
 -3.739677681229306E-002 -0.257523641089282       4.008609286327984E-002
  0.270159898672581      -2.164905154833304E-002 -0.132462653358889     
 -0.604674867439432       0.421398138072855       0.281757570779839     
 -0.478097652292043      -0.272511902062649       0.548130942679622     
  -1.65816561865062      -8.922837495610679E-003 -0.977202555426490     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.8268088700640       -32.1653598955046       -18.2692601008686     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.13540523456760       -6.00430808968165        1.61898035480508     
**************************************************
     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
--------------------------------------------------
  1.845355835669322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08600663293019       0.236790877539459       1.923216084726231E-002
  3.907202158470649E-002   8.04649236756309       8.097417139633144E-002
 -1.572472272676184E-002 -1.615383213184472E-002   7.73959697422334     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.700534748401357       0.659530076124386        2.15296439355950     
   4.85301994104970       0.879330553447380        2.06572160942105     
  0.932253209993882        4.73530761846484        2.08349529066082     
  0.428969475539710       0.286875888315896        5.95252885232664     
   4.77849714593911        4.85762211720712        2.05761629957055     
   4.49567018645264       0.402037416853983        5.87269351450827     
  0.425531771823850        4.35792333127027        6.01331965783793     
   4.50792740075261        4.30618385826347        5.97731634562308     
   2.56353103812922        2.59953368134043        3.99991290743175     
   6.74566320032704        2.77193148296332        3.99837126977460     
   2.70049370116608        6.61708659308099        4.09957232133886     
   6.80714899293527        6.66446749950220        4.06932659555844     
   2.56526183437105        2.48120494967805       0.146379585514921     
   6.60894838031023        2.65694757235726       0.200555819777341     
   2.69643710895128        6.55838704900922       0.240663152968551     
   6.69504599157320        6.69035684164856       0.195028006941393     
   2.75973754477478        2.19582038264814        2.04830448978831     
   2.28247158969946       0.440441158389652        4.27768047937473     
  0.682096662065263        2.72614713166332        3.71335216699771     
   6.21293367880247        2.87348600280523        2.12401667007931     
   6.91502409791843       0.811510802911631        3.73796697171748     
   4.54332241904081        2.31346637492259        4.38256728415538     
   2.23150984597182        6.75989097399705        2.07581198585554     
   2.93538705134032        4.66794696430220        3.66644241291363     
  0.694103697453735        6.24787623970718        4.31298354531926     
   7.02141291806912        6.37293166866118        2.19745524947541     
   6.31519428029576        4.67010180184228        4.36856644491171     
   4.76120070321362        7.01251790402719        3.76151787819424     
   2.20874072882350        2.83863287974736        6.02323006369796     
   2.51117490938679       0.535156817026617        7.67581792754687     
  0.651499956650287        2.77217157586416       0.426003197952598     
   7.02323674098300        2.49087693071846        6.00865378183066     
   7.06855845828202       0.796300789486230       0.484264397213170     
   4.62371937611850        2.33198166215186        7.64842303260784     
   3.08091526136681        6.32963208566285        6.02573653985453     
   2.96152118411865        4.64015764614065       0.435747309994541     
  0.517156847956819        6.23627031437941        7.64060058741107     
   6.59573127414777        7.03336358457723        6.02190158728818     
   6.41133832427090        4.59519919455771        7.54528480474376     
   4.96365106489327        6.95589556732312       0.750816985594319     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.054877367089     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.314752787012200       5.204471736655369E-002 -0.417089999341519     
 -0.295103738957022      -0.764783953686154       0.452790052983593     
 -0.415868433746956      -0.466162467741590      -5.748039219137804E-002
  0.241936926609939       0.313421656464874       0.294838969658003     
  0.532108428985554       0.453440515592043       0.694189668302707     
 -0.103720884663133       0.150586939327162      -6.889577810808806E-003
 -0.614811922139711       5.482411789775884E-002  0.296582842208967     
  5.940362279598573E-002 -4.433303988052470E-002 -0.125088854288580     
  0.709491778681368      -0.537976285689937       0.266313720690612     
 -0.645591920386925      -0.630896298035382       0.646859518290501     
 -1.918433724594356E-002 -0.363465309650633      -0.561365063973119     
 -0.976191217274965       0.411974442548594      -6.925454001656042E-002
  0.164266356314714       0.447602536818572       0.227824743057336     
   1.21497042956696       0.573205350609386      -0.711067477372097     
 -1.679411585101533E-002  0.870312194897252      -0.979690445843579     
   1.53314866029549      -0.141475722973811       0.776550165488387     
  0.385612253918590       0.168361309563453       0.378489272256990     
  0.190912454416361       0.114270481379397       0.322607093379846     
 -0.434192737134281       0.624954136287145      -4.411551645984027E-002
  0.249460146359438       0.636828101697968      -0.276479077959040     
  0.407269411014339      -0.151934964914708       0.232201460914686     
 -0.529376996970965       6.620670834345896E-002  4.609872938068758E-002
  0.328626169397605       0.296451036250129       0.543168312460173     
  0.166268983714998      -0.111898132948405       0.399834593100431     
 -0.583258232077261      -0.112465536817853       0.323994033657301     
  0.402710119371918      -0.375072454637425      -0.551030689300515     
  0.424316462686513      -0.424159947115529      -0.128228654199924     
 -0.126106445710072      -3.539082036110872E-002  0.292162401762047     
  0.823112543970460       6.713623783676211E-002 -0.557147383270530     
 -0.421149018611191       -1.12752429709986      -0.678522588285219     
 -3.679531228422413E-002  0.273865537545172       0.382670286813153     
  6.271240571662692E-002 -0.289331374301750      -0.361645105020308     
 -0.485278709123902      -8.697048990298524E-002 -0.196686963054119     
 -0.473276900933688      -8.992198057466390E-002 -0.439064459666299     
  0.278646559803019       0.205431419614209       0.324490408441405     
 -2.085116921061209E-002 -0.241631539718243       0.147807748160422     
  0.264071659296037      -0.135812519569682      -0.205412690543803     
 -0.649875205982130       0.433461616464324      -0.202713244281814     
 -0.427967504580734      -8.437209237875802E-002  0.530204434380155     
  -1.48731008300178      -1.065899978479559E-002  -1.01582350805908     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.0117923504904       -29.6732124957718       -15.1014246075567     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.46547034884925       -6.87528682118286        1.08117996056544     
**************************************************
     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
--------------------------------------------------
  1.845355835669322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07784933445507       0.248611107940378       2.270912658302016E-002
  3.903995307027067E-002   8.04003836885623       8.126998470387092E-002
 -1.572126505863602E-002 -1.615028010797476E-002   7.73789513450039     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.700763287690579       0.660463990721140        2.15573315313771     
   4.86391314787135       0.884274040625338        2.07236006539599     
  0.933305075096105        4.73238202267375        2.08095475603457     
  0.434354456936236       0.298256324832195        5.95240936893760     
   4.78010530489415        4.86060278052697        2.06329570479212     
   4.49280188739782       0.416108984675866        5.87206926207217     
  0.412610906856528        4.35724485460466        6.01221058658627     
   4.50775273994026        4.30501201243630        5.97634097441595     
   2.55751814900880        2.60698282666960        3.99559494130017     
   6.72652433072845        2.77009846088323        3.99616471803147     
   2.70566972153867        6.62043249499130        4.09854338762914     
   6.79475044498374        6.67329377603399        4.06954898075893     
   2.56410994798696        2.49954713655347       0.152655566269695     
   6.61052008970475        2.63301425181497       0.200116276176748     
   2.68649489240712        6.54874864137181       0.241074919504448     
   6.69946561181610        6.70025478251193       0.170997333989615     
   2.78739697117931        2.18638916726041        2.03882062574147     
   2.26080340344929       0.460574523580315        4.28494473030252     
  0.685956525677182        2.74418046907403        3.69974425993055     
   6.18150883923165        2.90749416683216        2.12853553120999     
   6.91824707922375       0.809660395318787        3.75618574187808     
   4.55929422778416        2.30044619687198        4.37414281364911     
   2.23579608341722        6.75118811831519        2.06043900503025     
   2.91532556616324        4.69602094515802        3.64468103401641     
  0.677627335576062        6.25066029948961        4.33196276448432     
   7.01254053522838        6.36700479963174        2.20949251221691     
   6.30728190573308        4.66546554115467        4.36275200863519     
   4.76259216448758        7.01325418284547        3.79328451912397     
   2.19770167542293        2.81816011646992        6.00980138282849     
   2.48474147904147       0.536148689497880        7.69174178771623     
  0.654255836217121        2.79038101644773       0.430634502528015     
   7.03197532117623        2.49563175039188        6.00215227046985     
   7.05856936623040       0.828920813040424       0.474209176936484     
   4.59995747439076        2.36878930425723        7.67259339641275     
   3.09552066695105        6.32663710556428        6.03941185176440     
   2.93694613019044        4.61495506245754       0.413661248138783     
  0.519570760070476        6.25582874459528        7.64326362674581     
   6.57763778913837        7.04011696526635        6.05377420717789     
   6.39301109389262        4.56346821070996        7.54784203648004     
   4.92735064884605        6.95411683009796       0.738341963584381     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.096336755851     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.525753630477578       1.274768530735322E-002 -0.462526104241544     
 -0.449197573829052      -0.838246566284761       0.348307609732576     
 -0.512482219525470      -0.447060012614953      -4.420805955820185E-002
  0.370767946773205       0.272347024465429       0.273240921377642     
  0.462367928249210       0.526491665186507       0.440272707466579     
 -0.227524436603176       3.919409679425486E-002  0.156506189927059     
 -0.514542412581556      -2.705855079424116E-002  0.299432907729278     
  4.212644613502966E-002  2.711972985877234E-002  1.823658681169295E-002
  0.790856947377069      -0.597156368958933       0.228917374847422     
 -0.520970650137617      -0.509537043212317       0.702020738265065     
 -0.191613547349335      -0.261254096330251      -0.458310243122766     
 -0.893136258082971       0.376683637981448       0.139967294938828     
  0.198162512565558       0.245306302329669       0.101893473120255     
  0.954433355185550        1.38262191814791      -0.719809752979801     
  0.143961516733787       0.901727756213938       -1.10231997408903     
  0.899899649873095      -0.313912894777784        1.40358908483454     
  0.188075758609605       0.253693752065320       0.583348803149482     
  0.316206208672960      -7.618420309920118E-002  0.194297892205081     
 -0.541853872064035       0.534764637041637      -6.937021753707411E-002
  0.476845160734752       0.285369967792451      -0.243047403840645     
  0.363753540257079      -4.869479332556283E-002  7.022408052566007E-002
 -0.645683023077494       0.182909479980052       7.506751721941060E-002
  0.224858913809488       0.388232730359837       0.806623132221636     
  0.290901563656414      -0.376963744838946       0.532546485897468     
 -0.505566677209250      -0.111814050907939       0.246898444057247     
  0.310741756284803      -0.227718224212040      -0.724464765525547     
  0.395561514046254      -0.367807267648777      -5.446317836730787E-002
 -8.531103721628137E-002  2.326258193717394E-002  0.163868951142752     
  0.810256321284529       0.157517538734927      -0.457578653046608     
 -0.397752869510155      -0.907478670680619      -0.756779981437844     
 -1.700382668877569E-002  0.163404687755736       0.412047101426866     
 -1.183999450502605E-002 -0.313227274149978      -0.378901060679773     
 -0.413811359527287      -0.460065266881154       2.444625667863516E-002
 -0.373637663824462      -0.317999876670037      -0.607431596401581     
  0.188883874779326       0.242675734445173       0.152208065696008     
 -2.060070583489526E-002 -0.117130123884668       0.237091156442578     
  0.260435943493502      -0.220725673931932      -0.261930861576656     
 -0.615965541620894       0.418283836815048      -0.736335231863639     
 -0.313368098413296       0.126236700368899       0.439390998379025     
 -0.960577060830948      -2.671189002908441E-002 -0.976501161258341     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.8454846862431       -24.6220190931014       -10.7519077565105     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.07372342619443       -7.84035664798999       0.501748837934015     
**************************************************
     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
--------------------------------------------------
  1.836993206304184E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89818848339166       0.202782339506033      -1.256981975575962E-002
  3.884641105843873E-002   8.03188893346072       0.157352498581603     
 -1.616302913034947E-002 -1.660409940744288E-002   7.95532827670637     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.841482388101277       0.747051762579762        2.06675853138108     
   4.89994377080142       0.814739818750837        2.13394709351239     
  0.863987330273726        4.66120986940634        2.23059049805165     
  0.473246730380607       0.281534494808928        6.05143356432063     
   4.81722671688438        4.93384355962610        2.20454570904573     
   4.34566575140202       0.385262476061652        6.08386422438866     
  0.467715330424695        4.33477153514774        6.16780669759030     
   4.42051004351710        4.41837373748956        6.07153910858860     
   2.69475307151315        2.51182003970441        4.18535682303262     
   6.62108139246609        2.69434979318745        4.10905673553904     
   2.64524367085949        6.62095043995358        4.18531087591878     
   6.64630498519793        6.77699150620399        4.22333195197371     
   2.63151681851780        2.57277568463441       0.180361370912184     
   6.58956859936733        2.63131083602794       0.145891483282233     
   2.64505520992802        6.60393768000149       0.272418254173629     
   6.57582218046558        6.72400135820828       0.206284607811674     
   2.96717182883975        2.30548923589552        2.08166612635702     
   2.37097148199458       0.481508002768766        4.48506032787597     
  0.760507630497212        2.81584231353416        3.74830208548066     
   6.17029667004820        2.96335487997743        2.15882298127829     
   6.93370416017476       0.810566027378176        3.84841844135959     
   4.54437518490544        2.22544346700252        4.50962909236029     
   2.38968762846095        6.98241802096523        2.33274559093328     
   3.16663915318377        4.63037508393617        4.00492994975464     
  0.607588684537291        6.33450235340153        4.50063117577328     
   6.95043134316799        6.36495820380996        2.07497291018583     
   6.28631269320215        4.59356451931276        4.53415184090840     
   4.83772350373379        7.09245934860247        3.88276791602226     
   2.26187132084614        3.01618053558209        6.30752711305391     
   2.20565561406431       0.495713020612275        7.81053880103287     
  0.796850983106714        2.78736521582956       0.450216525706978     
   6.95260555099246        2.44083774853962        6.03638991815071     
   6.83342004227211       0.718905905463721       0.426516956872561     
   4.47667060622376        2.22254435351553        7.72199721408175     
   2.94937675349986        6.33396579703933        6.09531827448298     
   3.13781284184085        4.73316148031734       0.603993788845031     
  0.629043178876200        6.21755259861952        7.89607409169817     
   6.29970010355184        7.04444113825055        6.19722490818781     
   6.33016298356362        4.59545967055132        7.70553222262636     
   4.55232928725234        6.94128383036552       0.463372103222034     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.860909679555     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.759622733362547E-002  0.201859919306482       0.159817055427014     
 -0.823057316686461       0.185161955840743      -0.412946785924917     
  0.464879114333316      -3.393641818483116E-002 -0.588826033144347     
  0.168954095837265       5.224067553078573E-002  0.310754562145535     
 -0.163362258861297      -0.213636841874224      -4.329308392587383E-002
  2.614191373310516E-004  0.358328874007810       0.323147901829816     
  -1.01392866977446       0.871493154939482       0.283172828501229     
  0.487623112443192      -0.234694919947478        1.00855164667923     
 -0.384679759382296       0.232556660900474      -0.503902702539992     
 -0.315572427566596       0.167046467884650       0.592671203654733     
  0.439017431999064      -0.324054033645568       0.897692555858936     
 -1.521777413587965E-002 -0.390261423484197      -5.750446191639356E-002
   1.02509909264186      -8.745753786958080E-002  6.960970514887574E-004
 -0.429702931820459        1.02356449254147      -0.730593944748497     
 -0.226884121974814       1.571704832082171E-002 -0.234689310390230     
  0.287269521308921      -0.569210513525284      -0.569826318679134     
 -0.198891865369504      -0.481479787658859       0.133016651694352     
 -0.287328475832615       0.552978247003850      -0.253848311081480     
  0.187831636314206       0.263030322258674       0.128903956792366     
  0.477154677300083      -0.203671598330327       0.194098296074509     
  0.149671567168644      -0.189734637031819      -0.686740204975519     
  0.136620608470504       0.248968838148661      -0.212988296224225     
 -0.134910355838402      -0.752470936372134      -0.115894810114415     
 -0.951908200881500       0.427772486548628      -0.860738276934503     
  0.194926747155134      -0.592384718715669      -3.235115976344127E-002
 -0.566331467424664      -3.636771993981443E-002  0.845007188226026     
  0.381393960624995       0.117338027275430      -0.763277067972520     
 -0.786393212237386      -0.430463704339872      -0.149458245421898     
   1.05035847127655      -0.575248201464213      -0.869472093947265     
  0.117648492643001      -0.243756400915274      -0.193775468043158     
  -1.12566035841653       0.527559325527514       0.938587609538769     
  0.315419914629477      -0.223735670537000       0.176321765720107     
  0.140795739805899       0.187606433307638       0.134675047631297     
  0.297733355997088       0.133244811158614       4.956341262547592E-002
  2.523007932439406E-002  0.134658499138843       5.752929803496170E-002
  -1.17462895004921      -0.250655328058696      -0.190752228091560     
  0.295246610713209      -8.652190083810253E-002 -0.160480731370617     
  0.555904401187454       1.456764578918050E-002  0.377162204565702     
  6.503918250868303E-003 -0.281552635723158       0.574074024181198     
   1.26429340259157       0.445103435685033       0.451573832493771     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.63722028472352       -30.9413596725880       -36.7025453957126     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.10998883451614       -12.0180763522091       -1.01873452758081     
**************************************************
     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
--------------------------------------------------
  1.836993206304184E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89791478622940       0.196051171820069      -1.671134186625654E-002
  3.883796096027194E-002   8.03007617369899       0.157159998557068     
 -1.616909733355885E-002 -1.661033320486461E-002   7.95831500327813     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.828659463717695       0.740771144813546        2.07807253231960     
   4.90218845372247       0.814297109011579        2.12953157743785     
  0.874281651709469        4.66616732292576        2.23222641679841     
  0.476662421341049       0.277080859911457        6.05584946041022     
   4.81287851237287        4.92679512175974        2.19631269726523     
   4.34431308746433       0.384401225388142        6.08331009499189     
  0.480720935506782        4.33221346957863        6.17738667493366     
   4.44034931497869        4.41303803159453        6.06624039547338     
   2.67972501942444        2.52006837347406        4.18945737733646     
   6.62279126424909        2.70434589046070        4.10697305203307     
   2.64609822035484        6.63328079983737        4.16360881251276     
   6.64916481266317        6.76801275306223        4.22324001026991     
   2.63351862580227        2.55742762556392       0.178189913802520     
   6.58675144913275        2.60925782563851       0.121440367001296     
   2.64480651128636        6.59605686745064       0.283269052036821     
   6.55714885035999        6.70758444509321       0.191300864097423     
   2.97063199697252        2.33895844938172        2.04950217707400     
   2.38953825021738       0.478918084535657        4.47603709383771     
  0.770240961265179        2.80683534200473        3.76424522110755     
   6.16923819474065        2.95221905677718        2.16005711188777     
   6.91642394535218       0.821476970158817        3.84303678831665     
   4.58753140291531        2.20045197757973        4.47158979573403     
   2.37596182776223        6.96155754239204        2.31909303291818     
   3.16536051471287        4.63776006690967        4.01288008152479     
  0.589157688193917        6.30624357620107        4.49835900268991     
   6.92041367563822        6.34056624612954        2.09849102508487     
   6.28801531346574        4.59398235131831        4.51920371591572     
   4.83703580405486        7.07324951011017        3.84856084065022     
   2.26395246970747        3.03175104638247        6.32245554869792     
   2.20586825790508       0.482339609520840        7.80357851913459     
  0.795858014900462        2.77283891335508       0.448450820466505     
   6.93967858055909        2.44991142897918        6.04474070423295     
   6.84166345572294       0.706602024428107       0.426593471272379     
   4.48684333850403        2.24768990668574        7.73635675063214     
   2.95424869299193        6.33508365484210        6.10841703333880     
   3.15318190899597        4.76080457827366       0.597499480763831     
  0.625477700318410        6.23994408683999        7.89405546468136     
   6.32267299085512        7.00496402505724        6.21782683764543     
   6.35998159145244        4.61034013804919        7.72290527870393     
   4.55444170629099        6.97435320722714       0.478328103552333     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.818969105079     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.700306648349075E-002  0.332649202633888      -3.912166406402084E-002
 -0.798071328309363       0.282672313184103      -0.334330305423694     
  0.254833860134713      -7.760115606647003E-002 -0.604721812199990     
  0.139533933340281       2.309686364810893E-002  0.368053189462413     
  1.388720053791533E-002 -0.281376181140178       0.100842299953374     
  0.102480421917666       0.316381064697591       0.286425062441150     
  -1.11055234728822        1.03529531902668       0.294800213192532     
  0.355086242550035      -0.161282537329926       0.999307827991721     
  0.231403126945032       0.152643805888013      -0.525418030752016     
 -0.456712509886508       1.128015739193865E-002  0.487843351058691     
  0.587014255696233      -0.633946367490928        1.30896311103478     
 -0.310081061099912      -0.450954181517051      -0.224339134540632     
  0.896288495438678       2.499767481004005E-002 -1.568895109868032E-002
 -0.354370013957163        1.23652226243258      -0.470764415741378     
 -0.170717393521871       0.246978536368894      -0.472471414364100     
  0.529938766712441      -0.610484133053422      -0.176378940037625     
 -0.245761444960357      -0.597196765727008       0.448875434676556     
 -0.429767035326785       0.630202692212531      -0.257582711403764     
 -8.543414667837150E-002  0.314622718302900       7.038154655787449E-002
  0.588709285621880      -0.154854247362545       0.172856901797076     
  0.375912599005713      -0.398991827613109      -0.587809940831335     
 -0.316937803607519       0.396572814061043      -2.181472124420305E-002
 -0.230431976492051      -0.644454118361533      -0.207073558336004     
 -0.977568213502816       0.336656047520753      -0.873824792674596     
  0.494154760483262      -0.388274431978669      -3.270714677244022E-002
 -0.301830704388356       4.807868066246267E-002  0.527592246823070     
  0.370061488418596       5.467186100491207E-002 -0.649258222569598     
 -0.717431465483073      -0.394305981525073       0.137644584353717     
   1.23625903311143      -0.723213109782308      -0.981839351377539     
  0.149093509756910      -0.167808795780636      -0.186135937426476     
  -1.12182176017327       0.527504115137466       0.966367072008345     
  0.390353228259213      -0.310409529197284       5.794352178770013E-002
  0.124909126924710       0.120520066525760       8.867330742150553E-002
  0.329496024477305      -3.409997701558162E-002 -0.180342334325340     
  5.993420962791337E-002  0.174610914981932      -3.896820656745123E-002
  -1.27205121619407      -0.329449667855669      -0.242121766139613     
  0.314053016944557      -0.181930089921804      -5.044048334974289E-002
  0.217063795980203       0.285429759381480       3.173229356789341E-002
 -0.161665135539195      -0.354400004312631       0.504293078010126     
   1.20001156593779       0.332330035965135       0.310681318250352     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.19644190089785       -31.5594013148375       -36.7258157889935     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.18384196152463       -12.1121857826117       0.217758028718667     
**************************************************
     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
--------------------------------------------------
  1.836993206304184E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89847341744159       0.188743892445585      -2.045911946777098E-002
  3.882782187076100E-002   8.02815643689581       0.157544956338525     
 -1.617352738585071E-002 -1.661488414812851E-002   7.96049544358878     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.816166519661315       0.734941865610972        2.08921647262110     
   4.90361210865161       0.814220209777361        2.12509474842529     
  0.884521003846168        4.67106620104599        2.23291382330606     
  0.480593193133818       0.273049898370334        6.05891614013400     
   4.80887506145618        4.91921157168705        2.18935411508581     
   4.34453774201306       0.383965323381559        6.08219196592570     
  0.492406626641112        4.33168790924634        6.18764567521006     
   4.46093223420347        4.40662032557213        6.06204609203442     
   2.66663135716370        2.52815256859571        4.19140324784527     
   6.62264147166466        2.71431031000244        4.10735875913294     
   2.64926492998815        6.64278378430496        4.14851154962581     
   6.65117021911451        6.75625195028418        4.22175094063943     
   2.63855226198971        2.54366334114465       0.176796964679608     
   6.58316734771891        2.59249766462386       9.704398561661860E-002
   2.64422270119174        6.58923741868941       0.291712836306811     
   6.54169586311427        6.68807680811407       0.176928287228540     
   2.97142678503778        2.36309283654041        2.02115986661524     
   2.39755824184294       0.482084881144120        4.46238874487854     
  0.778063709123861        2.80048289479461        3.78134521436310     
   6.17698969941941        2.93698925562033        2.16419239652008     
   6.90483981734494       0.825995652304416        3.82707500047523     
   4.62728794281743        2.18073559106110        4.43435668934903     
   2.35598912622101        6.92902580393098        2.30101328099573     
   3.15379856088180        4.64698717849376        4.01056735805415     
  0.577145807015718        6.27612865036407        4.49583328638458     
   6.88595119009256        6.32099072541599        2.13297924231003     
   6.29644861460785        4.59401569997340        4.49546518510298     
   4.82408662712961        7.04392590132997        3.81549790193336     
   2.28382359562373        3.03595963241115        6.32478903163440     
   2.21001936703454       0.464805483485457        7.79488029577997     
  0.782480920863707        2.76660782576509       0.457976455565422     
   6.93195744096442        2.45548852876777        6.05640820027550     
   6.85182684920689       0.692494756964442       0.428296544338869     
   4.49787858805686        2.27280119046963        7.74634819975887     
   2.95828712826727        6.33986608359090        6.12042122483476     
   3.15132671072445        4.78338786860107       0.589098897991152     
  0.628955004811537        6.26041505414568        7.89100640171565     
   6.35032500706106        6.96926333194878        6.23806653397477     
   6.39028933357342        4.61950370286171        7.74672953049486     
   4.57119146868202        7.01362230004895       0.498406218289101     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.829780465901     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.225684347790748E-002  0.419053481823220      -0.199464995034322     
 -0.712054164249985       0.326959176382140      -0.249338560707787     
  4.837874528085417E-002 -0.122282971017814      -0.576032283666225     
  0.145706110414890      -1.645952128250965E-002  0.427919372875770     
  0.129543971602833      -0.351422952917602       0.211667868482114     
  0.141119996136046       0.272445279777841       0.252011656183747     
  -1.03256546423919        1.06528375194951       0.296581566133168     
  0.178049030262324      -7.682164143508198E-002  0.906421348589362     
  0.646685130709155       0.114148803766766      -0.525662535538531     
 -0.478786177352313      -0.241156745482927       0.284467353315397     
  0.672118178090177      -0.858556978436576        1.46741750572891     
 -0.567588667012278      -0.484676589778178      -0.422455931793727     
  0.589198451951391       0.147938743674094      -0.104462813607769     
 -0.214906568478740        1.28443018829247      -0.124464069475811     
 -8.846758951404329E-002  0.498748775806426      -0.655199517445688     
  0.785711280087689      -0.531178777626866       0.298929703043090     
 -0.238464207117516      -0.662509767376878       0.768953794720302     
 -0.472857288013663       0.636313320991862      -0.247905586812340     
 -0.352308653715878       0.352057836293580       4.448964739293772E-002
  0.598628605475548      -5.300679990373064E-002  0.127048636531675     
  0.523961646768784      -0.535423726506860      -0.412462865316007     
 -0.617846614721630       0.506451090295382       0.201363944594764     
 -0.286486973712621      -0.501477836198897      -0.227056132647266     
 -0.911182596335306       0.210796755462611      -0.787961988801298     
  0.680670111383803      -0.205924762775977       3.118715205789959E-003
 -2.128620244090660E-003  9.482569936358778E-002  0.170390066948118     
  0.280135098615820      -1.414901415434147E-003 -0.425254095194053     
 -0.568480517878009      -0.310197022346564       0.428951129772515     
   1.18082877003188      -0.728719394974989      -0.988993922028995     
  0.171760847786256      -3.230516843526672E-002 -0.188221186460761     
 -0.852285252519365       0.475688971964776       0.832012411299809     
  0.416570598302794      -0.332463752259227      -0.115357207927463     
  9.286976093011790E-002  9.089355486810065E-002  1.919079876758426E-002
  0.373279545029062      -0.152202569503976      -0.340613078297869     
  0.147253321963568       0.161121051771425      -4.330651588444719E-002
  -1.19876708665621      -0.420052442112827      -0.270408696764134     
  0.224114994677151      -0.297712967103862       3.399279927871729E-002
 -0.105763302999142       0.490240670787590      -0.370022914494354     
 -0.358096562004390      -0.351283463124191       0.376686334180174     
  0.969158412408114       0.103203493580277       0.116980429274442     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.527660072166458       -32.2442515192744       -37.1043885773608     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.05833755205011       -12.2353397681117        1.52973057192145     
**************************************************
     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
--------------------------------------------------
  1.836993206304184E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89909030098043       0.180215274461166      -2.302093051700687E-002
  3.881467891269830E-002   8.02555209496174       0.157764519612636     
 -1.617469492537486E-002 -1.661608354845171E-002   7.96107009826408     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.803160743603923       0.729566152388281        2.09979146490944     
   4.90376885565740       0.813843863671779        2.12111875719439     
  0.893882173119603        4.67555220779022        2.23307792331654     
  0.483919266665134       0.268688794672923        6.06066014135457     
   4.80424708057438        4.90970782092456        2.18351265095993     
   4.34603302506701       0.382857313867528        6.08029518558469     
  0.502433113677734        4.33310214201391        6.19645173547925     
   4.48171131890328        4.39808476983624        6.05769497660121     
   2.65687748347318        2.53617012864924        4.19169645870645     
   6.62040055490682        2.72237821468245        4.10953620077556     
   2.65425551599618        6.64767804626833        4.13930375044464     
   6.64973948033052        6.73957030724109        4.21757254594586     
   2.64430686393248        2.53103974730902       0.174763812734837     
   6.57882594181560        2.57933327373225       7.295527417035198E-002
   2.64327388884343        6.58573547944860       0.297500965994458     
   6.52953747405369        6.66574776858041       0.164351856216587     
   2.96614793608407        2.37552114750949        2.00187383616303     
   2.39456444355233       0.491793688128228        4.44752666696383     
  0.780012529025206        2.79933789252080        3.79821861002314     
   6.19443265693133        2.91832478692120        2.16790047216871     
   6.90340778186231       0.822916173787997        3.80587017473082     
   4.65537569011543        2.16732259918866        4.40241432676259     
   2.32924903532985        6.88854801662437        2.28185633514147     
   3.12958165162385        4.66045615892302        3.99797110702419     
  0.575716821412175        6.24383840253199        4.49381035710682     
   6.85242658204648        6.30162210354265        2.16971983166022     
   6.30684863562957        4.59565211060652        4.46651660495546     
   4.80083056670767        7.00595532111430        3.78609109537006     
   2.31819916443386        3.02893420826424        6.31730914345651     
   2.21531070927513       0.444322296451334        7.78434490580713     
  0.762355829167394        2.76790437074988       0.476369492282651     
   6.92857643350470        2.45424904481061        6.06980604765014     
   6.86241119409260       0.674608788387815       0.431976026924951     
   4.51087084347792        2.29281703985662        7.75065511530620     
   2.96458828960742        6.34254760194746        6.13049845980959     
   3.13139506700651        4.79821669176592       0.578008795116819     
  0.640214745944635        6.27608057767700        7.88550256675549     
   6.37647131961703        6.93989894646211        6.25426552624856     
   6.41705080178380        4.62158128860803        7.77567208874644     
   4.59905221294595        7.05360458990782       0.522093437583195     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.877544998017     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.373999936252156E-002  0.486620451705727      -0.315015940618351     
 -0.595098464550787       0.340485354506611      -0.175431353705351     
 -0.122122562151893      -0.177970630594860      -0.533989980320569     
  0.171930165981786      -6.096903622907079E-002  0.454939041555014     
  0.168751161073258      -0.423077070139330       0.232223545834363     
  0.125773247843707       0.242976174977555       0.231965191195987     
 -0.795851808736930       0.990688298117630       0.299015755803866     
 -2.156723088646358E-002  1.166084746059773E-002  0.791897858930237     
  0.830897574876580       9.485184562446645E-002 -0.526572652899573     
 -0.373945575663967      -0.527811300023731       2.137246781705696E-002
  0.664213773345207      -0.963878013372723        1.43311617833721     
 -0.640517231771415      -0.490347519470675      -0.567033730100089     
  0.245906912108887       0.270479688802634      -0.185526290640065     
 -3.454836412842400E-002   1.20990772476408       0.299943340989193     
 -2.345633935793646E-002  0.659001315943238      -0.782249794336472     
   1.04134636091966      -0.369036301962879       0.772184008240842     
 -0.177029587690074      -0.687105947280614        1.00556724006255     
 -0.429306942561131       0.527865289023146      -0.223750002664066     
 -0.513147086178357       0.370572447164550       5.893944218570746E-002
  0.507749479311041       6.199484583279750E-002  5.318043582696434E-002
  0.544161427544183      -0.609836432133040      -0.193091874399294     
 -0.783656110418500       0.588197501127741       0.405414967648943     
 -0.280333337750524      -0.320819558620506      -0.173566263849430     
 -0.759458492081119       3.596505508024633E-002 -0.641470282524858     
  0.681567406448965      -2.577245062771056E-002  4.791621197525590E-002
  0.268759132431338       0.127512064377286      -0.146798170622756     
  0.145297377922656      -7.777620540552818E-002 -0.144108028954318     
 -0.407939442305979      -0.164332291613475       0.675659148557927     
  0.936697654583323      -0.620438259789822      -0.943640665226673     
  0.199725022996135       0.155715844111345      -0.193656038030241     
 -0.496875080882744       0.378885365782060       0.576305616286773     
  0.393341754955168      -0.289241485736301      -0.295708125777002     
  5.263634208830940E-002  0.122121618731041      -6.714973092024148E-002
  0.415417921053086      -0.220370885522309      -0.405607171645510     
  0.253932157426921       0.146530739632314      -1.741541698708756E-002
 -0.974338699345744      -0.505196042656582      -0.239229491781928     
  6.986296665262509E-002 -0.413291107693756       7.520516503285210E-002
 -0.367486308441269       0.606256224906351      -0.772286308401992     
 -0.545184578926287      -0.306998908806886       0.188312505267688     
  0.591598705647164      -0.187942808184038      -9.635535399954159E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.48349273731387       -31.9228307999290       -36.9645214307269     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.794108515305981       -12.3701914179290        2.27464423697657     
**************************************************
     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
--------------------------------------------------
  1.836993206304184E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86589891851719       0.139923641285813       1.416254022603088E-002
  3.871734150205074E-002   7.98472674486679       0.107440589523827     
 -1.597489448145058E-002 -1.641083078420802E-002   7.86272973762984     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.01773267983784       0.677897714401541        2.25704819112201     
   4.88534249027146       0.568847425358152        2.14811474249189     
   1.02047831853694        4.64628830733206        2.21184444698773     
  0.719896258202559       0.259198001228089        6.06938130473054     
   4.90748116350717        4.73227489883673        1.99180919312545     
   4.68990080222172       0.391876023372808        6.01002802274830     
  0.885314480526844        4.31891208406691        6.13815065645188     
   4.74624956866931        4.26871516713126        6.05230510779929     
   2.87009276176483        2.46120696876478        4.17669719521002     
   6.83586412754391        2.62274858132587        4.04702273378311     
   2.87113758885338        6.43132695668908        4.25025739381244     
   6.80182562982022        6.59424389977871        4.16599515488963     
   2.78630149130706        2.50123281471745       0.214286347304385     
   6.78020163986588        2.50301614421503       0.266143899071255     
   2.82749923703342        6.47745578528766       0.173088337920073     
   6.78299544478789        6.46346692107972       0.198929115976002     
   3.04005289551288        2.15897839476991        2.13814681915452     
   2.40786612787293       0.417437929269868        4.43271077131395     
  0.949534613411815        2.84132495382035        3.80522698152268     
   6.41832085115328        2.76172331559745        2.02446849894787     
   7.06183011376349       0.629695673343509        3.85878227625335     
   4.71568303606862        2.27357799169655        4.49199461477439     
   2.48654730430155        6.77409341996820        2.30546939723624     
   3.18638727013165        4.62162849814751        3.87613839143946     
  0.831244752048314        6.09061891882261        4.53208784686397     
   6.93418247775349        6.20339717199535        2.17069426059078     
   6.55993391194725        4.58771857753677        4.42285342153837     
   4.84910681904112        6.87366199496425        3.88980342673946     
   2.68175174669209        2.76082882353083        6.12491043421545     
   2.44076818352149       0.511828123869356        7.65986937873468     
  0.770817803059518        2.86789487084945       0.685557113944579     
   7.21609579238298        2.44747565215038        6.20917816110969     
   7.15480077383178       0.635653948266741       0.663796697166033     
   4.82907422735004        2.26221099293552        7.82567362198107     
   3.02478461685002        6.10970349810019        6.08315292721139     
   3.11396918649722        4.48435139423985       0.566005069035924     
  0.897708126602166        6.08496034016399        7.83464397060550     
   6.57010897662138        6.92305244777806        6.14492457995753     
   6.47230298845441        4.55558952332088        7.80916996686493     
   4.83224694936849        6.95024772982183       0.529942024810621     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.864991667971     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.101522808409398       0.140021533469662      -0.623759484480245     
  0.604547040017552       0.895285534806028      -0.524699698698176     
  0.197325507381596       0.123440766162930       0.157982737722655     
 -0.267662136072373       0.202764330025876       0.273548692439107     
  0.353224093062814      -0.448245949237075        1.25277930872445     
 -0.755278222256124       0.362449518089199       0.640957954819935     
  -1.08095539200288      -0.126263031813516      -2.154287042148684E-002
  0.360989710249367      -9.345596065890045E-002 -3.932090192934099E-002
 -0.860232289347007       0.446739414280185      -0.802885902307581     
 -0.290932326597870       0.190777085300018       0.475903757554332     
 -0.705203947519071       0.764855588535855       -1.25541298998919     
  2.542972689779505E-002 -0.704766584403207       3.258325975968858E-003
  0.278329402058718      -0.392426406464885       0.198859173654715     
  0.522590802496295       0.546592966503432      -0.770586129878351     
 -9.565752397562647E-004  0.598478078612635       0.681827398232841     
  0.480630721792095        1.17720967971244       0.505189653505345     
  0.330367084365097      -0.225800505713787       0.485350493883036     
  0.870264292200385      -0.250752005630420       3.581889552073917E-002
  0.200100544084232      -0.422222215546635       0.466477167571322     
 -0.715147570259496       0.440044024538571        1.74076166161017     
 -0.272227093426053      -9.398888220685071E-002  0.144047307635771     
   1.01734605669105      -0.269295833306285      -0.190987942155591     
  0.429067491655986      -0.328284702321317       3.462307246767422E-002
  0.127636652376546      -0.657121934768179      -0.120594496201307     
  0.163137921387049       0.493598906408155      -0.520715663774408     
  0.109089387931673       9.067405925718917E-002  0.140620988289812     
 -0.404338991740264      -0.348702666133512      -4.361156072803128E-002
 -0.198711376082100      -8.196677192448726E-002  0.631538591065818     
 -0.236230149717210       0.437914826059611       7.304800479268393E-002
  0.541005629121440      -0.154450230301330       0.421409529929336     
  0.705061405866576      -0.447227045580596      -0.834521549121455     
 -0.263206812467267      -0.558142727284728      -1.468750850935023E-002
 -0.618525283683279      -0.244544317190009       -1.11730348885739     
  0.100783935679787      -0.397622133225557      -0.733639789762024     
  0.932318963171846       6.457175211250588E-002  0.380906437836228     
 -0.214196497160826       0.162662559056829      -0.609950664184098     
 -0.571699078108718       0.205765601245468      -7.789653494140580E-002
 -0.160080690019575       5.027054079978290E-003  0.308298598850965     
 -0.462011924056597      -0.425037941901506      -0.247892679180485     
 -0.312587956984525      -0.645859395475845      -0.540720332248469     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.7328902028125       -4.30585927602552        4.27778018353847     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.93156095318458       -7.30108645143558       0.765864789147753     
**************************************************
     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
--------------------------------------------------
  1.841024295588234E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98732521211135       0.283751624121205       5.146102016076828E-002
  3.884113049908326E-002   7.96320237682040      -5.712655670209524E-003
 -1.584609344195042E-002 -1.627851491385955E-002   7.79933477965884     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.09118686971515       0.692785236020573        2.05676960183913     
   5.20882667767846       0.778590191854234        2.17482574192921     
   1.25847472980815        4.64343316049391        2.13297484922387     
  0.678174599561802       0.180124868816671        6.04564229730627     
   5.16126247174469        4.84632228855590        2.27469518667293     
   4.46532735560365       0.437110735927359        6.12840318463008     
  0.650526521420648        4.21147751338724        6.02722431220012     
   4.85012855537533        4.39380632619155        5.99303377314350     
   2.90979000754915        2.53569291804532        4.13986528215175     
   6.98713351398902        2.64270287789914        4.08544238315946     
   2.92516521980465        6.53264454944646        4.14523620256054     
   7.04215862027776        6.65642514702362        4.13360643391895     
   2.95359226323725        2.59728847363169       0.233249947770589     
   6.92942388263402        2.72627787348322       0.190173817174189     
   2.95912702145781        6.51447200854909       0.174435550097521     
   7.02367241100708        6.54812643261467       0.218737494869519     
   3.16608369837294        2.07173931437971        2.06808938182035     
   2.52822047627272       0.443813657580340        4.45966373022426     
   1.02130013105481        2.72753856389020        3.82142186164506     
   6.64405068409737        2.94397602218714        2.03622767302861     
   7.26619613550672       0.768394556715333        3.76965661139567     
   4.74883775010202        2.20366152028748        4.39443208223678     
   2.45249258369131        6.74106851813854        2.23429520104747     
   3.33247497923129        4.57662071684193        3.79368963173133     
  0.906220440794908        6.14004249301266        4.60569999277486     
   7.33742777272870        6.31523668062574        2.20308445316611     
   6.71852279392275        4.62343387642043        4.30968372281175     
   5.00393851094804        6.92027307139038        3.69868210698000     
   2.72815519587692        3.08179092280172        6.04388317469753     
   2.42981457744920       0.348605633140997        7.66477533450288     
  0.979444264121330        2.89102694796606       0.473014367711302     
   7.29857035757909        2.48740974907564        6.06495532930263     
   7.27611777245871       0.677349737002755       0.593671775209567     
   4.81088112964219        2.17360088817185        7.68907021944137     
   3.40608851265243        6.25700217450588        5.93684061155471     
   3.37766419674651        4.65967724208168       0.514921651015907     
   1.01529594988261        6.15036381019729        7.60813264961260     
   6.54581455100346        6.93115910438288        6.05076021849440     
   6.65380586510592        4.65446206861498        7.79139373859424     
   4.86894032576305        6.90164683656904       0.518889728302895     
==================================================
     Total energy (eV)
--------------------------------------------------
  -334.011613363786     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.693227794999981E-002  0.152920764448698       0.359122255956306     
 -0.121165109077993      -0.180059538076198      -0.328768849107140     
 -0.132511234043862      -0.419628101404225       0.139580228181222     
 -0.265404526530042       8.623406002192315E-002  0.174637199910492     
 -0.158774862257585       0.403563020642054      -0.995300284870469     
   1.29638439090321      -0.103246511086363      -0.508039421657000     
  0.883190696230418       0.475828539915187       0.155489032260972     
 -0.404107471258347      -4.059491902283377E-002  0.432262242905229     
 -0.106336821443559      -0.258276039098510      -0.546369236304849     
 -0.180298079681796       0.307250784883027      -0.396360946888794     
  0.158941800400319      -0.258418241156710      -0.957755140320520     
  -1.26797161839241       0.287149805423024      -5.581909695804788E-002
 -0.163659493261850       0.311360284191840      -0.557169681725798     
  8.352192484217749E-002 -0.886814829734210       0.246680084617212     
  0.172802249528182      -0.619372620449827       0.402369523535154     
 -0.692851204727559        1.51374169355057       8.128099279496655E-002
 -0.157297595697260       0.412142427312964       0.596377618368355     
  0.182072724831852       0.122455303625548       0.155921307959695     
  0.227929576305259       0.445693249863917      -0.201438168500517     
 -0.354338622784901      -0.297921770519542        1.29266089118013     
 -0.120511636569021      -0.347108965711261       0.318314649578222     
  0.907056857480754       0.373359251966372       8.410714558809179E-003
  0.362190395548978      -0.304852317839199       0.172557176903098     
 -0.321101820142404       0.330914031555292      -0.141412276444815     
  6.443365822267795E-002 -3.110751334483849E-002 -0.784231885478178     
 -0.332308168003246       6.801425952849180E-002  0.104368176360217     
 -0.384741058570588      -0.498994156507256       0.442478164348133     
  0.325804078206960      -0.323155273111171       0.260946985817248     
  0.137391113678320      -0.722839101375656       0.455024620566824     
  0.497881295457312       0.939185168311507      -0.259216135823179     
  0.758702586402628      -0.331491381464777      -0.150244415261849     
 -0.560532284153528      -7.773228127998906E-002  0.244494760952859     
 -0.389066203889917       0.229567305638485      -0.756648022482467     
  0.213622572685760       0.576600869208776       0.107873896667280     
 -0.132267967987365      -8.251754030513891E-002  0.589210116333709     
 -0.260695974813414      -0.345425081843423       0.245031020398012     
 -0.316908097079405      -0.725380018432491       0.168743609223485     
  0.557536339235078       1.271483816476794E-002 -0.129681957591839     
 -0.279171445207059      -0.397475638429849      -0.629176166812325     
  0.326566291893983       0.217524324940809       0.240357586637493     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.23068293960351        18.8946253656680        3.72091335479967     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.154618921794348        2.77876741305924       -5.69395502987943     
**************************************************
     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
--------------------------------------------------
  1.841024295588234E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98982515042036       0.280217830541163       5.162987109742882E-002
  3.882453593865607E-002   7.96086228050979      -3.148304582037374E-003
 -1.583952464539026E-002 -1.627176686236225E-002   7.79610166456400     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.09280993616254       0.689551607372716        2.04784416774998     
   5.21479131774473       0.775539812714789        2.17371588019530     
   1.26101466579660        4.63271438936582        2.13237425540029     
  0.674170307579183       0.170411925387371        6.04478441197018     
   5.17100041844325        4.84322212529852        2.28395057304132     
   4.47074127733660       0.438119646906217        6.12348912026458     
  0.642632994536400        4.21500107612666        6.02412810859704     
   4.83878020054277        4.38747759896086        5.99919512844227     
   2.91249850546702        2.53646705706917        4.14572075941022     
   6.99250324527493        2.65948888262669        4.10317251673813     
   2.92511828202193        6.51334404202833        4.14979542220740     
   7.03460621434326        6.66178540128675        4.14707110722645     
   2.96382220652759        2.58964644804633       0.232704880239973     
   6.93487501535814        2.71608147023638       0.181375954111213     
   2.96026658118416        6.53542130754945       0.190297347627963     
   7.01689657734873        6.53397825979499       0.216479790732237     
   3.12520924680467        2.07797809771764        2.06482750374111     
   2.52104769600959       0.433464067561823        4.46984708665721     
   1.00436800159837        2.73540607175890        3.84826157076464     
   6.64973049735340        2.95491718681851        2.05552861805113     
   7.29260023062354       0.790219035239055        3.73283811565724     
   4.75707211799552        2.20322098783162        4.40500033184505     
   2.45461431215512        6.73719121252820        2.24376522002864     
   3.31349053782653        4.59712950886704        3.76705600256453     
  0.918199942254493        6.12804684130679        4.59192611682209     
   7.32321557334187        6.28520122347513        2.18912620357585     
   6.75536370321597        4.61194629102312        4.32438260216790     
   5.03432434834420        6.94660121478450        3.70543513279876     
   2.72246999544052        3.09603466410731        6.07281121879246     
   2.42777899593521       0.342974714231594        7.66154759792969     
  0.988115899653632        2.88988872837660       0.500320145860761     
   7.31730707139925        2.51685710517663        6.03912196407764     
   7.28279831404058       0.661844362766964       0.609616040456108     
   4.80432651012254        2.15770125688786        7.65516244361938     
   3.39905821192924        6.28228919934593        5.95525530030710     
   3.40206291825271        4.64754738979052       0.517029967019290     
   1.00702750314652        6.14091317712779        7.60310747285642     
   6.58282235123059        6.90705883313789        6.02231279196489     
   6.62751866211209        4.64226292731498        7.78641193563861     
   4.89086502113306        6.87712279966408       0.524594572624115     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.923504975981     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.718514852465350E-002  0.231224773124517       0.555835724946729     
 -6.972896118774760E-002 -3.699504260615693E-002 -0.283174095900752     
 -0.186303824391685      -0.391756542050823       0.190801324784853     
 -0.146965153110196       0.119395863902919       1.014879919614996E-002
 -0.100147571998122       0.395030975448718       -1.11998425550601     
   1.23092662198164      -0.234330979647879      -0.678398703706021     
   1.01369887225345       0.610269064983491       0.212286393856691     
 -0.396499047457366       2.793545627751232E-002  0.544064230043865     
 -0.421994084909644      -0.279050593109836      -0.505386663714291     
 -9.818662342655791E-002  9.732579370593061E-002 -0.787097060897015     
 -2.099040439786563E-002  9.197161897801277E-002 -0.891840943693584     
 -0.903937584752123       0.121464183045040      -0.473689935181148     
 -0.430989539462284       0.525752701778432      -0.513679096104849     
  6.744317276240529E-002 -0.719095949070021       0.534992175777553     
  0.246248206737741       -1.29915350936385       0.419492099534766     
 -0.622576609729216        1.43193186997942       0.179562547107930     
  0.283967805214026       0.335646805754864       0.609558706599353     
  0.264467365987661       0.168621872000161       0.127834092959819     
  0.575717338232360       0.411480077801044      -0.260535434617917     
 -0.423683080517324      -0.390752903833694        1.11586097443621     
 -0.320897747668301      -0.373755103034318       0.575536667425773     
  0.832238485489983       0.448840886826782      -5.859900687225375E-002
  0.466119953226079      -0.269793204487361      -2.737705845913808E-002
 -0.159974616587082       0.121889996390591       0.152876774371954     
 -0.137285004589392       0.101419843772601      -0.760232445360914     
 -0.303657060227054       0.145658493501407       0.266247638301962     
 -0.693985158292584      -0.396357571214595       0.379913524490480     
  0.243600959456912      -0.454290562234749       0.306351516596084     
  0.252016816500702      -0.777696464992610       0.205314443388929     
  0.500131269630718        1.12332298342276      -0.245221884500999     
  0.718668151639881      -0.383533312577468      -0.370976874493325     
 -0.695631406402882      -0.502792168792533       0.500736736325323     
 -0.534583879450217       0.300745680274131      -0.997627018467639     
  0.277423663290412       0.605902150270592       0.349182521789850     
 -2.060300045920958E-002 -0.365259258085206       0.471500981691714     
 -0.346126001711085      -0.110027593036048       0.230832605527986     
 -0.296409464332236      -0.616309454049946       0.257656028664659     
  0.323896808416194       0.190615804865720       0.237071955312935     
 -0.185346139119565      -0.401502617775712      -0.663093656401462     
  0.298188955330370       0.398931233237540       0.195280789577090     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.4516311806771        22.8624447350895        5.78613276228853     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.49869271439808        2.32640664871149       -5.10449491550703     
**************************************************
     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
--------------------------------------------------
  1.841024295588234E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79799111611179       8.808625600871997E-002 -7.723204436380543E-002
  3.880448772021351E-002   8.00038910085845       0.102110714933417     
 -1.614644989275030E-002 -1.658706774359576E-002   7.94716809374696     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.830687091473675       0.299301294135418        2.76651993469474     
   4.76584671493602       0.429570971046320        2.67921466629329     
  0.918962880960170        4.26206260978735        2.96858367458683     
  0.566684257036638       0.102458125364951        6.67955993984864     
   4.68691461580043        4.45933450741368        2.78616866623951     
   4.55123573632281       0.170819412777718        6.67583092039282     
  0.480873879966276        4.12739197958659        6.79445030255502     
   4.44041895667734        3.92904722337412        6.74529222888695     
   2.61887741450978        2.24648123542424        4.77590760066048     
   6.55800153606039        2.29165572090867        4.70457933014314     
   2.64199810937068        6.26191480991198        4.75486100728646     
   6.54898824143922        6.16595949929669        4.74171988644595     
   2.48988952999349        2.23975674786804       0.768959047634001     
   6.57856595822766        2.35388804682954       0.792476373084680     
   2.67902722358202        6.32176863911111       0.723770607275744     
   6.60665424810621        6.30204339430064       0.878851530665749     
   2.82959886187156        1.83752584425405        2.83068054308875     
   2.44751872673624       0.183882446474784        5.06960155576760     
  0.660359359097093        2.51760163622125        4.67569981487695     
   6.18222182526981        2.51180257699734        2.83025873781011     
   6.74734438626870       0.282897017929620        4.29922416852203     
   4.65055327356786        2.03293923001470        5.06836717448116     
   2.28162480476620        6.33079404144459        2.93687743703800     
   2.92936723325766        4.12652028149496        4.43329989994649     
  0.672698815335538        5.95935680179550        5.10920664457315     
   6.90199047098187        5.97852005886434        2.77750850744655     
   6.28173215435116        4.21034930151722        5.19918067823602     
   4.63531814639256        6.41024818736425        4.40940270529884     
   2.33353498118380        2.51780234747131        6.71178348691574     
   2.26936648294638       0.180960802556777       0.672167950066614     
  0.648208257495060        2.49219240021932        1.29516135471403     
   6.75812267081686        1.92487940437632        6.53782371429172     
   6.87578479393319       0.361797190851627        1.19199708966272     
   4.56605877272840        1.87610652073548       0.393234940497781     
   3.01284710704439        5.96511702881196        6.69726616043347     
   2.98007523454575        4.35142988242305        1.11970814071459     
  0.745189148620773        5.78915868350826       0.449877245747075     
   6.38514533228111        6.83419746075035        6.76908880496590     
   6.30335392235931        4.29027581666195       0.333493238841212     
   4.68782318956016        6.65035995717129        1.11348464826598     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.710590922201     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.201208533940913      -1.851024435807166E-002  0.540328747336578     
  0.217487784262443      -0.256622385134505       0.241426044096303     
 -8.673427263609258E-002  0.441636612283367      -0.975887359518496     
 -2.822062562211553E-002 -0.448518740601673      -6.497592113802540E-002
 -0.124396264331910       0.157725054738938      -0.289282932491341     
 -0.502049905161978      -7.396262370750180E-002 -0.177056442806258     
  8.875464367704744E-002  2.029913814746936E-003 -1.181690259981403E-002
 -0.152537372286970       0.578963153245263       0.255166088951806     
  0.594477409176273      -0.997158184912748      -7.285786257654182E-002
 -0.563640576369701      -0.759354390449411       4.874422839702319E-002
  0.756802834379451      -0.455788245683375        1.56778466861671     
 -0.111186334385220        1.40544716513114       0.216932108631231     
   1.56697316587370      -6.257474849556502E-002  0.477810295701889     
 -0.699866440018269      -0.751687615640360      -4.223487762252508E-002
  1.710014560218757E-002  -1.52026333860655       0.699049674516074     
  0.268002991216108       0.205202371072076       -1.05085193819056     
 -0.100921258300071       0.453086043448096       0.277635757830337     
 -0.275818422628399       0.462975537806659      -0.232838056162268     
  0.132846704973371      -0.172020464820877      -0.833038742846897     
 -0.246631563893765       0.791306354398071       0.125414501849711     
  0.107356393560067       0.507182642082410       0.271098840871312     
 -0.937212965523793      -0.137628237616103      -0.259368738642470     
  7.875962607442402E-002  0.302758037151095      -0.610258022773596     
 -0.206283672408869       0.615561699357074       0.244681018201472     
  0.316379860008972      -0.252034847481684       0.242716734956816     
 -0.195157415910231      -0.779974427004340       2.158505818270183E-002
  0.221246970110940       0.251893370181232      -0.651891653112618     
 -7.931992558850275E-002  8.936655740378474E-002 -0.162166350495792     
 -1.438493730285381E-002 -2.293347262847861E-002  0.164522304263172     
 -0.175739723749644       0.257643351747161      -0.927059054355468     
  0.128392051452272       0.333443312728975      -0.644418368083714     
  0.518701436048422      -5.520082932873744E-002   1.04962676465780     
 -0.390838145595206       6.626996197931791E-004 -0.932041747702780     
  9.100555572249978E-002  0.677846752283527       0.560630722817699     
  0.117658612024754       9.584664232389260E-002 -0.332640340233697     
  6.202670167625885E-002 -0.567435617373892      -0.156684628874511     
 -0.388069764128057        1.17424132571643       0.722750753376412     
  0.563509160058709      -0.827047834445240       0.115868871643628     
 -0.210085435217220      -0.385882739936458       0.476193866913479     
 -0.155546655260456      -0.247841949596525       8.273038027689750E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.2784627670658       -13.1612804196842       -5.25007760126493     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.30777630647539       -4.29253096898598        10.0748306386729     
**************************************************
     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
--------------------------------------------------
  1.841024295588234E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79357625367168       8.790108361300708E-002 -8.901888785909506E-002
  3.878605517589481E-002   7.99727581052602       0.103719259164356     
 -1.614878811879865E-002 -1.658946977712747E-002   7.94831895201983     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.834829232747893       0.304896874692155        2.76390661549991     
   4.76670581380807       0.420415873349558        2.66972451056148     
  0.917933703474541        4.26532105312689        2.96127678381834     
  0.581536558709272       9.489299744780989E-002   6.67953343114375     
   4.68243490873006        4.46437981042082        2.77327769183959     
   4.55433243250664       0.174076084493654        6.68348835545600     
  0.471841721279034        4.11940616675396        6.79979034696730     
   4.44526508205968        3.92059108883325        6.74130469703938     
   2.60984160862863        2.24198270745647        4.77140528568714     
   6.57277354865962        2.30631295702278        4.68506737237684     
   2.63729065704579        6.24744901574449        4.78328169160825     
   6.53297156522333        6.17688657272117        4.73132098798549     
   2.49904781878995        2.22533507895894       0.757873171810322     
   6.57308969316482        2.35777875305760       0.777090247489773     
   2.67721196134291        6.30688780645982       0.715350335694690     
   6.58539203960689        6.31004669755674       0.874196701512624     
   2.80959204516025        1.83167434744186        2.82341998405960     
   2.42782381843682       0.189079557994354        5.10061421027675     
  0.649033656801375        2.54832766323345        4.69090505800925     
   6.16171657556329        2.55189421068703        2.81069984961426     
   6.77048764086188       0.277494640591940        4.29977962417111     
   4.65484979494244        2.05772809818242        5.07878045562109     
   2.26234786270681        6.34616538632322        2.92086449845449     
   2.95563013895714        4.15863746543231        4.45086655779654     
  0.649888565102621        5.92991124779931        5.11300349277960     
   6.86381507834511        5.97732265838193        2.78113115940012     
   6.29473465360727        4.16974507267659        5.19175263224253     
   4.63169133661471        6.40374423096060        4.39974952722085     
   2.34472875981038        2.49880801466021        6.73313749317528     
   2.23991443303716       0.182396904778528       0.658169513251209     
  0.630616511618818        2.46783255980360        1.29087665051199     
   6.72098587703276        1.92111032174676        6.53747172717808     
   6.87227874116157       0.391216355077068        1.17325510397271     
   4.58075048752454        1.87194938544482       0.372099434741672     
   2.99903340378813        5.96268318732672        6.69493154351900     
   2.97021744590431        4.34133148729841        1.10150753316763     
  0.755880560300104        5.78350443597172       0.447312892881689     
   6.42301121368559        6.82895890708912        6.77318653285064     
   6.34857430134903        4.28688634037110       0.352049292688584     
   4.65708575490003        6.62741022337457        1.12733670060563     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.705071007316     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.230419122945165      -0.102831836272526       0.495715526467405     
  0.247018259782257      -9.716603221409086E-002  0.351899117139008     
 -9.600135951289734E-002  0.543127783159987      -0.958925832905568     
 -0.227704811126896      -0.307058433300867       4.125609093928807E-002
 -0.171715617586360       0.145626184271504      -0.176531320999649     
 -0.310954960889978      -3.327369363014809E-002 -0.395258408540939     
  0.224298925553739       2.775865602836193E-003  2.900913691141121E-002
 -0.104108363804404       0.490377405290529       0.167839144318116     
  0.790001363988089      -0.742554454047112       0.155460616572484     
  -1.00182686298202      -0.967627969484048       0.387410728113222     
  0.570243774517243      -0.390254647258320       0.895376126447286     
  0.119728907921100        1.15048286260153       0.331700126483494     
   1.23640180124153      -4.167331866668745E-004  0.603981204790679     
 -0.602965668792813      -0.827335686552494       5.125337684677184E-003
 -0.259085968553050       -1.36242686807098       0.783337696145097     
  0.615909975526193       9.428026405325415E-002  -1.03837862399531     
  5.620268804359566E-002  0.458897725233800       0.144895436169012     
 -9.933494521230365E-002  0.287086743578418      -0.448110305476814     
  0.381990819570239      -0.237275690523880      -0.896939080990877     
 -0.136073845095958       0.463909149668791       0.236328706524762     
 -6.794963902625679E-002  0.720220614365824       0.120436054463948     
  -1.00895360560464      -0.399054876056235      -0.419605946906835     
  0.198652638456217       0.164200575393499      -0.138543483023664     
 -0.443237661277487       0.360787942152492       0.178964810476180     
  0.490545402510496      -0.188899550795871       0.151552258737758     
 -8.385329245308717E-002 -0.745811649444881      -0.137824986381476     
  4.191031805637352E-002  0.759170764685425      -0.609173156407554     
 -7.948487936075867E-002  0.248398075748880      -2.641769712416557E-002
 -9.091711005995169E-002  7.599362828883573E-002  3.241527260323030E-002
  9.362677696428012E-002  0.124720066248672      -0.895012629759168     
  0.484921855477327       0.481855514598248      -0.589581902458336     
  0.730716142562903      -9.269819143006459E-002  0.861099550283967     
 -0.598504935368261      -0.221236484610500      -0.782444100449752     
 -5.022439057336638E-002  0.691377563051031       0.729088662873658     
  0.232309597727223       9.633044106565850E-002 -0.249858387321380     
  0.118957546420416      -0.613105379768668      -9.909224031526322E-002
 -0.356898630172176        1.24534595815822       0.821484515253527     
  2.559941244142710E-002 -0.795503228780378       0.102555113346465     
 -0.574477451387781      -0.379213246146732       0.307215211462074     
 -5.455033343047271E-002 -9.761541289017074E-002 -7.762858631192136E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.6678486755424       -11.2930904640643       -6.75653966127310     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.31933028025702       -3.19418674430928        9.52548214312616     
**************************************************
     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
--------------------------------------------------
  1.841024295588234E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79069198504680       8.635202426274491E-002 -9.989012609349829E-002
  3.876469261530986E-002   7.99366727881691       0.105582636358952     
 -1.615216678078025E-002 -1.659294063887242E-002   7.94998190547839     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.838436416471220       0.310469536034629        2.76164302338666     
   4.76834990214100       0.408976939129192        2.66215575247865     
  0.917683414218292        4.26943741842399        2.95246353845205     
  0.596863527243883       8.682233188914655E-002   6.67923332959009     
   4.67853469938126        4.46812362199020        2.76224894578577     
   4.55740282828455       0.176549539538559        6.69223281524449     
  0.462989011622109        4.11156498522045        6.80619775931314     
   4.45023389427755        3.91233053348562        6.73868799523102     
   2.60427274521793        2.23499011465786        4.76762299825497     
   6.58420342124323        2.31547124223375        4.66622069662319     
   2.63457726431288        6.22960899970347        4.81548301043352     
   6.51805935268869        6.19101083665778        4.72428354157315     
   2.51455073695569        2.20759499139311       0.749437880545251     
   6.56525135045561        2.35606214621540       0.762029027441988     
   2.67521806278191        6.28626072555330       0.712564998887888     
   6.56832661858631        6.31732593060991       0.865980010860046     
   2.78997592273643        1.83292859339884        2.81561239385304     
   2.40604000711910       0.200714189062048        5.13030337068654     
  0.644186849135176        2.57723577878682        4.69414707907023     
   6.14399384583242        2.59589928827140        2.79420502295436     
   6.79533381852470       0.281733478129801        4.30586742160453     
   4.64795158587754        2.07321094633777        5.08464226897096     
   2.24760162754835        6.36526972795733        2.90525499187946     
   2.97688240406734        4.19499592862988        4.47064803113840     
  0.632463963036140        5.90044541057137        5.12045472998803     
   6.82348070240783        5.96351721157154        2.78365413017939     
   6.30751907434874        4.14115610824121        5.17795205735985     
   4.63010213014898        6.39667851013600        4.38961406796567     
   2.35589738267171        2.47624508039334        6.76090410118013     
   2.20877094350772       0.184133884442911       0.632888284646203     
  0.620594242896535        2.45193837384379        1.27481274069420     
   6.70003053982657        1.91452861494585        6.55525686775805     
   6.86369402177833       0.416792322284991        1.14070414529191     
   4.59692078839906        1.87561990921456       0.362911387727725     
   2.98852421381185        5.96212212667099        6.68988631310507     
   2.96222996333582        4.32453466833782        1.08160250180539     
  0.766143114136653        5.79442901934531       0.456208008857140     
   6.46408664626699        6.81312702069631        6.77998897012169     
   6.38340869008373        4.27253826079678       0.376389008823087     
   4.62079330768531        6.60011052349039        1.13810799168160     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.694797683354     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.278121744066013      -0.155503014720471       0.349307549404433     
  0.228123498946334       1.712315181095152E-002  0.402821243141207     
 -0.151484369409612       0.620196890222336      -0.970870942103232     
 -0.417131197408717      -0.176456509534398       0.203149394112597     
 -0.214526005911091       0.170770864705758      -9.882377532311629E-002
 -0.126144647112591      -1.888833129666154E-002 -0.520007295572159     
  0.336501410097873       3.256273533623653E-002  0.143638947777785     
 -6.306733611883455E-002  0.438166253672319       9.620217573838664E-002
  0.876139360732843      -0.486287109632532       0.363481114456271     
  -1.29389934038955       -1.10102967083823       0.728173703153926     
  0.383371529543996      -0.247605608775944       0.237198025651511     
  0.402029659177561       0.877160034045532       0.414447245171299     
  0.901979638644037       8.555792936534440E-002  0.728931233268200     
 -0.408065849318995      -0.836653095401105       5.380626187724113E-002
 -0.521683343489046       -1.13613952366841       0.802626843406560     
  0.847810353553429      -3.130393514134112E-002 -0.959630827682135     
  0.227217728962649       0.406526465765724      -1.773901928766967E-002
  0.135253817407617       5.607473310937364E-002 -0.693982715695029     
  0.574597453979851      -0.319115748205608      -0.871109543956575     
  2.535544360373191E-002  5.421355132839328E-002  0.306650587129664     
 -0.242510606253626       0.812339167863389      -5.932770578195169E-002
 -0.947678505610438      -0.598664176002578      -0.506637401344541     
  0.285627045423543       1.875530376007548E-002  0.224218063589983     
 -0.614472997245632       8.207463406385282E-002  0.134978393290358     
  0.594811675174861      -0.104203785581313       3.596740375565639E-002
  3.214110895510215E-002 -0.608036023704659      -0.234726793664650     
 -0.149177543759860        1.07438794645838      -0.470831960055390     
 -0.104080430625406       0.457237142849208       0.110107949000478     
 -0.155361368785857       0.215208006249480      -0.155240705952548     
  0.399707354815152       2.254408792969160E-002 -0.736176488021943     
  0.704773410694363       0.571203122224257      -0.490558901811056     
  0.801608604528234      -1.149032501574417E-002  0.488527661544726     
 -0.718269828177215      -0.430940300017092      -0.471364006691054     
 -0.246460132237954       0.611142787825131       0.810898900797765     
  0.350254483968091       7.033504014984518E-002 -4.180533733608818E-002
  0.138578617446744      -0.617806861515213      -5.370557555660762E-002
 -0.289940210056687        1.11015521742767       0.774228575211910     
 -0.553324943550918      -0.746387223195843       1.917508587767935E-002
 -0.824707855636274      -0.271022970526997       0.109700969626298     
  8.207983507702972E-002  9.435330351655979E-002 -0.205683925127444     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.0650012261283       -9.38992086560888       -9.77874670012449     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.31213749717083       -2.86182027598792        9.03471759252117     
**************************************************
     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
--------------------------------------------------
  1.848875346813210E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85052733275069       4.028173277650989E-002 -0.106494747561500     
  3.827811043322538E-002   7.88579003779982       8.607237903431089E-002
 -1.616300194621331E-002 -1.660407148307965E-002   7.95531489692923     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.843691948830343       0.387604950731458        2.73814677488964     
   4.78150126514829       0.286565485156072        2.71600508685817     
  0.886449766421806        4.32911643366214        2.74030635805044     
  0.736202595195468       2.783014980853354E-002   6.72033931397157     
   4.68159083783843        4.45910486087899        2.71761185585500     
   4.59093990006902       0.139484745284125        6.80373578904574     
  0.451060102311083        3.97351840934962        6.89575337175015     
   4.50708508519764        3.89136757914760        6.70154364255115     
   2.67774822142680        2.11027692630114        4.78676819610042     
   6.52476652730680        2.23787489874604        4.66388479135043     
   2.78865336032488        6.11062707982534        4.87847061538581     
   6.65239828560331        6.24264784575761        4.75845705247447     
   2.64668976631426        2.19007075893527       0.800907687242361     
   6.54821116374421        2.20377092604964       0.774781561171834     
   2.70367991797688        6.09359230785334       0.857805145569393     
   6.53808399764237        6.14423825250310       0.721723376979134     
   3.00222164572918        1.80642003945519        2.78977058888556     
   2.20079769893082       0.138767554377668        4.86038580177275     
  0.716018016954219        2.35705036821695        4.32913324829781     
   6.33377829894204        2.36549748505513        2.68975880456690     
   6.96769531254632       0.167377184342143        4.36253528848332     
   4.65828020206375        1.75517115094661        5.09755206617415     
   2.50758997122905        6.10120657443859        2.77498076577826     
   3.09438254057350        4.16565395478030        4.54867884358172     
  0.692112198423459        5.87950490784608        5.32375739447951     
   6.92316577968475        5.86695718464163        2.74667835051418     
   6.22740219593755        4.15111135535678        4.98412492164965     
   4.70457605974043        6.55232796626395        4.66124379084278     
   2.32201031336188        2.34950361924428        6.75098286698278     
   2.54093181500964       0.182633013182914       0.543869394738165     
  0.710207068404842        2.50130343116986        1.05092982281679     
   6.88216227158127        1.97514705287494        6.62980100263175     
   6.74445728360415       0.203671154742112        1.00419483153395     
   4.59894140393322        1.95302867390988       0.396980773300813     
   3.06932092105515        5.90961620210266        6.80252001541660     
   2.87479782304794        4.14734670135000        1.16739519453577     
  0.687206164252782        5.85498305417246       0.493639894714296     
   6.44536387997740        6.52083875012389        6.77153423986365     
   6.29852549698816        4.23737673797167       0.374830025898139     
   4.77981917758419        6.26796438323851        1.22438924817115     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.624978296961     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.361127256340826      -7.189228536073192E-002  0.438919627866567     
  0.356502886702284       0.424444235248827       0.376493138187820     
 -0.298906464353126      -0.817649810021025       0.784498670589993     
 -0.817207068836458      -6.198216934035895E-002 -4.320841880780531E-002
  0.669304867381372       -1.24615622769010        1.07924809443963     
 -6.117756166562546E-002 -0.561068978028735      -0.349188773041926     
  0.235542476007712       0.379524595851340      -0.816656489040198     
 -0.157922812219612       0.394724492005372      -0.301488612548320     
 -0.469540007201787       0.263754076105559      -0.787123787546191     
   1.22303771447240      -0.661300159718030      -0.182645588936625     
  -1.00001382869207      -0.165333186878486      -0.298464068263840     
  0.137228095645596       -1.18636184970950       0.437072240413221     
  0.395804773214682      -0.132399907551056      -8.082759373912154E-002
  0.363006652782676      -1.415723084898931E-002 -0.587800163497535     
 -8.233760752685708E-002  0.111381620580207       -1.12722473056958     
   2.44258515150584       0.164526943130031       0.208186100573867     
 -0.363741261287820       0.214185977857144      -0.129904403671834     
  0.860330268234202      -0.126134162517266       0.263258643466497     
  0.167636545315084       0.606854726699025       0.311244079326142     
 -0.833275405716304       0.336567899382530       0.536103895662292     
 -0.272727677931962        1.06542547204044      -0.151827750150906     
 -0.596639868568674       0.450603366076206      -0.291727855928838     
 -0.235535116818015        1.20836640309645       0.815966272387847     
 -0.245036903257787      -0.254804316964978       0.225018371863436     
  0.279127239844751      -0.601079990835744      -0.675650283326601     
 -0.253689146449063      -0.165204637339905      -0.110650042526962     
  0.205594544820892       0.351493322276137       9.804020307288352E-002
  0.127927598049896      -0.110030016306986      -0.912948621419119     
  0.176660135557341       0.248379359027985      -0.132771418198834     
 -0.362444235442705      -0.399853177787705       0.161915961397769     
 -0.141942431488444      -0.445271463058296       0.363001414074673     
  0.130240025414764      -0.115665191443394       0.183581983787010     
  4.446264507189805E-002  0.130394284833690      -0.116794730789224     
  6.574709550885377E-002  0.411946017946248       0.330782112638649     
  0.200719525402242       8.011739914690420E-002  0.804061911487011     
  0.156074952801181      -0.215304392465287      -0.795765640526463     
 -9.158757520121078E-003  0.135974766483789       0.481183717423112     
 -0.347621623471118       7.649671027188205E-002  0.137465833774381     
  0.110510363863641      -0.506265852103665       0.273689931344228     
  -1.44849520009224       0.805132615905608      -0.413784093686228     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.6732116143068        8.34456697840708       -10.0795637982119     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.36105901287606       -7.28001752059321        7.28958118077403     
**************************************************
     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
--------------------------------------------------
  1.848875346813210E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85983359923385       3.913967602110479E-002 -9.678067948651430E-002
  3.824453450002328E-002   7.87707211249490       8.165310215895513E-002
 -1.615708272750165E-002 -1.659799073576427E-002   7.95240149947033     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.843239402199442       0.393984362367369        2.73999413768181     
   4.78473474702601       0.286186736443627        2.73118962165643     
  0.878726037655588        4.32437114757410        2.73211734533580     
  0.742322542596496       2.810009409596331E-002   6.72111093055854     
   4.68844886547185        4.44733844618313        2.72751674798758     
   4.58741557764330       0.128628504471495        6.80763066134586     
  0.457457602071277        3.96534370167122        6.89219474104376     
   4.50891433442788        3.89909209856992        6.69513536846263     
   2.68537025547688        2.11171754340104        4.76756354641746     
   6.54299361997363        2.21994720325732        4.66392592320854     
   2.80319435523220        6.10569639186824        4.85933675433221     
   6.66950242394655        6.21694229776874        4.76137298293174     
   2.64668614335429        2.20746008611493       0.796947570988798     
   6.55932221718249        2.20097271530244       0.774004787972310     
   2.72956550540475        6.11745638042131       0.852493347645706     
   6.53891190557256        6.12808892433616       0.735729592582796     
   2.99416998663429        1.79132962502431        2.81902929094006     
   2.19986368772021       0.169230780816431        4.87125134584705     
  0.692485821102769        2.35618921211142        4.32805531919263     
   6.32502730174697        2.36740176590348        2.74698272099185     
   6.97135346933256       0.170322006268748        4.37853343549878     
   4.65529334817332        1.78243899143054        5.09936588478818     
   2.54553971675734        6.10354663845898        2.77432471167457     
   3.11755801097131        4.16559534282392        4.52855813716277     
  0.677562494360234        5.84742638587552        5.33991260234083     
   6.94938048467112        5.85427416536009        2.76571396581499     
   6.24698151343304        4.16577039908761        4.96413755340250     
   4.71695868795150        6.51216243010847        4.64462578844591     
   2.30990753959329        2.33837147872786        6.75554939068195     
   2.52460677408634       0.162300426473789       0.569379622629335     
  0.695178609840245        2.48250025311353        1.06625858806801     
   6.88456871021816        1.95284737980556        6.62405696751900     
   6.78618810301579       0.205811870950048       0.982324581470496     
   4.63305996711200        1.96713690409686       0.362241583438726     
   3.05382416932939        5.91331530079679        6.80077224800517     
   2.87944844733321        4.13844505077210        1.18387222186502     
  0.715251348661546        5.81779830177766       0.457114389659138     
   6.48162533898802        6.53034591533758        6.78988485922723     
   6.34515608540493        4.24160058348297       0.403762766503975     
   4.78284466672888        6.24682530717778        1.24794444665099     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.602843001339     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.374614975068812      -0.104921094212893       0.382261749615103     
  0.407883896055107       0.405761497907359       0.395711322072896     
 -0.137249335122068      -0.741039584485225       0.713031176223031     
 -0.957359287570701      -0.135599299161087       4.361745385595077E-002
  0.706671573679480       -1.32801169894429        1.12383441975632     
  0.161353153579690      -0.351143198042926      -0.493565996146955     
  0.205066786958304       0.349349610421846      -0.887356189252338     
  1.156946272102438E-002  0.286389867281492      -0.338141521653344     
 -0.576640130031865       0.338644368839709      -0.444807940069146     
   1.12351094043206      -0.437580375418958       0.134010801827005     
  -1.14888817022548      -8.417298682008924E-002 -0.202909304131720     
  0.143928270143489       -1.01548079210358       0.519050990155424     
  0.411501493574011      -0.339724173057860       2.207936196155353E-002
  0.382401404834752      -4.624449526939514E-002 -0.376336225725110     
 -0.441641135621044      -0.529972019467081      -0.849234166549443     
   2.84375477784997       0.368783052661624       4.579253360272710E-002
 -0.249108357322466       0.233312632977291      -0.354118907372473     
  0.934367859494186      -0.420036430793953       0.174537510272473     
  0.286302463137878       0.633870638267530       0.274570966597668     
 -0.859802201489508       0.192125246234781      -7.325712980679366E-002
 -0.321014717771732       0.854952836171647      -0.192814084814749     
 -0.423071256741891       0.240628175918703      -0.187954989730214     
 -0.449258376448308        1.20002802408929       0.746630059084124     
 -0.422961857215625      -0.449400940716440       0.444690439995818     
  0.453779321725495      -0.389678092493344      -0.886787232354866     
 -0.299457965869228       1.205058248623934E-002 -0.256513696020331     
  0.109944297318127       9.865551577280587E-002  0.331754742003470     
  0.236189940975987       0.105166745510520      -0.767792383695782     
  0.311737368055431       0.296002567839044      -0.387329350468070     
 -0.113814429859149       6.030462544921218E-003  9.827807683584977E-002
 -8.718434612205821E-002 -0.377024283617508       0.351326291920832     
  0.157671828997054       5.900474285881589E-002  1.838889533729007E-002
 -0.153033718148042       4.178427205303822E-002  0.161531930016144     
 -0.197502555137696       0.324134132295617       0.514404329618210     
  0.433117642083933       6.322613685423967E-002  0.755388774845165     
  0.186856333427885      -5.398782789245814E-002 -0.886226771558211     
 -4.281547488336690E-002  0.332148925664323       0.819689874347431     
 -0.713367713691917      -5.943341226263902E-004 -3.314204972308415E-002
 -0.191698827181090      -0.680557939055894       0.138266548072748     
  -1.34637953099078        1.02170492918793      -0.616048096337549     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.6887441929160        9.24040395236955       -7.99768723743094     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.880166851350550       -6.60025866364070        6.01872622536753     
**************************************************
     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
--------------------------------------------------
  1.848875346813210E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86976463290620       3.869372376803307E-002 -8.560750632372299E-002
  3.821245020258377E-002   7.86921216148415       7.856545704409271E-002
 -1.615061224273839E-002 -1.659134367898788E-002   7.94921677277068     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.842520654811715       0.400330785131293        2.74200633494593     
   4.78880484453714       0.286627057796683        2.74842192812901     
  0.870725671698690        4.31715876366864        2.72668368882799     
  0.747020696769032       2.940660440184796E-002   6.72190715646548     
   4.69689114534795        4.43374106452762        2.74159710348712     
   4.58432708354242       0.117268478001595        6.81031396861991     
  0.464120245277262        3.95800851851428        6.88768410813974     
   4.51120953914309        3.90822959353236        6.68908975285572     
   2.69105184466933        2.11417691916019        4.74847426506596     
   6.56627049143548        2.20104058747160        4.66741498708930     
   2.81327720994891        6.10080353481830        4.84074296318119     
   6.68866026877428        6.18770139225875        4.76597325409684     
   2.64807967714533        2.22325624677072       0.794504608168634     
   6.57197939462210        2.19903103922050       0.771402428028893     
   2.75426454970202        6.13821365324375       0.845596571207464     
   6.55173847844647        6.11530094047229       0.752566664362037     
   2.98093399520028        1.78225688316073        2.84410276773294     
   2.21138780436208       0.193505750764663        4.88331137313893     
  0.675678985462071        2.36736981086811        4.32951812366436     
   6.30679339795002        2.37404551547627        2.80272915483612     
   6.97195809076732       0.183597291377384        4.39172519193978     
   4.64448883381373        1.81410719260401        5.10491352705284     
   2.57716108499768        6.12868684684549        2.78863271655044     
   3.13465971341655        4.15684543785298        4.51581887312400     
  0.669798752149128        5.80956048905760        5.34254191030995     
   6.96990929800666        5.84362338469490        2.78556377081745     
   6.26744715073881        4.18422708967182        4.95047771020438     
   4.73616524615023        6.47383546092017        4.62177078589582     
   2.30490077697494        2.33141878104910        6.75704371542911     
   2.50938782663290       0.145035094395555       0.597431134229538     
  0.679116962239144        2.45889542339287        1.08685862537968     
   6.89053998949171        1.93208104549666        6.62201086069081     
   6.82636360127031       0.208418946599084       0.965272812126133     
   4.66407438494375        1.98572781821146       0.334876498119545     
   3.04529849053714        5.92244196389131        6.80991988459591     
   2.88657775618135        4.12852802617796        1.18870978036331     
  0.745989187689585        5.78696458796948       0.437980505571539     
   6.50494568307510        6.53924639048628        6.80963230157413     
   6.38725399651322        4.23899478185173       0.434563453561671     
   4.76838277304637        6.24214257487784        1.26350286253581     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.624497621175     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.362579188318333      -0.174935832659056       0.322286177938867     
  0.406691411185542       0.345738999750095       0.394668651918847     
  4.222117976105606E-002 -0.619932635548943       0.653415234955815     
  -1.04165363139017      -0.197979838880581       0.103688773430893     
  0.713765823306948       -1.25049961855813        1.02288532746041     
  0.322994637093528      -0.102751579698695      -0.582238497776122     
  0.179270846868384       0.283925956032422      -0.922313802412286     
  0.138387840510701       0.174107958419094      -0.325848763646666     
 -0.623176688109250       0.421982564219114      -6.092451594677637E-002
  0.909346108988648      -0.203987481627623       0.484390709619906     
  -1.16786241843868      -3.112522307710605E-002 -6.788691318016113E-002
  8.668369045513966E-002 -0.711734560855647       0.562798182159232     
  0.408070372663732      -0.527216831782644       0.113290730431131     
  0.367881584763264      -7.922471746202181E-002 -0.204096318520059     
 -0.714920484769826       -1.11352710233950      -0.411444281830035     
   2.70294472954771       0.569455318441573       2.120465860407314E-002
 -0.127020779010805       0.244078543313713      -0.565625992515199     
  0.892988913762182      -0.548798334537210       0.134695395057863     
  0.382268314570773       0.579572951173364       0.228941134346019     
 -0.830533758952995       8.770341228383746E-002 -0.544653598628209     
 -0.322777411274808       0.570314775004816      -0.196863358909800     
 -0.185625776572652       3.117967251669837E-002 -0.109288507146207     
 -0.647926420235346       0.999866814520823       0.473383600669991     
 -0.581198849557474      -0.551016605201747       0.574484215214512     
  0.556141842767214      -0.147404962332941      -0.965700551170755     
 -0.326607716811698       0.142385718871650      -0.416939890134536     
  3.765037474269435E-002 -0.215967098889891       0.525007590402753     
  0.271166600457549       0.258406882522501      -0.583078032226151     
  0.343001522910875       0.309072194828584      -0.568814148753622     
  2.989500128512483E-002  0.477755429031946      -3.634291189961023E-002
  1.142790777876187E-002 -0.285716277612140       0.295529459153815     
  0.236978044013888       0.191833345446927      -0.203191616437886     
 -0.280164346225719      -4.819580011126952E-002  0.401174410636814     
 -0.413544986946933       0.176912675037396       0.621212333604142     
  0.586193434946377       4.593640430758750E-002  0.536723640470497     
  0.202461455272576       0.166631162942290      -0.816253625548762     
 -5.201535640073379E-002  0.499404908572792        1.02015403537009     
 -0.867527013157499      -0.115151598361284      -0.201949909272476     
 -0.391900425177504      -0.711301380412686       3.442745810828087E-002
 -0.880842175818526        1.04756975271156      -0.773753641578056     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.3945948008519        9.62606102343373       -6.69920431055537     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.815152191033288       -5.99002194461257        4.28389432839940     
**************************************************
     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
--------------------------------------------------
  1.848875346813210E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94759098610929       2.834545393102286E-002 -1.912468072971654E-002
  3.807897547955898E-002   7.83801632676888       6.934473712390188E-002
 -1.611063666480775E-002 -1.655027721390397E-002   7.92954107689030     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.836638105608187       0.419107114168586        2.76109991826514     
   4.82046887713892       0.302086828184544        2.88165385352683     
  0.822701672581101        4.27061079706627        2.73229288542508     
  0.748998055813727       3.717495833033169E-002   6.72610272411768     
   4.78900355647703        4.30492625073235        2.86713005012211     
   4.59126730232025       5.142861473668092E-002   6.79650204818760     
  0.533234175602549        3.92699601558218        6.81776054205874     
   4.54518342934457        3.96774630149025        6.63714452777784     
   2.67433578404841        2.16931390116125        4.68869455132574     
   6.74888379662116        2.10448388494646        4.75798212348300     
   2.78205530611532        6.09872069708650        4.74126741049769     
   6.82996754290040        6.01118938723065        4.84115308967079     
   2.70374974938011        2.22210183563604       0.793980870871154     
   6.67173877232364        2.15317826936199       0.739698029212702     
   2.80996522249754        6.13967970384012       0.857005164679288     
   6.85665318232152        6.10415487880109       0.861385767394011     
   2.93444846303276        1.89570364838073        2.73981559344705     
   2.51025406622149       0.180000394078274        5.04641502217058     
  0.764177481560463        2.55772539717055        4.37377523945501     
   6.02689506325243        2.40345299924075        2.84229791336163     
   6.95464475076766       0.214501415672800        4.41921735345544     
   4.61634520276448        1.92860522656696        5.14488837789442     
   2.49270446988416        6.52617536657328        2.86639805753019     
   3.00877483528135        4.05387803691559        4.57517915279440     
  0.797296048214301        5.64316665908139        5.05322078454133     
   6.98823529902670        5.83484986454630        2.77110097928007     
   6.45562145431836        4.10287579149975        5.09065426589524     
   4.91823353598913        6.31756999177703        4.41305250072842     
   2.34931995114491        2.39917062598796        6.66759971339831     
   2.44433387961453       0.313345016257507       0.595519385497593     
  0.646925884859447        2.33148720361390        1.26421096100714     
   7.13562519888411        1.88109182057198        6.61120810026311     
   6.95303141699044       0.247115838951824        1.04827642841213     
   4.74328528772825        2.06724762571855       0.356850952728337     
   3.19180303106193        6.00918381498459        6.81217553979998     
   3.00352276675075        4.21910800409653        1.02401811470705     
  0.891880637755830        5.78589788424824       0.677126404354282     
   6.49295956119481        6.40914155194704        6.78853975122566     
   6.54578838913242        4.07474640870274       0.612977793733710     
   4.71219387785908        6.47870565328363        1.11247805429148     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.719608105443     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.198140370265887      -0.223428548173783      -0.285529814941585     
  2.475610110829203E-002  0.163476384643083      -0.737386313409673     
  0.500392688824576       3.210239319522257E-002  0.253503821874727     
 -0.160503863507963      -2.898735722368005E-002  0.205156842422970     
  0.163415800677235       1.773597718962960E-002 -0.847349367107234     
  0.307671987872699       0.803292199627346      -2.118964508129562E-002
  0.101568023089984       0.307627217601665      -0.434395756014802     
  0.288892706626324      -0.298120481405675       0.827640672379066     
  0.559652411108444      -0.233462489287836       0.811048453985498     
  -1.06945921578768       0.799279691389260      -0.581823776955647     
  8.021613988651460E-003 -0.200690215688120       0.704419612803791     
 -0.608812024114778       0.720901818798795      -0.585506018923760     
  0.456161067948432       1.777379847502982E-002 -0.124672085195869     
 -0.384896853749814       7.339883610164694E-002  0.627694912423848     
  0.211561993440848       0.363808284809420       0.307641234808102     
  -1.34755537919440       0.241059937056141      -0.444772108126547     
  0.219131672803129       0.116284904223696       0.751407436138104     
 -0.416963954488246       0.368637845781563      -0.244351673903803     
 -0.203285836151546      -0.937098891915089       1.699821729203691E-002
   1.25547120953763      -0.406246967359209       0.425206138024059     
  0.492104500742877       0.133269793357552       0.115419330565629     
  5.102899178131550E-002 -0.198449244915481      -0.162634206315610     
  0.173729321846803       -1.00802086098136      -0.512368712135356     
  0.410779622135896        1.26561983562717      -0.448029391305989     
 -0.357245630541199       0.599526709325416       0.434369391704376     
  0.123588897218452      -0.366433988288158       0.355386164799020     
 -1.423088329428654E-002 -0.486630985127323       8.897533387680799E-002
 -0.748214491998938      -0.512691007021680       0.796290958283536     
 -0.186595923121908       0.210668451374526       0.433933025990720     
 -0.122026122085626      -0.628615956764379      -0.644535018115249     
  0.207933784791262       0.573111620194038      -0.586001236000951     
  0.271030887598998      -1.049995364517026E-002  0.547519044461339     
  7.718425718842804E-002 -0.188930351630325      -2.630512907734562E-002
 -0.291353314913234      -0.424967839202236      -0.184643254069411     
 -0.568867441596067      -0.516602741015636      -0.399496238897405     
  1.080202824723528E-002 -0.697900454974117       0.369000044583913     
 -0.352131995895531       0.347887187032672      -0.820629839690829     
  0.843411279510396      -0.317479023590043       0.281506061637784     
  0.117298685830435       0.848669940826579      -0.541615580682357     
  0.160770940346687      -0.346358947800854       0.274387520585422     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.54732431442388        14.9820279236052       -16.4138662480482     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.67472483594433       -9.47622387499579       -4.27598548682132     
**************************************************
     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
--------------------------------------------------
  1.848875346813210E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95760147844685       2.550374688349310E-002 -1.271655292795759E-002
  3.806215320466442E-002   7.83477193892579       6.984051073132506E-002
 -1.610469318225084E-002 -1.654417154061432E-002   7.92661573694046     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.835918734796183       0.418305260472728        2.76281993012591     
   4.82400208843013       0.304305776283795        2.89588259847333     
  0.818933628246945        4.26508870539527        2.73869439564395     
  0.747889463503167       3.933377927066716E-002   6.72774680467621     
   4.80148239736739        4.28552895889986        2.88267587862557     
   4.59405178869579       4.839839549395929E-002   6.78926539426234     
  0.543402963508354        3.92432157309068        6.80384701662423     
   4.55347725431021        3.97487096784398        6.63226744110630     
   2.67339431634968        2.17376300289313        4.69685487200755     
   6.76099610664069        2.09917661142169        4.76955516801150     
   2.77025686340666        6.09450928979455        4.73923203698792     
   6.84318695037203        5.99911717151061        4.84735027910202     
   2.71724228029546        2.21251270510263       0.794879649794238     
   6.67876004627005        2.14303271331572       0.739477813020891     
   2.80533538830089        6.13216041814185       0.871870312456034     
   6.89312458283558        6.10680293013422       0.871778408631120     
   2.94579021947516        1.93351219603317        2.71914164281448     
   2.54920067925983       0.181073295806810        5.06318300956679     
  0.786937636876364        2.55363869062055        4.37935571279951     
   6.02207548932025        2.38387513028275        2.83695085985658     
   6.96920093667176       0.196678604525805        4.41992838552492     
   4.62755619935588        1.92048110655874        5.14831436801122     
   2.45104843374880        6.54777189701033        2.84109202234480     
   2.99763008714031        4.08450997249779        4.56930643884405     
  0.803724488475181        5.65557706647117        5.00601812492413     
   6.98067303862186        5.82480363101518        2.76470620515868     
   6.48045425276442        4.05334950754458        5.13221811871837     
   4.91692474742907        6.28606200534179        4.40678189916629     
   2.34992888851351        2.42404193458790        6.66278449510483     
   2.42837262519808       0.334828985962173       0.552179523507096     
  0.656398956858278        2.34842891306511        1.26526376347869     
   7.19486041518262        1.87884840068647        6.63332097616296     
   6.95979008869648       0.264517966218958        1.07592857159477     
   4.74003032869039        2.05564780858388       0.370112954221572     
   3.20745269935949        6.00111296967591        6.77636592385083     
   3.02148907138971        4.22504528717754        1.00941180069173     
  0.902893460460219        5.80957659145392       0.707189913548109     
   6.51769929268442        6.35370631089304        6.77560490834256     
   6.55939931535211        4.07454475377787       0.617978602773795     
   4.73664114037051        6.50786420659456        1.08960251345509     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.575517220452     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.310401422941517      -1.144731975009336E-002 -0.325347466766151     
  2.384599783736466E-002  4.762474658516282E-002 -0.809007343838086     
  0.559267201787169       4.148602509748261E-002  0.131251808162579     
 -5.841241576704784E-002 -7.585842695833196E-002  0.111672334229139     
  6.884596063627912E-002  6.998835684336924E-002  -1.03863814717373     
  0.338892894196881       0.600789110843571       6.068032092140409E-002
  1.832876167988280E-002  0.419531600514442      -0.264586502875598     
  0.258180374942539      -0.234232048137601       0.972302430038455     
  0.732810394311121      -0.144757362309381       0.661438890124547     
 -0.991679482021279       0.580452489648428      -0.529871570699414     
  0.166110915416158      -0.101066239867093       0.550974700091197     
 -0.692718952266828       0.608545939049727      -0.722089404153061     
  0.356556299732243       0.305028085421492      -0.239492706356154     
 -0.308614048044748       0.388079382788865       0.669144776628561     
  0.597691139899463       0.556061722035274       1.974301671111837E-002
  -1.69149661215601       0.136428258638528      -0.563102521262013     
  0.246928200343940      -5.918861062407910E-002  0.900084190092973     
 -0.531619144305347       0.303364415396353      -0.367864202623366     
 -0.344772566552245      -0.943472641287862      -2.087850102542586E-003
   1.35685498650551      -0.305849082770144       0.450845108776328     
  0.416841622957466       0.340995709586044       0.206476463949186     
 -3.830579396164779E-002 -6.043619736808375E-002 -0.179846565440409     
  0.541810785990959       -1.09774276664354      -0.105339762697938     
  0.459840936172581       0.979092302129371      -0.440152653749747     
 -0.433273501822929       0.529285614656642       0.605136152682505     
  0.169103714079839      -0.435020190569675       0.565010560886977     
  5.216572079359782E-002 -0.135760715659386      -0.189709785220721     
 -0.677303913919203      -0.441508267259551       0.780065080288322     
 -3.899577475163443E-002  0.129798933571754       0.528902990304243     
 -2.893036154119646E-002 -0.765299272844507      -0.458513743620954     
  0.200132699917156       0.476039573227278      -0.577634053219324     
  3.590630626756381E-002 -8.881035317579715E-002  0.502922320792606     
  0.152102628899020      -0.398302377134068      -0.151337106904931     
 -0.243633434642251      -0.396414088509714      -0.288693004548898     
 -0.680089477762451      -0.508570327141342      -0.181680470830093     
 -2.661131306764875E-003 -0.788956847794257       0.422895231947104     
 -0.503504536317714       0.233084684807172      -0.983769498318721     
  0.798755908282263      -3.700381417687110E-002  0.446661675978158     
  0.128244760747750       0.670157082157863      -0.518929925443009     
 -0.121418065895135      -0.399633189429397       0.375567950353905     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.63346975678351        16.9124731260866       -16.4453794825844     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.15120982137276       -9.64920635266740       -3.94595412333745     
**************************************************
     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
--------------------------------------------------
  1.874118264188894E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96896735835138       2.294833220404801E-002 -7.258984704021938E-003
  3.804499119481151E-002   7.83130810514067       6.997502070371639E-002
 -1.609764184346417E-002 -1.653692777898582E-002   7.92314511801194     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.835592767389521       0.418445288145727        2.76368263663958     
   4.82885382717497       0.306410638891665        2.90875643036620     
  0.816845694753030        4.25959687672450        2.74472846573832     
  0.747161986610518       4.190433209660983E-002   6.72863222771363     
   4.81574979161768        4.26537900175320        2.89519220588555     
   4.59695462960847       4.651939117593110E-002   6.78184339620599     
  0.554357095512108        3.92296609986801        6.78804868049439     
   4.56313011564296        3.98141224206725        6.62805887265817     
   2.67636899754779        2.17625550181416        4.70716152331011     
   6.77017544583929        2.09643747683318        4.77804551199961     
   2.75878214579070        6.09079832398326        4.73920923600017     
   6.85226133478981        5.99008940315927        4.84917718759195     
   2.73171318411582        2.20552461820541       0.796623301947172     
   6.68677582265808        2.13470662463005       0.742148195529610     
   2.80275595224572        6.12791393323202       0.887170596309880     
   6.92243943794637        6.11005042397396       0.878793160200701     
   2.96225400152065        1.96891731603723        2.70756045357066     
   2.57994004366805       0.185261149027562        5.07137700064803     
  0.803871133187124        2.53476752939769        4.38696213655061     
   6.03649025497359        2.35701442328559        2.83723668262183     
   6.98779267428365       0.182731205427765        4.41912632071063     
   4.63995795904976        1.91140335504698        5.15102639751009     
   2.41722764931190        6.55024006764956        2.81546850577505     
   2.99512496989046        4.12948269001966        4.55675564339300     
  0.802757962390119        5.67364816100948        4.96564372721369     
   6.97454706484744        5.80597285413080        2.76496802171146     
   6.50711010004558        4.00450738411811        5.16832820639894     
   4.91037046611343        6.24979533983513        4.40810947389565     
   2.34928072046469        2.45093710280180        6.66335000046092     
   2.41732812657370       0.342996348183084       0.499840584304764     
  0.666734571329493        2.37416799421134        1.25792117554868     
   7.25182994612027        1.87338024612517        6.66121030240450     
   6.97071172632567       0.278718054769392        1.09938297926669     
   4.73773228057034        2.03884958582094       0.379637134949764     
   3.21087780592539        5.98401736863809        6.73608842658508     
   3.04272538766124        4.21940667181544        1.00344667723148     
  0.906327675870671        5.83662060301885       0.725086234874746     
   6.55219778881562        6.29761932514353        6.76618799421550     
   6.57497667201711        4.08504618142610       0.616023576293940     
   4.75989728221506        6.53192573163097        1.07076405866220     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.500328582159     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.400624246688642       0.161704175818213      -0.357746136000206     
  4.869345250688300E-002 -8.728534926253323E-002 -0.845884343767861     
  0.619502993935545       4.757426780184765E-002  1.914852777363306E-002
  1.998469177324099E-003 -0.155030766588624      -1.378374669930908E-002
 -7.658933495174291E-003  8.772683582835213E-002  -1.19628302096137     
  0.331637067916835       0.372621469633518       0.134314835785532     
 -9.267518088720578E-002  0.535762098230448      -6.686167171667827E-002
  0.232195615041138      -0.177270816893748        1.08993363583702     
  0.813677392538422      -1.223743001762199E-003  0.504184972533429     
 -0.812435582129436       0.274779864367896      -0.384625683912066     
  0.304258565279390       3.896434650297232E-002  0.416057921472157     
 -0.695285316622103       0.511886105820897      -0.804911320589231     
  0.243179123839637       0.520790891451660      -0.365732418902602     
 -0.209140224227031       0.719058978641613       0.648809456434583     
  0.834032605444792       0.553923600877366      -0.274174322052580     
  -1.91436306633237       4.953876539055962E-003 -0.617276138378051     
  0.253425128252370      -0.263291193282873       0.957988845620894     
 -0.591020567303013       0.137647782102086      -0.465086577724954     
 -0.413428040084731      -0.850272758643310      -4.902629829236042E-002
   1.34500124371218      -0.133698345534909       0.445747571053371     
  0.285921440350719       0.484948784731829       0.267819390211008     
 -9.206698976045621E-002  7.625106733652599E-002 -0.186699107086672     
  0.805725185957770       -1.06271484197897       0.327128327449020     
  0.413631060359216       0.506939155159534      -0.404779457582594     
 -0.453074686687050       0.447954092853247       0.711530944623522     
  0.177631591420033      -0.436804604729954       0.702053583031082     
  5.891431764211901E-002  0.195778367779701      -0.427301133670758     
 -0.540900450856605      -0.268873374815106       0.720396623093678     
  0.166126876000765       3.880313356918594E-002  0.534077578122038     
  0.109797754377873      -0.745019960665863      -0.166466378446865     
  0.218469877141034       0.302627785348435      -0.494707656530796     
 -0.252269492119948      -0.101125746362141       0.299892754273089     
  0.213458914245487      -0.601179205386256      -0.209157704346069     
 -0.158603905180370      -0.352729298399187      -0.341075570771224     
 -0.686089125825029      -0.429709079694826       1.081236354156999E-002
 -3.287882436028782E-002 -0.678783593418735       0.436990198764978     
 -0.549691196661903       8.577109820182062E-002  -1.03367553618523     
  0.647848737523211       0.259109317636560       0.506821764897086     
  7.743437615084001E-002  0.392744781925753      -0.446685023783344     
 -0.319249678579960      -0.426924570205613       0.427769718211380     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.52418766170955        18.2367840474679       -16.0632854160561     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.73367195247508       -8.95666266669112       -3.99963365837568     
**************************************************
     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
--------------------------------------------------
  1.874118264188894E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07563548919093      -2.729133209989368E-002  3.216442840230167E-002
  3.813972824096998E-002   7.83928550687554       4.235348033824261E-002
 -1.595779216703937E-002 -1.639326176741527E-002   7.85431209937503     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.817899339609520       0.433161047655368        2.76427241075244     
   4.91038484204532       0.263703209334463        2.93142305128612     
  0.864659747684191        4.21816845761725        2.79500508109407     
  0.734029226189519       2.066747681170561E-002   6.67653277831074     
   4.94694113860514        4.04862903451095        2.84134037836253     
   4.61353916948723       7.736356125687108E-003   6.68808902290482     
  0.616774608623350        4.03995346790445        6.61574648022741     
   4.68840174186022        4.05781324241701        6.65951556301162     
   2.82524946579298        2.20693484557177        4.78294724490879     
   6.83308441736158        2.06085144172575        4.87464632027682     
   2.74241322752927        6.09612942813385        4.73555955161531     
   6.79137834246069        6.04854174669914        4.76850182024019     
   2.91635238706261        2.25988202437047       0.775399820658733     
   6.82804924256399        2.19162017164766       0.858553854552078     
   2.85868841593905        6.12513622552137       0.836828310381974     
   6.76982629144054        6.08003116513178       0.823467470387257     
   3.24062883842524        1.73705732825014        2.84973037205960     
   2.55282267168533       0.187856556886272        4.99260906675808     
  0.864867900201718        2.25082977445565        4.44138340505442     
   6.74773806171858        2.39049436724692        2.79504639493231     
   6.90757427496304       0.138207324111413        4.48503749126220     
   4.85645776154285        1.96699112529802        5.10823138628855     
   2.48771325259115        6.30486501182988        2.85515094835234     
   2.89880698630930        4.01539079137361        4.37976384709841     
  0.757768951792703        5.94811248732473        5.01521140061324     
   6.92035351244947        5.55934928936507        2.83208068686300     
   6.66206036826000        4.09170324559105        5.01452472005876     
   4.81977044550090        6.26314676263002        4.68213499260100     
   2.72250234480621        2.64572793668026        6.63712796396682     
   2.71511584174204       0.215556935983159       0.435614281325477     
   1.09552416922616        2.46441955778637        1.09857156544010     
   7.16360792549542        1.90918820230189        6.72823952043113     
   7.12288442803249       0.158420468338747        1.21546732248843     
   4.80027372021348        1.85620283375640       0.412531801342819     
   2.97439344330539        5.73394053831783        6.69663026759179     
   3.29718640107159        4.21906826366671        1.14721758139575     
  0.914521765418227        5.80764505318963       0.525374596211598     
   6.73994744426214        6.46590569723069        6.68981557926938     
   6.51394229869487        4.10735153364018       0.514244012064566     
   4.80483483045698        6.39564121694858        1.14389450496104     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.652619711902     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.423880282088925      -0.222892667648334       5.748833911473908E-002
  0.490821939731923      -0.853286809651660      -0.969347958578466     
  9.439840886387804E-002  0.261645173180880      -0.308400321894310     
 -0.248998290717773      -0.107422604256500       0.303285829357494     
  4.869118133506280E-002  0.728655827691053      -0.218424750532591     
  0.254781029946128       0.661905470859398       0.454005958224535     
  0.308198245143249       0.249237365718763       0.607637672406703     
  0.346755166193065      -0.471456448938657       0.428758553782336     
  7.216729384680867E-002  -1.50762630529399      -0.526745047023332     
  7.752502763214407E-002  0.606899484395789      -0.925465551773329     
  0.256051906065764      -0.529157509732149       0.185314821635149     
  0.422360004904275      -0.194234510191572       1.637339131865246E-002
  0.822621988443033      -0.814055360017468       7.579206756779372E-002
 -0.153250118649106      -0.829867246542689      -0.832711160011527     
 -1.303635940183446E-002 -0.444199424040398       0.495957566082777     
  0.551693131691563      -7.096536370113880E-002  0.537950502367274     
 -0.645711122232084       0.870594062065089       6.155269474876385E-002
  0.273248840809815       0.422601040939030       0.585719339648563     
 -0.289190864433823       0.323212718861269       0.159636069302894     
 -0.490161034704721      -3.625947678185942E-002  0.328623090242449     
  0.526977465182345       0.216488161643002      -0.488224980195620     
 -0.469114422136316       0.122258249152176      -0.480825119817554     
 -0.350093899031693       0.414694841452693      -0.304428361959883     
  0.398761445213115        1.40026248544976      -0.202860992171501     
 -0.170112553405507      -0.351311890707667      -0.183851762219441     
  0.337001791639113       0.461282829423916       0.191640231974743     
  9.403155865511960E-002 -0.150132950436748       0.639813237699311     
 -0.411627984331880      -0.424985211777526      -0.378260572822526     
 -0.945926089891677      -0.141165043007619       9.036712481892617E-002
  -1.10921439936182      -9.911949748561893E-002 -0.213140567238106     
  -1.22369170408886       8.501454382023600E-002  0.169568410449045     
  0.891026376692371      -0.191559645584672       0.706886069708076     
  0.130787462587455       0.352051235058155      -0.215069142795885     
  9.358293740570039E-002  0.577547740368661       0.565449477152405     
  0.394697049039840       0.411515600421611      -0.455976273337588     
 -0.275510890759213      -0.635061343989369      -4.637423403856335E-002
 -0.491591179254872      -4.287160810396819E-002  0.164086224577321     
 -0.350108012095238      -0.316741148202267       0.382815539533527     
  0.331892602008373       0.158280239934507      -9.267525073280307E-002
 -3.804317247303938E-002  0.119572764518390      -0.361628742656202     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.5273442047176       -4.36085640945975       -19.9610290205344     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.718655820428528       -2.83143880567820        1.27720100750919     
**************************************************
     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
--------------------------------------------------
  1.874118264188894E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07935207954466      -3.061623265894233E-002  3.447306978130463E-002
  3.814709058231989E-002   7.84005834235230       4.057568401408813E-002
 -1.593767360292013E-002 -1.637259419107014E-002   7.84440988483801     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.818650914014515       0.434258926646623        2.76422698359561     
   4.91838416250471       0.251924701826549        2.92253950379760     
  0.875884937714347        4.21487895916543        2.79784050492574     
  0.730682743426331       1.708625272999421E-002   6.66723721585118     
   4.95169701338914        4.03310988615759        2.82851730539891     
   4.61612278659995       6.722209516128795E-003   6.67891115376280     
  0.616077001032737        4.05669230725331        6.60697511393146     
   4.69968937805664        4.06110251945930        6.66622099356321     
   2.83412384381947        2.19263015516207        4.76835780122544     
   6.84767961778785        2.06958535280133        4.87540858590631     
   2.75096788349434        6.08215237718964        4.73160146285746     
   6.78592073174619        6.05701354118430        4.76984949386645     
   2.93884771963352        2.26193380699836       0.781809394785799     
   6.83821796205506        2.19336892784232       0.863916294997258     
   2.85395390409714        6.11186091733972       0.830272457725703     
   6.74861504135569        6.06660964434509       0.821956880654838     
   3.23416594482079        1.71144912035864        2.83955465496743     
   2.55767728277140       0.220081843240406        5.03027939835084     
  0.885912078422116        2.26984699897199        4.46193262947433     
   6.77446788349088        2.41856753293655        2.76672767729846     
   6.88321043002748       0.124832691152321        4.45802010822114     
   4.86318351864891        1.97098924725498        5.08894443573977     
   2.49101492024139        6.32102665338116        2.81785908855632     
   2.88407253099115        4.00801845455068        4.38916697497667     
  0.739721023331679        5.93806552438816        5.02168629695350     
   6.91818648237374        5.57831121562917        2.79683751129179     
   6.66592004374929        4.11982295774996        5.00113400397929     
   4.81005269580316        6.28003868401526        4.69867774442253     
   2.73066944415808        2.64671751367324        6.60464822297070     
   2.70866931557742       0.220280692454321       0.456834553187483     
   1.10250282003866        2.44220031125752        1.10019772693016     
   7.14656589893199        1.91305795851465        6.72069815415339     
   7.12168750542181       0.169559106241170        1.20509244944653     
   4.79941467718287        1.88172945162437       0.447305456326119     
   2.97921908269224        5.73342281825099        6.71509986714411     
   3.30630436308222        4.21628016514395        1.14578472564165     
  0.915584854879891        5.77035566376920       0.540429734958706     
   6.68481592146720        6.52399451821890        6.67860796148090     
   6.49484484152630        4.12255497466167       0.510980677053919     
   4.82273746202550        6.37337467858159        1.15164217873744     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.576434575858     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.414668943197925      -0.219402564165965      -8.378656232638146E-002
  0.478602148884395      -0.876024832759903      -0.941450815203894     
 -6.708415058197693E-002  0.292228401273866      -0.386071260271799     
 -0.219568671413324       7.875778541119534E-002  0.421861230282536     
  0.155217854303339       0.804464628312880      -8.438095707349287E-002
  7.495436804559474E-002  0.881860528216665       0.471651817552137     
  0.447377196052705      -3.026701824002638E-002  0.556889271607170     
  0.239088838251759      -0.537900150502340       0.228742080659230     
  9.880210764411254E-002  -1.28588344832225      -0.343658175926617     
 -6.340587472010019E-002  0.510521694706398       -1.10403315556773     
  0.195774932650244      -0.223832443339682       0.113177261789864     
  0.316538017994143      -0.201416926631017      -0.228917438922172     
  0.312046031591737      -0.911579589080685      -3.925730639308155E-003
 -7.056779484365476E-002 -0.843963233208669       -1.07967386757312     
  9.629332071218943E-003 -0.240395869847874       0.617431127522127     
  0.770227161851695       0.245333970749301       0.571597083552131     
 -0.670488014942755        1.00342871055737       0.216543507864153     
  0.193472747278512       0.107658445506039       0.408180335334973     
 -0.508133278945726       0.154732815757787       6.538560852346866E-003
 -0.422333837368717      -6.824840780071192E-002  0.565907521865955     
  0.744763697367073       0.432965392543586      -0.483014617596964     
 -0.518214503985522       0.168572178153849      -0.510639381636332     
 -0.302247677343922       0.324065611643341      -0.255931052270348     
  0.538460408747544        1.32273941639908      -0.422660482251921     
 -5.865571414066823E-002 -0.192798774838994      -0.164024963162434     
  0.348381678278433       0.327326375732028       0.377752937753628     
  5.463024921634556E-002 -0.226607509192881       0.681104164018582     
 -0.390443111214555      -0.528969694073318      -0.522120743423978     
 -0.860401233362645      -0.132500735313593       0.437156741286849     
 -0.999137657671772      -0.299149921865385      -0.308624499849295     
  -1.13735539896277       0.217320641411593       0.174293566321354     
  0.947423940431506      -0.161668988238166       0.991029450068830     
  0.154011263350141       0.251370482386240      -0.172568000360585     
  0.241164394239446       0.443538260604846       0.450449822285426     
  0.356539405159466       0.440750005644431      -0.234379185260290     
 -0.338647062301249      -0.641118274046766      -2.871666399814476E-002
 -0.591912974844493       7.239444192125978E-002  1.349531437472551E-002
  2.446610449910519E-002 -0.616790518022824       0.672084007352599     
  0.417408296300887      -4.849604672289502E-002 -0.153471360558314     
 -0.338994699027747       0.187475152273308      -0.436115017604920     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.7299677810757       -2.17703929763618       -18.1789918048596     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.45924968818200       -2.82420582108732        3.04740745924508     
**************************************************
     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
--------------------------------------------------
  1.874118264188894E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01981090604758      -7.886616983286304E-002  0.122133257738916     
  3.842847292808202E-002   7.89124637873811       2.485355916854339E-002
 -1.582182312364681E-002 -1.625358228691131E-002   7.78738910078505     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.923381780880365       0.342120861578788        2.78031766706318     
   4.99193222660573       0.183964871468830        2.77977525739201     
  0.938618764462743        4.31928665777101        2.82510496851576     
  0.525596954498213       0.142009740428868        6.58308127896415     
   4.86197034844980        4.21191589075483        2.85644533714326     
   4.57609724786187       0.246676273701456        6.72452325150784     
  0.758158191927456        4.03224357230550        6.70312828558068     
   4.76592298109997        4.04335888779512        6.82032796871656     
   2.81588131112631        2.16590819727539        4.74315811899362     
   6.79693440136401        2.01882077651308        4.86072315724557     
   2.87678419487612        6.17169862479561        4.78481489534521     
   6.84962912714707        5.96908906200247        4.79151571440778     
   2.87546453844685        2.23132968401177       0.882703597179027     
   6.77561100897131        2.10418834485397       0.916730112285314     
   2.97524091868891        6.08627631010515       0.840916739042655     
   6.85906844993095        6.00528519418841       0.908182202410959     
   3.14463649640633        1.84653036340763        2.89442847042715     
   2.47646114394370       0.189395301329120        5.14445452917112     
  0.811507285198173        2.30805600559655        4.43453174546726     
   6.29891620600182        2.19857014344395        2.84244155767330     
   7.07160032675426      -8.953950780391752E-003   4.41438521755679     
   4.76689767170337        1.96913354804923        5.10927384930748     
   2.52313243270600        6.49108289898691        2.69603260146171     
   3.01869957423300        4.12552752250283        4.30913980468223     
  0.819263386479841        5.88499878598399        4.94689950044334     
   7.16913842375660        5.66664596890919        2.74258803100480     
   6.58960368360614        4.16027222485585        5.22514684417369     
   4.91515203309495        6.29281320443667        4.49921320516305     
   2.47491712516323        2.72534964484133        6.59630948990335     
   2.68549071289346       0.317667347801068       0.463943653215039     
  0.795271146668476        2.35755629026368        1.23006807154967     
   6.96182213011885        1.78787855295693        6.75957022181386     
   6.89132195844043       3.324148256899245E-002   1.20460125296027     
   4.68411409633519        2.17024752866360       0.612141794985383     
   3.27983317519172        5.91823080454971        6.68025219417278     
   3.02355445416609        4.15279903166502        1.21715320864306     
  0.839008882574623        5.74795987031828       0.488641198489682     
   6.44798953726983        6.53249820392114        6.80504461116819     
   6.64923142101176        4.03298944823948       0.541455578303346     
   4.94576176850151        6.07078688096108        1.29369054619801     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.486748346091     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.205330426479448       0.385571829789074      -0.414365657953569     
 -0.271767856157200      -5.363866947397337E-002  0.520744150494027     
  0.813324189917213      -0.662564039065438      -0.419649991557896     
  0.588359693062610      -0.969005625350792       0.414246722714500     
  0.327507326327915      -0.705358047701634       0.247067227234948     
  0.305604624612922      -0.844696103495901      -8.497115789325684E-002
  -1.56803447646489       0.931157121736934      -0.360672325316928     
  0.218043252888250       0.365293727284092      -0.771744418088927     
 -0.324721200685319       0.523260526916676      -0.254621594854706     
 -0.339546759721437       0.782684999532174       -1.21240419765542     
 -0.270234600329875      -0.600820689700786      -0.556277930078641     
 -0.136124041980193        1.03521339188862       0.401992870678168     
  -2.09011528786586      -0.166339056346659       0.460298453935144     
  0.299474563925413      -4.103640243361160E-002  0.469570220535878     
  -1.26803039408444       0.686288803134768      -0.128604908478820     
  0.164244350822522      -0.113210116360125      -0.632736199177683     
 -0.161281024891256      -0.568378790795833       6.277342631943156E-003
  0.439596008682934       0.575085203447152      -0.351235780571436     
 -0.221245767471611       6.449141122180864E-002  3.795104557240395E-002
  0.543483546821471       0.609822732977190       0.214008906187378     
  4.969632566065326E-002  0.441553708287828       0.344049765709043     
 -0.238570212373533      -7.868084631725340E-002  0.110307201575109     
  0.308445191108450      -0.360933636275265       0.554114534172660     
 -0.221834709500304       0.465935015046544       0.549479046044748     
 -5.730530942820442E-002 -9.815125890434834E-002  0.306914485431184     
 -0.389383990410578      -0.137304268271653       0.680543813926970     
  0.218719165235789      -0.713263110503694      -0.537868491368488     
 -0.490215007036782       4.487490756875586E-002 -0.483281921795804     
   1.50328661652451       -1.38825754745536       0.137297319335463     
 -0.156653256295170      -0.587552020726974       5.347493439277574E-002
  0.355632897136636      -8.814833694822842E-002 -0.333997587928955     
  0.405892988745559      -0.137537634200408       0.468956194715626     
  0.554947856712213       0.856069232412256       2.852914993493119E-002
   1.27217492741272      -0.773189216454821      -0.393800725588830     
 -9.509304866972086E-002 -0.296875890866425       0.817434254316632     
 -0.124434873092639       9.335742650616018E-002 -0.118588617482329     
 -0.292888005595353        1.12125489207849       9.126710834138485E-002
  0.718167529667265      -0.521831436089057       0.227462634873297     
  0.141367723370377       0.401525238516539       0.288829234493728     
 -0.308099814361438       0.493644829224431      -0.391500642846522     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.66346763127976        11.1774067799722        7.54427418395542     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.43413613069838       -1.46577730491484       -10.9377674031864     
**************************************************
     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
--------------------------------------------------
  1.874118264188894E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00548343064864       0.148733867363057       9.245469084279777E-002
  3.971821449159016E-002   8.09380300636709      -0.124561671182672     
 -1.577598729054817E-002 -1.620649564723929E-002   7.76482902888406     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.10723644522345       0.446542141742871        2.81072172816451     
   5.18095109645846       0.364968054370522        2.76404838325659     
   1.25317275079747        4.47521871546637        2.76865327245938     
  0.710266267498287       0.138478876297460        6.63109358122961     
   5.08186258510116        4.52158192619062        2.77080151141760     
   4.79885231806626       0.232301485505084        6.73273143867214     
  0.749401743075818        4.13065703350603        6.63260437403776     
   4.89106675714441        4.15919759885710        6.81556400146177     
   2.98105345650961        2.25972350395625        4.69464395262911     
   6.95915600276236        2.49288573334179        4.74678222502173     
   2.97919521280586        6.42544457039375        4.77607925871067     
   6.94546591833450        6.49761710050869        4.79775191926250     
   2.75470050591132        2.15981527070862       0.873846851628998     
   6.98841065907913        2.36656782892870        1.00540058840780     
   2.93839500335027        6.35647827839347       0.741487827939361     
   7.06266681159783        6.47985773369972       0.877383206639223     
   3.10985498341818        1.69107880959145        2.76158430169600     
   2.77644583296229       0.248154292982962        5.22072478385723     
  0.857780842398482        2.61098107539561        4.50193227227639     
   6.61345625670744        2.64285899428655        2.81440813333914     
   7.27478187940257       0.429849930330184        4.42111024339890     
   5.05423771466584        2.24928144919630        5.13842848854067     
   2.77348653550020        6.71271905395113        2.88271860940630     
   3.31132143682842        4.40410979373006        4.35876719319626     
  0.859160396373144        6.11225059239401        5.01252121189749     
   7.22169194952383        6.04601328758023        2.74774612065401     
   6.71212267857377        4.38820443356638        5.10803825732308     
   5.08060055675275        6.59357950883847        4.34897217503460     
   2.68916691877700        2.61575767738265        6.63691169921585     
   2.50455135299824       0.221553137537212       0.462367801872632     
  0.882848094585259        2.67195418483389        1.20751111162816     
   7.31965701045718        2.14283870607484        6.65222451269833     
   7.33916913375382       0.423395134182226        1.31064915603202     
   4.93827102085993        1.97507012620436       0.674722198306499     
   3.17169934534368        5.98061168739477        6.64468919751349     
   3.24422599172640        4.34553765044397        1.23737468631328     
  0.930856933296667        5.97172530642308       0.506509540567683     
   6.74633074186953        6.86781998329573        6.74754703690268     
   6.65161717466599        4.35976767579416       0.607021114554416     
   4.98606908067498        6.62093425155614       0.859676944758204     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.388866720095     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.289549861494544      -0.754053945829458       0.527618139026928     
 -0.167627656272039      -9.627218896245643E-002  0.397259202308970     
 -0.264104857743360       0.505917703901456       0.447715876525391     
  0.596252986588408      -0.468844813167410      -0.190224301544611     
  0.232862827433944       0.609206163563557       0.384348817097735     
 -0.539421051172562       0.256191465271965       7.411949245953714E-002
  0.308294119074669       0.189840652280777      -0.244088094553411     
 -0.877667967747560      -0.168882491924876      -0.636543084911964     
  0.154440957645238       0.617490625177862       0.815525742486209     
 -0.169845281795897      -0.570741851549761       0.268606557518036     
  0.171836232553496       -1.04457952468165      -0.435822273629750     
  0.560199304639850      -0.817343704255100      -0.888378066946658     
   1.69091896413885       0.984127066959481      -0.989277243985324     
 -0.452636833435245       0.543108479114353       -1.18180647990803     
  0.115438187480255      -0.108702809265159       0.389138142184369     
 -0.662173297084864      -0.735590575422917      -0.199658928733270     
  0.334634621222103       0.661978117287165       0.488259357898686     
 -4.178481790050848E-002 -0.128168030880613      -0.237539644859242     
  0.750705498844631      -3.412227512407830E-002 -0.839260296343059     
 -0.382954965104074      -0.122681441609101        1.11383594393469     
 -0.627488735217558       0.204090395255091       0.385819285470638     
 -0.315549424621966      -0.788802491364443      -0.352402247336856     
 -0.520106277525004      -8.799358084777777E-002  -1.02647592781070     
 -0.804020803419304      -0.112870285090810      -1.392489482533314E-002
  0.231074535260347      -8.114145639230583E-002 -0.152114762256273     
 -7.201149327027842E-002  0.178306330119923       0.269954609516683     
  4.977353399248952E-002  0.179830318263558       8.658183322682156E-002
 -8.586748543717718E-002  0.776473807854912       0.474065591330788     
 -7.594614005546561E-002  0.258747352207438       0.712754610969217     
  0.416435951124333      -0.136929383933285       0.598622629473993     
  0.271352675088419      -0.492098806015467      -0.296032039594529     
 -0.334224325045987       0.252168662376425       0.876962293849124     
 -0.506658434775683       4.529420455340829E-002 -0.422380468169788     
  0.221598622011629      -0.167354761750050      -0.198797411878336     
  0.480495867394222       6.494327321907897E-002 -0.547546976946179     
 -0.230189076015359       1.286188976707672E-002 -0.188829923433922     
  0.242476627586786       0.142385773744244       0.382807514128334     
  0.129314353990345       0.143233136915559      -0.562092132198673     
  0.215778376316446      -0.359683413748557      -0.169767282988159     
  0.172626444875886       0.659709331206711        1.05803108440691     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.5091666421814       -45.9237833022461       -12.2542630196219     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.56483289586997        14.7520546098219       -8.68426690150835     
**************************************************
     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
--------------------------------------------------
  1.876857836639886E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99089044058721       4.906675773108973E-002  2.310177361602095E-002
  3.939077218476154E-002   8.05897829421479      -4.658542328585730E-002
 -1.569025326259349E-002 -1.611842203741509E-002   7.72263134854251     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.19328877299173       0.381372572618048        2.75853405431173     
   5.19783986193770       0.341988949897541        2.72278358123221     
   1.22210620145096        4.38099494032456        2.79847136525130     
  0.759507078416763       1.393561282030082E-002   6.65413810558924     
   5.13060294944447        4.45342149579366        2.84262001802546     
   4.71919540252866       0.182314734081812        6.67515343917570     
  0.811401756841284        4.18972602459070        6.67049482747338     
   4.84078097960000        4.09270697530335        6.77307349500243     
   2.94862940351535        2.29311126499565        4.76746662669287     
   6.97256990279724        2.24967061855218        4.80731706858326     
   3.13302086220293        6.27136017574408        4.64119985173940     
   7.08466531327190        6.29252437624069        4.74775610250709     
   3.04934215385891        2.29192613810724       0.878406496968302     
   6.93246203045189        2.24311743825776       0.844356333331968     
   2.96365978423768        6.30556811056150       0.814904299813468     
   6.91154940826775        6.28255453017134       0.823135040020670     
   3.27351362041065        1.89298753313926        2.75572982535504     
   2.63657434291444       0.403513998649744        5.03401981267096     
   1.09871397126163        2.49314953157636        4.32731886116796     
   6.40642615879096        2.56553661347370        2.84607915316517     
   7.24387238126047       0.308189108193444        4.51693016780483     
   4.70545408975396        1.97974436274217        5.20416478485525     
   2.61781382199143        6.53534366984192        2.74964192995717     
   3.15255177524482        4.21293975425389        4.35280348788136     
   1.07662198638520        6.05690711139513        5.03740276997534     
   7.21913692159756        5.93223909051329        2.91967923370350     
   6.80606857839205        4.19449674221896        5.14210442143714     
   5.01159470062758        6.68887620268880        4.45758386867716     
   2.73158172400312        2.71269911526943        6.65165187470664     
   2.76481750332873       0.172457736462836       0.604904754049846     
   1.10347163800187        2.38094190289564        1.17477863702511     
   7.29885237007877        2.01433562465874        6.71674028867134     
   7.13143086666821       0.358414892557160        1.15175140415567     
   4.84358021405261        2.07852225122912       0.457439359769489     
   3.47777273074487        6.09257004614001        6.72153320578361     
   3.27990019092878        4.41832844595776        1.08102833778216     
  0.944419281401833        6.05089795445136       0.575738189878073     
   6.71709535670367        6.74394606688407        6.56557662103415     
   6.68696654135198        4.27102250494531       0.652074866300614     
   5.06896978868278        6.58015389599313        1.16095135874367     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.967801896630     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.317685225366305       0.636663557483318       0.329158293705532     
 -0.315235645720137       0.332602373710997       0.962208321958251     
 -0.290255416797312      -0.205419525653820      -0.145594362938568     
  0.589008333329509       0.392108923253054       3.121403458403570E-002
 -8.422829091504511E-002  0.223989992451471      -0.179683971511836     
  6.688969121768097E-002 -0.688109798989900      -0.335360472946308     
  5.973415024856914E-002 -0.444833604738615      -3.286471043762029E-002
  3.507733456633395E-002  0.203389116496576      -0.681892148316203     
 -0.465838762545748      -0.560069313993151      -0.505488851038086     
 -3.627834272154390E-002  3.831896935141457E-002 -0.573397506600600     
  -1.02143161617609       0.513200165330763       0.997612923645671     
 -0.831383274218520       0.444463718650122       0.132210950186891     
  -1.72985015397985      -0.165529621243016      -0.110703082681508     
  0.300618876601761       0.830977677434020       0.929101239171149     
  0.555775327131026       0.283955883955830       0.247220843763587     
  0.930583439675927       0.265068340635528       0.283426098062788     
  0.288768875958038      -3.632037580289569E-002  0.512024810375168     
 -0.186348175808903      -0.736000748999148       0.156893756571910     
 -0.667743139100533       0.323502032301853       9.970306725496986E-002
  0.678522175572844      -0.724309329243136      -5.251632326374162E-002
  0.105188588561148       0.340956525657252      -0.488861791494236     
   1.75413594162045       0.610375344810090      -0.582760391375185     
  0.284570765825526      -0.232766813708449      -0.307287547534096     
  0.704437371527195       0.342389697781211       8.539933671070968E-002
 -0.291758889355277      -0.283303569189183       0.139184285617129     
  0.201063942186501      -0.200799056878669      -0.649286907220766     
 -0.234976247938161       0.357051944669892      -9.420804172514190E-002
  0.250207557824429      -0.600588877068627      -0.523226671394860     
 -0.720526501744325       0.239189278580209       0.160321437397661     
 -0.276284550938880      -0.120271281570468      -0.157580601058754     
 -0.111230479163601       0.684850369114390       0.134115972418347     
  0.236092483494528       0.104968068966849      -0.450812010127810     
  0.214845930711121      -0.431303972807816       0.283560050946144     
  0.918383487652041      -5.876340692032329E-002  0.536552294318690     
 -0.478496561966094      -0.155127632598858      -0.836434885211507     
 -0.117618663941042      -0.419430140709040       0.581843503409242     
 -0.272195822906605      -0.114424983998359      -0.330167634573203     
  0.419024262140254      -0.452600983224658       0.463224915499468     
  0.278237035846148      -0.352273866768198      -0.245578065203331     
 -0.442660292298171      -0.193019728728662       0.188368419726492     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.637088873819533       -10.9133036035445        6.16117259543992     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.07162181930223        3.50886551970143       -1.30287251800578     
**************************************************
     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
--------------------------------------------------
  1.876857836639886E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02434830938660       3.492393803980264E-002 -2.945787206463452E-003
  3.906782638735956E-002   8.02150509587455       2.277817884023660E-002
 -1.569196349583238E-002 -1.612017893996688E-002   7.72347311315057     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.12154119768617       0.466320479510471        2.85378683913599     
   5.12844480375166       0.294811438073664        2.82599723792681     
   1.23612569354261        4.35262061691116        2.75441807364184     
  0.933866574447036        7.99310795352395        6.82291583484706     
   5.26548043836436        4.43929851292546        2.92948200360857     
   4.82417512352960       8.654562493899530E-002   6.71477294366668     
  0.909291869911637        4.04780254868380        6.71397213040105     
   4.88415170805223        4.14859871212781        6.61900982087550     
   3.03270115923663        2.18521653991029        4.83028587033826     
   7.03937245595522        2.15869566274742        4.71898890028645     
   2.96489589127486        6.13234872147051        4.86820031283009     
   7.13420643399497        6.28241956422709        4.74064583318905     
   3.14216993011049        2.31175914802446       0.974691677327002     
   7.00906039300230        2.24022986898977       0.929225118263065     
   3.05063644979231        6.23442980808698       0.976204672322562     
   6.99504964795899        6.20776406884537       0.912785699458835     
   3.34498968091729        1.80423021192377        2.80296975574729     
   2.76047759312908       0.151559142915601        5.15128405233018     
   1.08991146534834        2.47110972586157        4.30310592818760     
   6.58003058041329        2.38394653723729        2.77540622917779     
   7.37770900755193       0.258009952727590        4.56015164532623     
   5.06203793026606        1.77135503784356        5.09962767004902     
   2.51606138638599        6.40720993992808        2.88560625809651     
   3.43750495972708        4.30416881228232        4.58664188419755     
  0.895800589549016        5.81132338387210        5.24609552640929     
   7.38574972834046        5.82904131923451        2.81672700131427     
   6.64372658689567        4.03228025857139        4.73347269403298     
   5.16690186440561        6.47514754730359        4.37851582747678     
   2.72403116886992        2.60760421847873        6.70844457263476     
   2.76428927862808       6.361029506170422E-002  0.608829952906804     
   1.00751524069810        2.42047311689369        1.09218978548620     
   7.38893327678935        1.96681209622286        6.66756412165283     
   7.26712515222653       0.107287300372951        1.14838538817847     
   4.98863396997903        1.96612453223863       0.514945330643268     
   3.48938268850147        6.10363446517119        6.75152771063043     
   3.33207142725729        4.34552884327599        1.28600197306719     
   1.12259013290436        5.75020447814876       0.638132859761871     
   6.83690591110653        6.31093576093219        6.69775551339959     
   6.82785507727936        4.19308100758008       0.718186013339103     
   5.07918556337464        6.39121550190866        1.19249875860407     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.593179949450     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.174610864548619      -0.283095623317467      -0.281836852615713     
  0.376443262675733       3.290412069029944E-002  9.348199816887721E-002
 -0.303045428985658      -0.267969364329008       4.939464163758024E-002
 -0.294080815797843       0.181724178104229      -0.168230936900198     
 -0.462933565518542      -0.209197402209561       -1.07556046420924     
  0.420221365596979      -0.219695125696952      -0.140431793441644     
  -1.13041180223095      -0.678029864140813       0.444856072700124     
  0.895773633954386      -0.412286217810512       0.554816729623579     
  0.313062201712784      -0.360578111455195      -0.651898137826660     
 -0.275003982310781       0.325308291039482       0.268316185168725     
  0.295814201405335        1.46876763869570      -0.588786557391483     
 -0.922269553249894      -0.731885970234596       0.172436947145718     
  -1.02705944073539      -0.259352611643379       -1.07249246750736     
  0.189023964529814      -0.106656923150460       -1.12481781696956     
  1.870241105900191E-002 -0.556840616932140      -1.780112349061671E-002
  0.972645042279991      -0.771739703714923      -2.855226487812870E-002
 -0.387090367704969       0.160825838162850       0.578461961262143     
 -0.411632120101891      -0.367209436973565      -0.312276408413282     
 -0.137792454520703      -7.426959251723360E-002  0.420743401462143     
  0.308870010902551      -0.938667131418220       0.312393490075834     
  0.263791866103928      -1.658810311984943E-002 -0.418186044959544     
 -0.616768730147259       0.538113511977572      -0.394197226473783     
  0.520077897624263       0.577952700556137       0.338059193583575     
 -0.383947115273401      -0.663378945896207      -3.165195461578350E-004
  0.892855813497195       0.688453685125197      -0.953402908116853     
 -0.193420984059319       0.709091660793793       0.225997102586673     
  0.437927946606693       0.227827950175730        1.93819835792816     
  0.319841660734562       0.306668097952497       0.386128335950816     
  0.821591417182570      -0.102638085892880       0.461406818756301     
 -4.769909170590711E-002  0.557905284687789       0.335050922277834     
  0.525121544724008      -0.186067726389451       0.895376906622308     
  0.205906478230501       0.176005463628806       0.116286069773218     
  9.750049739190279E-002  0.512948880961372       5.233690652327525E-002
  0.330866127941730       0.112321569909208       0.238210172086936     
 -0.208200963274424      -0.984616722178233      -0.110290542773449     
 -4.803203806781460E-003 -0.527484025433918      -0.253262320414654     
 -0.354954997917534       0.818646569721256      -0.310962901621871     
 -0.667161997795149       0.638778543885139      -3.470685050736771E-002
 -0.308703728197957       0.104099076393961      -0.364806497706541     
 -0.284621554776034       0.639436551943997       0.410572829725557     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.3327635864538        2.51469528875471        8.39129515395166     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.74187657340022       -3.02949947172799       0.507251662864931     
**************************************************
     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
--------------------------------------------------
  1.876857836639886E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94790425990383       6.553713336347894E-002 -9.606551948801225E-003
  3.903259261968848E-002   7.99437004819625      -2.524454082798377E-002
 -1.571377561280771E-002 -1.614258628425647E-002   7.73420888238987     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.08594307005640       0.317944673093153        2.94049014174157     
   5.18648613410618       0.263895151299526        2.88209955615184     
   1.12594475188208        4.36947579091331        2.87164404620759     
  0.864453089589922       1.190912218647650E-002   6.74122382589776     
   4.97419696072563        4.30020146610149        2.69477936816142     
   4.82831559490077       0.249348922352937        6.71902476964407     
  0.923674933495668        4.04162925355920        6.59932482912987     
   4.95874068973337        4.05535401797801        6.72180261295214     
   3.01063469509243        2.34009611045934        4.73398473948799     
   6.98826147102586        2.33763734009277        4.81844682361284     
   2.97142811586880        6.24482086301242        4.77988744148454     
   6.90109981428226        6.27576668971400        4.80456540254611     
   2.97791917134428        2.22412400357868       0.898048760683861     
   6.94422973923304        2.32050132208769        1.08821452427520     
   3.04848619668016        6.26248041672002       0.804398594934372     
   6.98935127937111        6.24908445082074       0.971850113416870     
   3.23841313703900        1.71373826540675        2.80733922979676     
   2.83383754405742       0.228122984693621        5.11177099580074     
   1.09243432614969        2.40338857929864        4.38642436782656     
   6.69641906278973        2.71288513259540        2.89432386360816     
   7.06839191530982       0.294607979210313        4.40719725892303     
   4.83031069136538        2.30045069830431        5.13247353598898     
   2.66961280512520        6.50086025210995        2.85110890668553     
   3.18298814110196        4.17957859549580        4.32060999010461     
   1.07415432066945        6.08361202019634        5.03400555287684     
   7.05600430947938        5.79793705704135        2.86291847295415     
   6.86011378068004        4.23712605649840        5.13918054272607     
   4.97193640935390        6.30559002483326        4.41167141995057     
   2.77548426854803        2.55993984202616        6.75767804028818     
   2.86848307218541       0.192942216157502       0.508845659713159     
   1.13518847503362        2.40036875813341        1.19120816010961     
   7.13799428652744        1.88535646709766        6.77401379093455     
   7.05600368137276       0.383570880079080        1.55194381909021     
   4.98653253255376        1.99485416590763       0.650303825518441     
   3.38058191064485        5.98911453515172        6.67761076049527     
   3.20482022913153        4.21588440046128        1.05126116529956     
  0.952183003324581        6.00099179257534       0.731489787699674     
   6.87470095396251        6.60028058361995        6.75893618766050     
   6.73549721048715        4.15299274796609       0.499664923298440     
   4.95816082403602        6.53862476791583       0.988141144163146     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.460133103457     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.531191013644870       0.409472572870284      -0.203010470875042     
  -1.22143359501115      -0.125986632818091      -0.106454334287825     
 -0.121574800187600      -0.124407202608930      -0.772575532179832     
  0.239399531252709       0.291048106839065       0.111200810682703     
  0.221029983205487       0.766779440470071       0.755849977173035     
  6.121588322619465E-003 -0.342319094197696       8.719298915117688E-002
 -0.371672846713579       0.479377718138729        1.27922613685271     
 -0.508549920446275       0.539653618220200      -0.135483807355853     
 -0.389247411165111       -1.75161638491629      -1.499242714217615E-002
 -0.415073188525186      -0.774106079618969      -0.163082934110389     
   1.25739874333951       0.176734869611077      -0.289889695319615     
  0.289382653849920      -0.590065718586575      -0.162001851505399     
  0.664155900446110      -0.673256899145699       0.388595682776738     
  0.576954779166919      -0.798585245817684       -1.70446357891900     
 -0.556890334700956      -0.188260158022514       0.694120464528791     
 -0.496768885031073       8.362412835831853E-002 -0.767096247214505     
  0.178389591398585       0.665129215201176      -0.166230328566146     
 -0.190352519482936       0.189729338439463       0.126208775192893     
 -0.155082859311364       0.271885306934680       0.700557410332618     
 -0.146366290807124      -7.276562896378698E-002  0.240843294614085     
  0.149919701345084       0.321311851220362       0.698202820046946     
   1.13067486168016      -0.998110582770734      -0.451018768337554     
  8.747508928954878E-002 -0.399329581531737      -0.346941304803269     
 -0.613414197756245        1.03613935090883       0.179726745958319     
 -0.528891447550582      -0.352234072361385       0.106556700378779     
  0.367271053556598       0.101349786309261      -0.330464722820343     
  0.440951773126462       0.147088040793553       0.283876760118532     
 -0.488666610113501       0.318708234226427       0.342964368408317     
 -0.454525046547097       0.153470271478236      -0.707011122092012     
 -0.771194510618148       0.292292885286293       3.789187094239524E-002
 -0.976947503607830       0.148449951535703       0.167029098548167     
  0.755377570822000      -8.885255729932406E-002 -0.157048193405616     
  0.868507353259801       3.442313363866709E-002  -1.08109267014351     
 -0.831176297967469       0.404634089890561       0.246244244677419     
 -0.396672229640394      -0.415539771636600      -0.787934056944807     
  0.111621294381069       0.434378129576298       0.670444751971765     
  0.650982005115462       1.210251772253499E-002 -0.309285675408123     
 -0.404072413120492       0.564495049967308      -8.452865065494768E-002
  0.478904518832945       0.193619532532614       0.703120486334174     
   1.04548689705673      -0.377287352476153       0.912007328038653     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.2568901802935       -12.3123048291012        15.7757438151645     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.3255620170878        10.0061606974397        4.08854154210860     
**************************************************
     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
--------------------------------------------------
  1.876857836639886E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94952041955859       6.221142860732150E-002 -7.136868785245689E-003
  3.899500523793209E-002   7.98776501068895      -2.258302225019767E-002
 -1.572798253285007E-002 -1.615718089463417E-002   7.74120142765000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.08760786701656       0.304627978248625        2.94291581104506     
   5.19475383992675       0.258194669007863        2.88586178379397     
   1.11292173198717        4.36678799808155        2.87356797077889     
  0.868135513127274       5.936356819781564E-003   6.74191721978184     
   4.97452181916467        4.28703165703112        2.69824535351405     
   4.83113863866408       0.244468540058804        6.72370932320652     
  0.918261795592215        4.05718565438992        6.61730233744117     
   4.96080721335440        4.04791504270308        6.73651156990774     
   3.01870357196764        2.32152556034060        4.75071568785273     
   6.98022900232170        2.32779715356217        4.82939486266899     
   2.99424835870253        6.24981667654497        4.78110903526355     
   6.90874246970959        6.27604924037418        4.81052006513670     
   2.97612789151513        2.23710299811408       0.891828358292431     
   6.93578252299392        2.32146293677618        1.10593569708470     
   3.04128029333227        6.25865574083811       0.812094762100220     
   6.98008996298890        6.23879725623869       0.981542594862680     
   3.25274599502746        1.77289219133198        2.81420637937572     
   2.83796499654090       0.204521577526117        5.13231021323293     
   1.08691803210075        2.39021899918188        4.37985959186278     
   6.69381658652666        2.70919430232561        2.91854155942337     
   7.09291298086495       0.298111794750658        4.38946713834150     
   4.84319659375593        2.30107021814587        5.14952787831570     
   2.65584806171003        6.47835316208086        2.87886766718624     
   3.17991712354149        4.20365165554590        4.34082576622324     
   1.03644263162407        6.08502092639629        5.03480828193051     
   7.07770604032984        5.79046024567887        2.85950158081546     
   6.86580623035029        4.23168650539619        5.12824932787722     
   4.94676582328032        6.31990928412771        4.38581816371007     
   2.79841622168851        2.55614399205033        6.75770289783772     
   2.84842766190312       0.197436622697546       0.500448392878254     
   1.15771447082599        2.37110353002468        1.21512009842889     
   7.13896522863928        1.85026945200047        6.77184799698165     
   7.04187727623579       0.402037917969481        1.57208010010680     
   4.96369652032975        1.99459041116446       0.666979622556465     
   3.40096833363841        5.97838019362068        6.65882694387372     
   3.20651221016943        4.22725373410168        1.09582629539222     
  0.973374646733051        5.97872050883351       0.736017016402260     
   6.85120660454653        6.59814909519914        6.77191158809394     
   6.74043342233793        4.15682339346876       0.513394523118260     
   4.92511957575789        6.55637035306391       0.980824444256050     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.493054057624     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.534169207634793       0.593588564660269      -0.243542876925333     
  -1.42480199883391       9.441007556062174E-002 -0.108101222634381     
  0.105442933614825      -0.271521088159631      -0.569364771066722     
  0.181133147327034       0.332724880199369       0.134718296297053     
  5.947756990198547E-002  0.730254460246277       0.940110060630213     
 -5.736440620883639E-003 -0.300761350925239       0.263982602405523     
 -0.281641948245918       0.377341944946536        1.01455969087635     
 -0.513948287145961       0.590681807087535      -0.209160597795132     
 -0.572625653167747       -1.15313003737925      -0.268441629863789     
 -0.218018462908269      -0.724451399475286      -0.202369442941562     
  0.704887291725131      -0.181907304045457      -0.290384949532437     
  0.153865620053005      -0.630161441605732      -0.217756250673485     
  0.802256933688657      -0.845611428058306       0.625973044415020     
  0.621842955916009      -0.904436502810686       -1.66485005243956     
 -0.583464256297217      -0.152225587334884       0.542382644571519     
 -0.358764835955200       0.174391114140322      -0.882628729613697     
  0.271367972876112       0.359169848269172      -5.832621458189912E-002
 -0.177188905683407       0.217010369156666      -2.679213063588371E-002
 -5.635300264390225E-003  0.241237356978328       0.860194633683525     
 -0.153864557293416      -3.915418866337242E-002  9.439155299162730E-002
 -2.595877601455025E-002  0.259750224148100       0.834364914464075     
   1.06379158413079       -1.04925689611533      -0.502983367213672     
  6.361186022988484E-002 -0.218875924385842      -0.279565518152798     
 -0.612195722578304       0.810133915550621       0.323873310185185     
  4.649676827473399E-003 -0.334234554721462       0.211543962923182     
  0.124230134481746       0.204264177148697      -0.218153910627660     
  0.384738379538437       0.117572612963907       0.499085252628958     
 -4.441912886494313E-003  0.263484502928626       0.410433725640118     
 -0.652069794983713       0.320629857143664      -0.617452022986102     
 -0.727036103500555       0.310551402944402       0.102460414821248     
  -1.23567820916338       0.315347193265511      -5.291599567407152E-003
  0.686276145840886       0.116247878074190      -5.514463479778109E-002
  0.985564455872518      -0.136276187022080       -1.22111056678513     
 -0.639674878279181       0.459680334098579       8.983213860850570E-002
 -0.483098526317800      -0.425423513852386      -0.711402997853779     
  5.125455869031107E-002  0.248502099862796       0.302495800712730     
  0.449481129536001       8.006969446298356E-002 -0.431779616622364     
 -0.317293827601397       0.504289303055907      -7.889037646758794E-002
  0.473995006100987       7.905528346568216E-002  0.615430240062403     
   1.28140614853006      -0.432777520432816       0.999998853499014     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.9492560910388       -13.5759259435644        16.7535860399972     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.9850022466715        8.68569115971987        3.12455475314435     
**************************************************
     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
--------------------------------------------------
  1.876857836639886E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95238434443126       5.879566444217221E-002 -4.949466968363826E-003
  3.895670034115921E-002   7.98061329860250      -2.088519135630877E-002
 -1.574254910330986E-002 -1.617214496966238E-002   7.74837099026046     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.09102332104986       0.291639103931696        2.94464529858562     
   5.20116654035340       0.253387120731039        2.89013147139438     
   1.09985357576890        4.36271032526730        2.87338879378517     
  0.872169286794130       7.960130124215099E-004   6.74299202291197     
   4.97588680040799        4.27454238059782        2.70318074057160     
   4.83609074001403       0.239302600358539        6.72831678680275     
  0.912562772596473        4.07308324532333        6.63640688014369     
   4.96226001735839        4.04065320497591        6.75054555932531     
   3.02484861102624        2.29716645177519        4.76654231688038     
   6.97233569196812        2.31232720180772        4.83954720107284     
   3.01931280513211        6.25195441592052        4.77912097297200     
   6.91828085188377        6.27299326931776        4.81408902997119     
   2.97737467615111        2.24732573700314       0.886800057412111     
   6.93060367114086        2.31883343565464        1.11429726550104     
   3.03135071724184        6.25356241680969       0.820348614790208     
   6.96924745901868        6.22730374341451       0.986758603828858     
   3.27209991069652        1.83621674602855        2.82452208531195     
   2.83619597875236       0.186630481827113        5.15068433760000     
   1.07960131052053        2.37902538351126        4.38784070746092     
   6.68741328383873        2.70322277857075        2.94665330317302     
   7.11715923986574       0.301868393108033        4.38292573346048     
   4.87348713390382        2.28550065954482        5.15823870657317     
   2.64568578873771        6.45359001847083        2.89969442255584     
   3.16628368772580        4.23651882881143        4.36391575602191     
  0.996511447597413        6.08262227011598        5.03884104021997     
   7.10123454595210        5.78642033190670        2.85324494426939     
   6.87728438827275        4.22970415505478        5.12575976723787     
   4.92571700643594        6.33642617792040        4.35951886269629     
   2.81090189954701        2.55607041067974        6.74713615921678     
   2.81868971244099       0.208255230452711       0.490263912266545     
   1.15819793950324        2.34823385926094        1.23986615372323     
   7.15032005698776        1.81701064329633        6.76643807709635     
   7.04226412834416       0.419412780269640        1.57317603563957     
   4.93358198273527        2.00173918108421       0.686771259135719     
   3.41260816194439        5.95675782632694        6.63280942072995     
   3.20967073962977        4.24127819467640        1.14497835158444     
   1.00147399514021        5.95838217094141       0.733425292873817     
   6.82410382450312        6.60339046017599        6.77971705109327     
   6.75166095032894        4.16025667859620       0.536726241575129     
   4.91081696054991        6.56590844100783       0.988554931350596     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.631507010236     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.502650502965694       0.764149805571124      -0.269832072714115     
  -1.44710162434974       0.331318052773874      -0.170532396190043     
  0.334115248032269      -0.442214814033211      -0.344885155006654     
  0.125673464182331       0.353131860184973       0.125634278029110     
 -0.110384042886689       0.699725199808129        1.13804594559979     
 -5.705636611661469E-002 -0.285568868715088       0.416035614706575     
 -0.174416289861469       0.279230868034227       0.733295860997808     
 -0.485438070400496       0.584228990631391      -0.309749128379226     
 -0.621860016745592      -0.571489100100652      -0.447740705757563     
  6.053608289514455E-003 -0.574829625043923      -0.218414203400261     
  0.150477346527977      -0.558557742225688      -0.290078687200764     
  6.407803638180941E-002 -0.647064012781212      -0.249737533805749     
  0.587820636994117      -0.873464793861170       0.813582116963834     
  0.695755389719816      -0.925421174337376       -1.46566139192357     
 -0.478352778973389      -8.723862833649548E-002  0.387301811740607     
 -0.172522888639884       0.277232853529023      -0.978666498571249     
  0.310732021431942       3.861370484114047E-002  0.106043075590118     
 -0.121243781643564       0.241578350746065      -0.157296892349604     
  0.117677559749029       0.178438595598413       0.897626007309785     
 -0.125187694682181      -8.629043794893344E-002 -0.122052194013075     
 -0.207214534613038       0.167487011065534       0.841148756958891     
  0.741415731809921      -0.979776880462414      -0.470769434774519     
  1.183262891269434E-002  1.987858912848723E-002 -0.227602506097378     
 -0.475068956928939       0.492869943138266       0.384272105326377     
  0.412876513548171      -0.284331950946023       0.274541189550581     
 -8.700880353720403E-002  0.319426704640532      -1.216904647574807E-002
  0.246475990365886       2.413317254791102E-002  0.658187835210592     
  0.467845837835000       0.197683524642039       0.487225142141355     
 -0.689804681999784       0.419957307240321      -0.459692314108920     
 -0.538400434735358       0.134662378596728       0.178309027610934     
  -1.18545602491637       0.450064106618253      -0.157158558246342     
  0.508563411432565       0.339430712448522       1.560862941910463E-002
  0.935762152390342      -0.338594105535052       -1.20332291467285     
 -0.251076682771763       0.459212359213941      -0.102101979906889     
 -0.448723636728046      -0.346532639814896      -0.436294195374884     
 -2.170695439021444E-002  0.115884249437197      -0.103957255865203     
  0.169546276616027       0.137476713261034      -0.523971319823884     
 -0.256018494532830       0.391362547585678      -9.735760610223261E-002
  0.365625706217626      -1.808776808875337E-003  0.431361388635072     
   1.21399557815103      -0.432980228676188       0.945693642803665     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.73729848225148       -13.0852580920655        15.8218994153572     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.6915907270628        6.86742415019420        2.62592293554453     
**************************************************
     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
--------------------------------------------------
  1.910296859496314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95593482912099       5.447916701052970E-002 -2.234416099285153E-003
  3.892076799867723E-002   7.97385473328884      -1.941269335287919E-002
 -1.575503630404209E-002 -1.618497293107774E-002   7.75451710179394     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.09521430331091       0.279586464760229        2.94610830299014     
   5.20622349515497       0.248800637761929        2.89467747393886     
   1.08737914801428        4.35809967363799        2.87195958687994     
  0.876356596610457      -3.106145208528365E-003   6.74239404833736     
   4.97769809450559        4.26327474622086        2.70991236518229     
   4.84205391517157       0.233136844527095        6.73348723054180     
  0.906758442550313        4.08995173287701        6.65637828268640     
   4.96422496355913        4.03290409564502        6.76509804694705     
   3.02857815788303        2.26914869535765        4.78008365837048     
   6.96337568810376        2.29346710681397        4.84899853826140     
   3.04577783609680        6.25037537240997        4.77447447825918     
   6.92742192744640        6.26798803260613        4.81519511565082     
   2.98141560507907        2.25459200740722       0.884099277425553     
   6.92830869166825        2.31101616454387        1.11625488769777     
   3.01979550473072        6.24718889697734       0.830641571087608     
   6.95824315658483        6.21516417683873       0.987762867685288     
   3.29691156623284        1.89939063449944        2.83572372247658     
   2.82955308512997       0.175044584538367        5.16606655229292     
   1.07231707061357        2.37075365261823        4.40777713901930     
   6.67761168609088        2.69284324100624        2.97724826571594     
   7.13770632327387       0.304139979874062        4.38827963400608     
   4.91670432964073        2.25629524142190        5.15870650740581     
   2.63696605514236        6.43011349085967        2.91581516437601     
   3.14595658556553        4.27407424039612        4.39151572354259     
  0.962505084076830        6.07760866987743        5.04631590848270     
   7.12495948026573        5.78802405615557        2.84318668992355     
   6.89211712490461        4.22640754237093        5.13121323905057     
   4.91373992369234        6.35814432191733        4.33945298870660     
   2.81313052310160        2.56149543108980        6.73046976350708     
   2.78061966966124       0.217900313380729       0.479728565984712     
   1.13935392932520        2.33251978982172        1.26256300672105     
   7.17012661992813        1.78755681009520        6.75529182983115     
   7.05458905938263       0.431949143460992        1.55651950681974     
   4.89910272565027        2.01331372389907       0.708026687648142     
   3.41848145395154        5.92702539576066        6.60137067610255     
   3.21144559081057        4.25700830182300        1.19332057550394     
   1.03612806798074        5.93999102808877       0.721862693194463     
   6.79416610104891        6.61513305771500        6.78180768216380     
   6.77083742266471        4.16472254793388       0.567804318388870     
   4.91206963795059        6.56955635322399        1.01009747820287     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.760197566953     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.420013592238379       0.916587680414949      -0.291275391972522     
  -1.31924684609066       0.589383686952887      -0.267478330273526     
  0.545715686499104      -0.622073742118218      -0.125784953620505     
  7.670929715198309E-002  0.381158371727466       9.435998218568359E-002
 -0.270159662173631       0.651519066353336        1.30927066277662     
 -0.136964124776141      -0.287129687372042       0.503868215675898     
 -2.928655693132952E-002  0.156339875959366       0.437670951108264     
 -0.471704659086629       0.553472602721625      -0.436787203547453     
 -0.587201197307808      -6.480172550166988E-002 -0.558674743831114     
  0.290143085265609      -0.397650655904835      -0.233765284497158     
 -0.373944885080696      -0.844461631442557      -0.272436918841974     
  2.965563642665602E-002 -0.635509596050440      -0.248632743589381     
  4.806462479469556E-002 -0.813904764903241       0.931550782619545     
  0.820534375645180      -0.850073258867895       -1.21565223707005     
 -0.230957837519057      -5.495553144669580E-003  0.243088489293417     
  9.091124945030003E-003  0.403565263376554       -1.06790482163640     
  0.274015894688845      -0.254940213345423       0.230209093235783     
 -2.821381634497666E-002  0.270942748310785      -0.255822115174724     
  0.122546536286799       0.105202508936251       0.822442804983485     
 -8.293743648818386E-002 -0.166399833253696      -0.333368815972229     
 -0.347443755489068       7.407437991935131E-002  0.716277320776811     
  0.319117552322004      -0.820623564268798      -0.334882490302232     
 -4.746299045815552E-002  0.271122572508829      -0.329098737220008     
 -0.241588285233061       0.124447063599867       0.318681852133074     
  0.659576839056036      -0.219820757969477       0.294408098024730     
 -0.242370160672344       0.414613135468792       0.147126757726462     
  5.847143182816635E-002 -6.098458437916490E-002  0.746239657862181     
  0.842862521014067       9.221315017506741E-002  0.535669112834481     
 -0.587693977128775       0.452327211034025      -0.178451850901703     
 -0.243486969589373      -8.265694645492823E-002  0.287335956682453     
 -0.860586244903385       0.551546155356483      -0.270239717980984     
  0.260998855825311       0.572937412427534       7.983333029917472E-002
  0.746830434997407      -0.582141379623542       -1.02911338502677     
  0.268962641886312       0.415492912552552      -0.316680743711453     
 -0.311310963208349      -0.227114652986562       0.113910084572026     
 -7.219557474169887E-002  2.249712675772639E-002 -0.474191297972930     
 -0.207552282286623       0.181139037919290      -0.558412119531980     
 -0.190268992454016       0.212600157716607       1.359063781968925E-002
  0.169322980562576      -6.728998043262573E-002  0.192080783645142     
  0.935496390217580      -0.419378387355912       0.787748417405990     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.76206706488660       -10.4156531305431        15.5013034633663     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.2405809783202        5.59445844925277        2.94409047784148     
**************************************************
     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
--------------------------------------------------
  1.910296859496314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97249166004766       3.519732500422167E-002  8.550469901416453E-003
  3.877682802743219E-002   7.94790862833685      -1.079380574682012E-002
 -1.580579466578198E-002 -1.623711642943516E-002   7.77950000734848     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.11606794574814       0.247862377326990        2.94915549742302     
   5.21319174744742       0.236350604491389        2.90684262685061     
   1.05158975287030        4.32938074714582        2.86985006397764     
  0.928694432943038        7.93656495353235        6.73538835654281     
   4.98456542449310        4.22549639136836        2.75352516771153     
   4.86388848219470       0.208468091966534        6.75966232514371     
  0.889662769485432        4.14651604203745        6.73216373446344     
   4.96770469782067        4.00307187042514        6.81681045010861     
   3.02854175733194        2.17549617902541        4.81133475508066     
   6.95802114531856        2.21435654348769        4.87554083102145     
   3.12415352195671        6.21390309413239        4.76171230432540     
   6.96341743806433        6.22834109408100        4.81666828583072     
   2.98978339235101        2.25521246894308       0.901641583139069     
   6.94733403327670        2.26139195498945        1.08825981520408     
   2.98639234218563        6.21127223192846       0.872492360907016     
   6.92404880778162        6.19084045193160       0.961847292833992     
   3.39819311511231        2.08076835324521        2.90370052395341     
   2.79921160549831       0.158793651644922        5.19094527478021     
   1.03602727845461        2.33646485567560        4.56469515426547     
   6.63246576103608        2.64012312102102        3.06037654747969     
   7.16934080273859       0.296838714121364        4.46674854282968     
   5.07197252133555        2.08847200425422        5.12916503038363     
   2.59594394496409        6.40135990758153        2.93837915920668     
   3.07301756159596        4.38688553111557        4.51582962177108     
  0.908694151945264        6.03291780111116        5.12321161872851     
   7.18409329393008        5.83245890085047        2.83629398505251     
   6.93350537794346        4.19049412154119        5.24905706822990     
   4.99807789386284        6.42214589337052        4.34564177375023     
   2.76500188264076        2.63058824081490        6.68662852232592     
   2.64531878585100       0.232632519437421       0.504667924151382     
   1.00366422194741        2.34918983838518        1.31133077551987     
   7.25439814601569        1.74790317959633        6.71540558225442     
   7.16823799981751       0.388259647869726        1.41850646164504     
   4.85068539008053        2.09128340973797       0.732785777166343     
   3.41995154959136        5.78679445692601        6.55987418363645     
   3.21010368588863        4.29624223819270        1.28327817403804     
   1.11227979872942        5.90244447507189       0.618786574670559     
   6.66949814223518        6.63778642842380        6.79263979841043     
   6.85899417697679        4.16700562442221       0.679008832155677     
   4.96960398489285        6.53725381340068        1.15402324442726     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.549297412705     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.311948534012389        1.25458852045320      -0.292670883652913     
 -0.379705398421078        1.23518925550489      -0.476333802954228     
  0.645810104133943      -0.845705691397093       0.332565353869425     
 -0.283714776659766       0.544021166827726      -2.365686820599075E-002
 -0.387011675477895       0.539999949463389        1.23808176069841     
 -0.308820210110344      -0.218149636771774       0.432866205384583     
  0.386086578237658      -0.588867540765241      -0.289827694657174     
 -0.339611357648994       0.402072052986769      -0.678440080279858     
 -0.544948175681561       0.921580259215488      -0.137606745710544     
   1.36684941184914       0.267509375456753       5.773309486261236E-002
  -1.16915212175652      -0.534343088916008       0.376093851734469     
  8.442054921112235E-002 -0.485584006609974       4.740402180527779E-002
  -1.47397460450188      -0.278276188331972       0.651616644759829     
   1.09428484205369      -0.406687418434139      -0.648856157834884     
  0.612377967622608       0.273119607807617      -4.229968173862549E-002
  0.540163460233661       0.561244430544618      -0.680668388192821     
 -0.175061549238524      -0.885554180900971       0.141417384406923     
  0.416071573600346       0.161471470351700      -0.375338591550748     
 -0.152285347388745       3.685641850832058E-002 -0.266015087064973     
  0.204873389435422      -0.365253723071986      -0.700224945194885     
 -0.291856990068836      -0.231764246284647      -0.115354783591156     
  -1.10720376580272      -0.183668702751800       0.439613143972928     
  0.123582774904678       0.453712587542492      -0.278545133804898     
  0.482467154511654       -1.42305635697303      -0.765064712540191     
  0.409153483624052       0.146213764427315      -6.504800277794950E-002
 -2.690865928422701E-002  0.295694730409992       0.449164204046863     
 -0.595794542400894      -0.191891032634516       0.221895216640315     
  0.447999238906465      -0.425819882526292       0.696458469764104     
  0.344708851600626      -0.100571358189151       0.625330439381956     
  0.796671264132208      -0.359563742429495       0.587643517519842     
  0.602252316805582       0.566594130891873      -0.151495955156437     
 -0.438590675115947       0.773524017418685       0.380685012494452     
 -0.205990942868426      -0.880578163715827      -9.380831400882746E-002
   1.34509258617698      -9.565604433040223E-002 -0.611634483435485     
  0.184164249393751       0.701907353008047        1.12162649703102     
 -0.138737693037712      -0.170262354504288      -0.805271727835740     
  -1.03915516366423       0.286706743325199      -7.767234766573070E-002
  0.265068778254860      -0.400334716936414       3.056945416164161E-003
 -0.559116222083082      -3.651560898460939E-002 -0.287773885118686     
 -0.412503784927748      -0.328064364947794       4.901468292521868E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.14475484252428        7.73066692184030        18.1964137504342     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.5818168237061        4.26495205718578        3.57244028103425     
**************************************************
     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
--------------------------------------------------
  1.910296859496314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97739175445700       2.725995703848957E-002  1.281025364058348E-002
  3.873804305900226E-002   7.94149125460894      -7.087216443027795E-003
 -1.582246925184420E-002 -1.625424604556800E-002   7.78770712031799     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.12265928575555       0.243090833366902        2.94966907511547     
   5.21384445118960       0.235036903291321        2.90952082041319     
   1.04341799512757        4.31760767746885        2.87115505083742     
  0.933094336707164        7.92990249711194        6.74208438846593     
   4.98564460473307        4.21575221092184        2.77293263869959     
   4.86893935798389       0.200736373573309        6.77073056864399     
  0.886293753557263        4.16079071681285        6.75480174699147     
   4.96669999554545        3.99517373805135        6.83161982889117     
   3.02298840335483        2.15295956032215        4.81730714291307     
   6.96907252102461        2.18965040952345        4.88409513899454     
   3.13542659182841        6.19960672155180        4.76070320922035     
   6.97279739405923        6.21071411222147        4.81816207219760     
   2.98099357528051        2.25138402275434       0.913129306080100     
   6.96048175005940        2.24208746855926        1.07363828566806     
   2.98121589064536        6.19935678685824       0.884435280704575     
   6.92002147855717        6.18788297150702       0.949033501821299     
   3.41766812565123        2.10905384189201        2.93243149642450     
   2.79924303742675       0.154109439718269        5.18979569425718     
   1.02048025712775        2.32629697266942        4.61513580809121     
   6.62228266083799        2.61662592655103        3.07327691983610     
   7.17219490048646       0.287045374478042        4.48913719193521     
   5.09127071907070        2.03070403412266        5.12641187201416     
   2.58581438223615        6.41597492883531        2.93636384879112     
   3.06557197127512        4.39446481901626        4.53991133616489     
  0.906601000875400        6.01853267405019        5.15368197344294     
   7.19473517997730        5.85270933986493        2.84462206532139     
   6.93361348733397        4.17406605348059        5.30278857955938     
   5.04939927884449        6.42358351828643        4.37047884780358     
   2.75401391959306        2.65445305549846        6.69068760494030     
   2.62903866794997       0.224511774491504       0.527484380802310     
  0.973779896100658        2.37582429953673        1.31997554818078     
   7.26670846109114        1.76235615633835        6.71152528892175     
   7.19989445625398       0.341039601610517        1.37418222688454     
   4.88331704849209        2.11572999036654       0.717920964069340     
   3.42097502345813        5.76318946957571        6.57866867385449     
   3.20657762823804        4.30080771838592        1.28267139319951     
   1.10830532974748        5.90248497216432       0.579738383180318     
   6.63985801796808        6.62682021828349        6.80120818208072     
   6.87544950898182        4.16547909299499       0.704679194313502     
   4.97958304940837        6.51577750755171        1.20137023952477     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.508235853726     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.578566911969606        1.30941520591152      -0.276155791284122     
 -0.188003394805416        1.25111958269893      -0.381246942770996     
  0.546977218425290      -0.747861449119331       0.399219729743883     
 -0.390068046236653       0.610730820870989      -4.378452445482393E-002
 -0.321180653290566       0.485821089367284        1.05760622683818     
 -0.358473909096543      -0.138184590842372       0.362532890954730     
  0.412975303708785      -0.854736523088654      -0.421604801197862     
 -0.278129460197581       0.343826180588761      -0.678444892633811     
 -0.485334063705366        1.10790459715865       0.212214458084553     
   1.30200738060985       0.460141681829502       0.190922561379187     
  -1.06603933463674      -0.289669338039162       0.705373722941250     
  0.156804158249136      -0.438486018006920       0.210985630007011     
  -1.12052217350423      -0.163436722945409       0.427219484907881     
  0.929024765270769      -0.311583710651164      -0.578205734280922     
  0.628213568573581       0.301737973652648      -0.141911063065979     
  0.634021404029227       0.474300821191567      -0.397418399186555     
 -0.275188974921832      -0.966491395583690      -7.761936761961266E-002
  0.436488454981175       0.132568954806865      -0.351361512242839     
 -8.919526957100257E-002  3.623201165725084E-002 -0.635968874754076     
  0.298550677107281      -0.348473752767627      -0.745085448197105     
 -0.149399696522162      -0.273856029267472      -0.264159396316395     
  -1.24674201242598      -4.347247110677150E-002  0.530623292548951     
  0.265268821889418       0.217761346233846      -0.227231175918406     
  0.538084493749314       -1.65006995943751       -1.03056726378264     
  0.179912748041819       0.258901256237562      -0.254003902169729     
  0.177798225446126       0.116903124637327       0.398503979250390     
 -0.690543005895615      -0.172372653658165      -0.125955050726307     
 -1.510160188398677E-003 -0.484058103899278       0.617192063540889     
  0.531075426320420      -0.368959388193595       0.575197316620501     
  0.873077794295492      -0.217284519437575       0.583319030132805     
  0.762420220482090       0.387928706803334      -6.259681309467269E-002
 -0.400316918854488       0.533693340703770       0.584697193898902     
 -0.302432815997976      -0.600170776620330       4.034882773207322E-002
  0.954385053608907      -0.263809579409859      -0.416618174736231     
  0.204916217713026       0.935888973246662        1.03973522686371     
 -0.145906906105626      -0.239990203525745      -0.618152294600568     
 -0.952167359505606       0.380848736476849       0.211351944466889     
  0.423816245135594      -0.487936902362973      -3.942555551523792E-002
 -0.637005171123872       5.117752259755758E-002 -0.264401568433339     
 -0.587669130221264      -0.323129913008176      -0.115104719523712     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.17717699085364        9.10891005643780        16.5647217717041     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.1554504442317        3.63347595210254        3.24271894321116     
**************************************************
     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
--------------------------------------------------
  1.910296859496314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98143949086766       1.922013362190049E-002  1.745447630105113E-002
  3.870004768513098E-002   7.93488577025814      -4.224953901284717E-003
 -1.583974021745748E-002 -1.627198831575800E-002   7.79620776707178     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.12826627681100       0.240790624616858        2.94992753887357     
   5.21437395015351       0.235436759523106        2.91091962805338     
   1.03635579691873        4.30446903505115        2.87381056126872     
  0.897933637031557      -1.036738968409683E-002   6.75271023631383     
   4.98569928080402        4.20551303374834        2.79363565310428     
   4.87297888080329       0.193047847787540        6.78184614549237     
  0.883435925736153        4.17288111769490        6.77676247129576     
   4.96418698243006        3.98854963569277        6.84554206588350     
   3.01509390928930        2.13580940365751        4.82367210988226     
   6.98473883336016        2.16736598174919        4.89500264647045     
   3.14225586576495        6.18520657357733        4.76194909112187     
   6.98239438266191        6.19029233460298        4.82007151044474     
   2.96711871202337        2.24712444866500       0.925629741405821     
   6.97631468608878        2.22134066270751        1.05523506884679     
   2.97814574873893        6.18708181072064       0.893806007475490     
   6.91822415586261        6.18680632022862       0.934922106776221     
   3.42904099983905        2.12345915863164        2.96263575411712     
   2.80439370225520       0.143487773965148        5.18767780875483     
   1.00374677720358        2.31870940558057        4.65680469601839     
   6.61606862586279        2.58790750688173        3.07949498636511     
   7.17246156423651       0.273232585141433        4.50652405127301     
   5.09124333590413        1.97632801618210        5.13098991805335     
   2.58304027537233        6.43600143384917        2.93291867740969     
   3.06552514383945        4.37806380157306        4.54621138971898     
  0.906297600956341        6.00848661682538        5.18297095619401     
   7.21070357794620        5.87232722210862        2.85792800076430     
   6.92558045737846        4.15422886735443        5.35688146696312     
   5.10083703062838        6.41581069869480        4.40414067235985     
   2.74797997499110        2.67386193822882        6.70225694870749     
   2.62464580993084       0.211416777526522       0.556549501719395     
  0.954861223446261        2.40822263097972        1.32832643504040     
   7.26993613239692        1.78712944707517        6.71549832047966     
   7.22589170748346       0.282795699520972        1.33374120128255     
   4.93050083716918        2.13703515581392       0.695766355280256     
   3.42266842881702        5.75605343317752        6.61224014750692     
   3.19788242837118        4.30370920307899        1.27350945264178     
   1.09130033262497        5.91045551838883       0.543642652326346     
   6.61521127021212        6.60585630840278        6.81000245520926     
   6.88153959009208        4.16212699067225       0.725660806004593     
   4.97942362446770        6.48756629360198        1.24765823412122     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.568862286076     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.791398179591137        1.29062415022804      -0.268930672754068     
 -7.677141092596548E-002   1.14815543091291      -0.176314413076998     
  0.473506344753826      -0.605754489960906       0.437526725945982     
 -0.428176097275869       0.636231534381723      -3.787084113541432E-002
 -0.253469343561473       0.419001976290506       0.838647370604069     
 -0.404905194810449      -7.017672527265123E-002  0.275650000382540     
  0.419600403292529       -1.06821410592872      -0.532119072113264     
 -0.236863337925421       0.304747122527160      -0.646406711576830     
 -0.376598193678957        1.26312949670642       0.561455990922102     
  0.937138163712096       0.602628590624059       0.246937602314797     
 -0.949642094986134      -0.240610786059291       0.953667470605594     
  0.228017042099621      -0.370148460033608       0.386649570510975     
 -0.651045446874353      -8.206693540675418E-002  0.201062242037359     
  0.679926179407366      -0.175242700658500      -0.515425718563043     
  0.538233571121869       0.315656350657165      -0.225708964802570     
  0.682450147281232       0.278901260164564      -6.671882211970058E-002
 -0.329731753841433       -1.01986694897353      -0.314953900217971     
  0.378016115855301       0.216444341660148      -0.309159729537354     
  2.167741519118296E-002  1.286186351596807E-002 -0.891766831922696     
  0.353307892633559      -0.315698572786767      -0.688129938041576     
  6.463152460948274E-003 -0.240980058060158      -0.305811984157617     
  -1.10514773828227       8.755387130978787E-002  0.516711974783786     
  0.385161031020751      -8.252452576536624E-002 -0.251111530074779     
  0.546799921861565       -1.50343729584969       -1.06140532717535     
 -4.426669670475447E-002  0.300605271834266      -0.386146288253221     
  0.316290005852009      -6.678955415639667E-002  0.280533124218399     
 -0.681752666688726      -0.118130656597756      -0.495260157071734     
 -0.365380398807433      -0.454494022138274       0.422243691799708     
  0.606255495151214      -0.618694204468536       0.392575587390840     
  0.836056304519445      -2.193077902472748E-002  0.497587616079621     
  0.740532536769991       0.135169409196275      -1.064735916671183E-002
 -0.254260345919902       0.197208011938196       0.757668217938329     
 -0.329127378069713      -0.229900653128328       0.103091595294501     
  0.491105501178408      -0.459692289280490      -0.135561788377882     
  0.152605950407536        1.01034349981635       0.868905361463511     
 -0.137732226776297      -0.341352746689693      -0.377531526347421     
 -0.754804476576834       0.464691372528529       0.472941802710401     
  0.562738808934744      -0.514723596217117      -6.857186470221667E-002
 -0.623431672866260       0.239966432928246      -0.208532373762191     
 -0.559927212262734      -0.310342469548717      -0.238733752156036     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.94586048405933        7.71259603988888        13.1011663513253     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.6862977279521        2.36800760166495        2.31968455760766     
**************************************************
     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
--------------------------------------------------
  1.910296859496314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86190017797403       0.103031661961145       0.127658251196182     
  3.864091002431575E-002   7.92256788326675      -4.682976624059473E-003
 -1.596677172403047E-002 -1.640248636486724E-002   7.85873177352112     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.07953901201560       0.379904183595382        2.99252145128167     
   5.02276727026155       0.354406680524618        2.99316164639096     
   1.14126896097081        4.27315997927865        2.92483528622887     
  0.784371880520394       2.484885852362696E-003   6.83505600683324     
   5.00519945829077        4.32352246993517        2.86060976690506     
   4.74804792598963       0.187778362982253        6.98213107076807     
  0.746617931680314        4.11163037656091        6.84145909840319     
   4.74810506882023        4.07528141432187        6.91373700065670     
   2.84596990387890        2.23951951895369        4.89779461208571     
   6.80386965707716        2.31733157090994        4.96851912259785     
   2.91310129059316        6.11290128584371        4.92397292839573     
   6.84421776744635        6.24999401339125        4.91113399547698     
   2.98095957221650        2.16532932359858       0.950824799635753     
   6.95853410499997        2.24240406327993       0.983801569466799     
   3.02722151524144        6.17723076417719       0.947375567577228     
   6.90576237110247        6.24998481926402        1.02790823396443     
   3.17961379530010        1.85280025948922        2.89162715888193     
   2.55229168851680       0.117788113742944        5.17785893402375     
   1.00382685257676        2.52672488702623        4.40876373462975     
   6.47566156971842        2.46023675554111        2.98581135649182     
   7.31049568909532       0.414498763538279        4.87511205248093     
   4.85158188947493        1.88372470262328        5.16012128576348     
   2.65888647707763        6.40309371695931        3.04405096815969     
   3.24001387957321        4.22308615017236        4.65974476508575     
  0.957410936435912        5.88004059070686        5.27944143371934     
   7.26341842849136        6.12280314578255        3.06794407824493     
   6.51401337962046        4.21646494378893        5.09083279598653     
   4.91328628690959        6.50602736639475        4.58342339968048     
   2.61658464516436        2.50126222073562        6.88197608605108     
   2.81266871825726       0.173682713496831       0.676312975566255     
  0.954690849745996        2.42696750654559        1.33076504783614     
   7.10103297018448        2.12941027220882        6.87656798152290     
   7.13822459275343       0.283126818762122        1.21716029382610     
   4.90309809734091        2.11804715460575       0.674575755550377     
   3.33386727738995        5.95697798350461        6.87218635822215     
   3.12752782937248        4.26361364124524        1.15933688587970     
  0.925683592833917        5.93385379855256       0.645730238447755     
   6.65208186389097        6.53085804917389        6.86313715306734     
   6.73704873888571        4.37772436162144       0.460214301334018     
   5.07034106899236        6.29084799073565        1.29595839377237     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.924649279783     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.432808434788489E-002 -0.272140177716527      -0.324817539269158     
 -8.156519467396371E-003  7.897201308759745E-002  0.139675389659357     
  7.788190934357131E-002  0.659085458410236      -0.513904133966165     
  0.308166535506199       0.153788044692168      -4.791199539643917E-002
 -0.212595983583469       0.112449902818615       0.762148903210139     
  5.168065753567493E-002 -0.219247630999666       -1.09044474172134     
  0.552875672867132      -0.191676991303736      -6.214537571897853E-002
  0.329583974559959      -0.194151287566080      -0.606208945562712     
   1.10034993512860      -0.740319181047526       0.222104061075832     
  0.242031147247822      -0.457006313789842      -0.262990767127637     
  0.466319221580316        1.01956885571432       0.254758246818315     
  0.190091341544333       0.135913908340803       0.964884224433219     
  -1.05004012343960       0.611425758155246      -1.748235690175015E-002
 -0.785141992863223       0.475702841680465       0.275230902391210     
 -0.930035089417031      -8.022113641573217E-003  0.425013711826753     
   1.08786034996108      -9.350703293444952E-002 -0.248731121964559     
  0.168315244891912       0.163362963121465       0.142807586515432     
  0.254850326075178       0.464047312812945       3.940387013318200E-002
 -0.429208826453175      -0.115250312263606       0.749180126531850     
 -3.368088554489414E-003 -6.126760338858313E-002 -0.158754281423542     
 -0.693364187069155      -0.257315245474182      -0.747183937503632     
 -0.420574350202926      -7.833502995890480E-003  0.360585307549899     
 -0.109455572601499      -0.222906301155224      -0.855922691678722     
  5.518933318805110E-002  5.042909422049683E-002 -0.429998472309320     
 -6.481139952726959E-002 -0.291240457204848      -0.524950563146331     
 -0.255519601585676      -0.511699545171743      -0.601368229882210     
  4.236360530137767E-002  0.130443428380790       0.129084241550572     
  0.383156291738750       1.911306687449492E-003  3.602179319309387E-002
  0.125399307599327      -6.819986392325586E-002 -3.758790184049127E-002
  3.354300993319917E-002  2.104018295155893E-002  9.189022285394935E-002
  0.525185592701397      -0.127522807809602      -0.288121865153426     
  0.475135101764640      -0.162265781078954      -8.890073024547142E-003
 -0.452771461008242       8.996737121732809E-002  0.302223586091900     
  0.272454607637564      -0.188237894443116       0.156814405653349     
  3.618196313567360E-003  0.131762972420031      -0.524871340709606     
  0.339939326461844      -0.364231086252918       0.640788665106173     
  0.632257472240287       0.110683200864929      -0.115731339652313     
 -0.491665993407566       0.472017660334124      -0.176618293033570     
 -0.619665530631970      -0.956175259332279        1.52406697565728     
  -1.08875459226118       0.641163641007877       0.461422825927316     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.8422446858870        12.8263338241544        1.61528135794792     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.37974991117897       -1.45288555492853       -18.3620396965357     
**************************************************
     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
--------------------------------------------------
  1.929965454006365E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87070799479156       0.120298499337351       0.140033571287894     
  3.865239136991481E-002   7.92651864750700      -8.329138714338602E-004
 -1.595646298913515E-002 -1.639189631657865E-002   7.85365788733440     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.08081347115328       0.386448340878103        2.98951116183709     
   5.03290214165646       0.368113328410475        2.99692329557856     
   1.14550662885260        4.27738091464077        2.92551781265037     
  0.827425092077280        7.92377116173778        6.83843646619678     
   5.01059255950694        4.32425198166045        2.87293558841451     
   4.74909467579701       0.187842186866548        6.99569084515128     
  0.738308693438935        4.12034343944541        6.83287631896587     
   4.75938584578241        4.09507036966300        6.92347891764332     
   2.82991699411569        2.24937314939560        4.88874737449711     
   6.81512534429948        2.34663162709430        4.95905828047134     
   2.91057423431901        6.11700951392518        4.91456834068690     
   6.85444597136836        6.25952260702492        4.92735111812797     
   2.97544633033269        2.16298565982976       0.959590881008246     
   6.96918223879742        2.25926233090697       0.971374052068011     
   3.01925793595886        6.18952869503703       0.953141473277431     
   6.92294477231879        6.27767143534617        1.04474953558787     
   3.16476933169104        1.87218333053862        2.85852506870274     
   2.52952673408059       0.146050221845653        5.15996029391995     
  0.977237131690858        2.52868848159514        4.41309407381424     
   6.44892403211328        2.46429823236727        3.00741042315119     
   7.30759775378179       0.431851905477501        4.87692201033416     
   4.84726559191499        1.90432644976344        5.16921105837292     
   2.66538740751141        6.41206969122810        3.02521613423682     
   3.26217621124761        4.23626405523676        4.66987902301523     
  0.953348261982005        5.88185242873140        5.30554949703778     
   7.23954802834075        6.16756600360556        3.06511146102857     
   6.55575739208533        4.21772328601488        5.12113992524272     
   4.89624670411018        6.50679604415432        4.58593031371594     
   2.63610212470902        2.52012619315990        6.87989744867887     
   2.86575184060878       0.200308817224682       0.666987228341485     
  0.995316741337190        2.42607194617252        1.27452015526189     
   7.13961535155787        2.14995973596738        6.88798323337409     
   7.15496086877187       0.316777614084756        1.23576312672573     
   4.90410422456466        2.12990969161310       0.719697164893434     
   3.33985044952991        5.97205690283471        6.88585327792989     
   3.15907059375265        4.26058136061169        1.13567198366012     
  0.903453658136854        5.96329189569729       0.673482295949898     
   6.63269295048156        6.55590998012812        6.86312495749922     
   6.77253476576213        4.43366052140872       0.487556033127431     
   5.07526558571614        6.27507013009895        1.28886630466865     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.771779890223     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.207609325024739      -0.337398123958718      -0.270149608736968     
  4.124850999531363E-003 -1.757943631817730E-002  0.167222014727831     
  4.194059285158185E-002  0.659793054357725      -0.669446147958818     
  0.235787609585074       0.284371257891604      -0.203105442366177     
 -0.271083388949625       0.286398755375259       0.578337616893929     
  0.129881665679447      -5.889514671904737E-002  -1.25014066340044     
  0.737232414157040      -0.398751317187888       7.059394718625132E-002
  0.195577475264365      -0.242795156429942      -0.497918875077066     
   1.31540444745736      -0.742256068450016       0.462047315266079     
  0.128590345829105      -0.926315192979946       0.111808368284290     
  0.571773192943690        1.20695590874793       0.409532846864127     
 -5.148951913055389E-002  0.361250815442250       0.790232723717293     
 -0.783482903658203       0.939207457574976      -0.450141002522052     
 -0.720387695599708       0.533575633744531       0.542054418981151     
 -0.616966980486352      -0.150830937679503       0.434641113365304     
  0.511894592347434       5.017664429635198E-002 -0.139536962752744     
  0.168980281758309       0.129663460540243       0.364997619212731     
  0.270933671764978       0.313007672452268      -1.186141246938712E-002
 -0.315333340368002       5.599038232331250E-002  0.496902541536348     
  0.305659670558045      -9.911904216871250E-004 -0.305062521544819     
 -0.621199604177827      -0.197352738955910      -0.735778553408553     
 -0.244103140025536      -2.611381544487491E-002  0.282471047661595     
 -0.266856675728805      -0.281301903813299      -0.835743925118133     
 -0.153588788111129      -0.113383623738884      -0.522154082798602     
  1.691575843292119E-002 -0.202704493046632      -0.768076471947761     
 -3.441755632410271E-002 -0.713174813211287      -0.411685986763051     
 -7.585299564823356E-002  0.396922544630664       7.137334157011818E-003
  0.543550605701902       1.069368324168617E-002  6.283808145363817E-002
  0.115599751579437      -0.100414326568528       0.177248737803889     
 -0.269929535693334      -0.149152151746796       0.199118611322478     
  0.200160594954372      -3.713062126156823E-002  9.365325793694203E-002
  0.309159702144193      -0.129638363306540      -0.267853955108147     
 -0.499003775301050      -7.319061643144414E-002  0.230046175260988     
  0.272742704870529      -0.162535615396260      -6.414459904020019E-002
 -0.114238908036889       0.202969089716148      -0.583188928462405     
  7.168218954460180E-002 -0.273084320160576       0.826802619019453     
   1.09803384240473       6.882187998989887E-002 -0.257956599934466     
 -0.294333753930810       0.424817604972812       1.669812275780812E-002
 -0.724686317199307       -1.40325808902603        1.42127915893416     
 -0.956320630285651       0.801542643049762       0.514556996419761     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.8272138741620        11.0172000837680        1.47153687411180     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.74543773650743       -2.08464837033441       -20.7749283727217     
**************************************************
     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
--------------------------------------------------
  1.929965454006365E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88124107419157       0.138827346024992       0.150404694137232     
  3.866255872308944E-002   7.93018936145952       2.991639592842096E-003
 -1.594726001701050E-002 -1.638244220604659E-002   7.84912824974032     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.08178674408061       0.392351844060627        2.98665849945230     
   5.04428041967061       0.383215783468389        2.99963402235533     
   1.15014784759669        4.28242706950692        2.92556943743956     
  0.832281735806896        7.92229451172472        6.84662338563914     
   5.01636300642814        4.32574530411460        2.88519611167919     
   4.75088005452928       0.188019096145244        7.00613071870506     
  0.731671874940496        4.12902797510176        6.82639492958559     
   4.77273288180873        4.11487802162964        6.93158690410950     
   2.82103932371232        2.25689371922332        4.88214563136790     
   6.82991982790611        2.37375703185418        4.94897393611967     
   2.91022826731292        6.12578051494650        4.90846304304219     
   6.86506861907042        6.27165499308070        4.94452510466719     
   2.96667487627355        2.16421430661064       0.966052813359186     
   6.97851280718869        2.28083924714970       0.960360229560562     
   3.00863398326858        6.20365585598939       0.959138942964620     
   6.94363303158631        6.30717256868854        1.06042310050553     
   3.15291884098820        1.89356187126354        2.83325349709133     
   2.51203696904045       0.177944381239303        5.14117027503870     
  0.944607602995164        2.53151130347589        4.42329971895466     
   6.42910395028355        2.46876192048786        3.02071783247616     
   7.29834386394862       0.447801657048235        4.86821843557748     
   4.83931552270341        1.92692118885060        5.18360176704532     
   2.66768048647327        6.41590781434083        2.99087419781029     
   3.28050406434993        4.24515093483934        4.67176731575026     
  0.953159126189996        5.88126624950410        5.32171922461588     
   7.21450615221926        6.20282262416334        3.05111860770736     
   6.59771020013982        4.22310308659677        5.15291311926336     
   4.88700593152382        6.50880795035293        4.58760570458508     
   2.65734311385851        2.53769363203629        6.87683032512138     
   2.91750413012813       0.227181287480382       0.658864266049057     
   1.03624937371258        2.42627616014750        1.21940616641622     
   7.18140704691036        2.16552249173652        6.89417871659150     
   7.16562013578227       0.346277958538584        1.25220493493780     
   4.91189255190922        2.13891088578893       0.761550857899660     
   3.34484851903929        5.98934362056247        6.89380099196828     
   3.19200611408166        4.25300839702876        1.12236845498358     
  0.895546503018958        5.99305790151688       0.697158426759634     
   6.61192086234093        6.58932119555796        6.86414809243111     
   6.79958092420155        4.47095326581923       0.534485916171877     
   5.07182345411810        6.27365318181925        1.28873005189255     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.610871240649     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.275349570983029      -0.401946166729594      -0.221600987620287     
  3.368430526340121E-003 -0.119413169897063       0.162423692913327     
  3.447733239110406E-002  0.662835856019025      -0.756207098082467     
  0.189575559691883       0.422517254995613      -0.364851409924590     
 -0.350580435818070       0.487948947299554       0.365648997464198     
  0.197637872152462       0.144063221423883       -1.35975741615586     
  0.867697367222176      -0.613269813668345       0.193276289873481     
  3.280822953693169E-002 -0.290693001898165      -0.378784511716278     
   1.37589820739787      -0.676113076634399       0.630816849406821     
 -1.553630928791963E-002  -1.33152258416015       0.422242596114045     
  0.664878906006329        1.24537200750608       0.365211501776170     
 -0.236590968129745       0.530825868884706       0.462754817111556     
 -0.310276065625073        1.22455202888909      -0.860711369969245     
 -0.678803513009244       0.523683546220736       0.765243425744004     
 -0.249197230786509      -0.315318233138770       0.401246962519689     
 -0.230248033220796       0.142924308137376      -1.237844998577797E-002
  0.113131270031839       7.591134989662744E-002  0.700033583633266     
  0.247751151372484       0.170605229364650      -4.990790191638909E-002
 -3.587460720255338E-002  0.166921256361625       0.262283828877890     
  0.579767070954642       5.901724015979404E-002 -0.306947305142233     
 -0.514957710265971      -0.156431114127311      -0.696236902647106     
 -1.138360949098510E-002 -1.885388254700570E-002  0.172839373268660     
 -0.402176928002786      -0.277815526728405      -0.641090236565020     
 -0.342955146233661      -0.212665144421553      -0.544186080426351     
  2.919225812170380E-002 -8.200413632897442E-002 -0.908581212128511     
  0.163269279205895      -0.861167486561275      -0.108078287980010     
 -0.198797603301034       0.631536328168660      -8.201092375156378E-002
  0.604066783465637       2.280597657563279E-002  9.368962759464898E-002
  6.705040982252300E-002 -8.424600275438726E-002  0.222664260583673     
 -0.640526065702120      -0.312781661723618       0.322743189525071     
 -0.233515519994036       4.767490618658931E-003  0.424568407452218     
  0.166819116917530      -9.255605467214842E-002 -0.468444604391594     
 -0.459132455686468      -0.136080946252751       0.148699746253430     
  0.222301951117203      -0.131244869809706      -0.280693927605078     
 -0.212219940226546       0.226566457126107      -0.491331037631518     
 -0.178921426359992      -0.128845371923452       0.928015404487841     
   1.39504709947645       9.358042475998809E-003 -0.424387035134257     
  7.179172465473546E-003  0.227274073633603       0.252856826553367     
 -0.677261637092008       -1.63397604090546        1.20287125911153     
 -0.679906576182154       0.888740616346274       0.484340267061408     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.2638799047198        7.85224095756081       0.442759377245035     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.6542859189699       -2.93445487529882       -22.9208938461873     
**************************************************
     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
--------------------------------------------------
  1.929965454006365E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04608832660992       0.176987924340984       7.095877330800784E-002
  3.878716847416275E-002   7.95387865017278      -1.508767906237343E-003
 -1.576777457151791E-002 -1.619805881126419E-002   7.76078678673664     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.01188066601315       0.458269343318024        2.74753769063798     
   5.18919139164530       0.493844127553577        2.84109013762430     
   1.22750663387921        4.35421930950014        2.75409603129310     
  0.913907368679866        7.94838521906258        6.69901725132797     
   5.11696314259956        4.37698971120645        2.97997403111533     
   4.78973443268367       0.159321009876969        6.68641497096985     
  0.734853632757538        4.03914741902479        6.60580319666545     
   4.89728152073532        4.14115641802867        6.73361191612238     
   3.05380245180861        2.33210215989459        4.73591818162347     
   7.06544801198403        2.29621682349274        4.93384366290378     
   2.96836399201681        6.34692872900732        4.76099134342171     
   6.99793015785867        6.25334783822691        4.79756982952260     
   2.93350275665362        2.33091045688227       0.899974576469789     
   6.89522870823965        2.36453617999326       0.991605728339879     
   2.97146763050435        6.35188524315013       0.900259498785960     
   6.90837648384969        6.22986090424320       0.947194111463616     
   3.28684056284406        2.08076318419668        2.80119578545656     
   2.87497221371417       0.251008545196647        5.27262489496337     
   1.01678580422388        2.35152250875245        4.52386073414798     
   6.66303203089845        2.52756200773421        2.87052452597187     
   7.39232772748520       0.337978680341946        4.50344569628681     
   4.97634377733343        2.08556770037796        5.06500609312800     
   2.69664148472061        6.64753057073149        2.79635553981800     
   3.19850176997590        4.46803146438724        4.35918213170232     
   1.00444167351868        5.94885236430772        5.15239680443994     
   7.16110998822026        5.78648023542076        2.91604336863539     
   6.87160625068394        4.29130615489155        4.98979987522929     
   5.03499166964652        6.56635519535805        4.44537740893492     
   2.71789120845140        2.73513281253001        6.75274447798663     
   2.54779851055300       0.240323048670162       0.604785328386402     
   1.05441298076280        2.63211008845162        1.23417674024923     
   7.34182038519734        2.07279164360538        6.87685891559409     
   7.38383469652843        8.05863628744595        1.35945626775125     
   4.82751606048758        2.04959964150307       0.709720627999502     
   3.35571600902726        6.04091003637004        6.79628558470582     
   3.33683207583238        4.43182552498258        1.27670310406916     
  0.938751160053459        5.69085223041019       0.806850884549680     
   6.68961399023361        6.74923086038341        6.67051496662579     
   6.54172520649434        4.36834041952077       0.602188117354219     
   4.98263995581621        6.71119229288583        1.19890896277220     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.534710360495     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.532974146915435       0.218937622222772       0.468825515322772     
 -0.217706257535186      -0.415480273420429       0.140206811607154     
 -2.094265251428697E-002  0.370625095774288       0.704014945939297     
 -0.679868233931570       3.399836218057337E-002 -0.281345660521338     
 -0.127614431704599       0.395637029846628      -0.983669283828693     
 -0.146213223531440       0.456212983747341       0.661713333384881     
  0.623631251798545       5.956790010394116E-002  0.950322963003399     
  -1.04508376809192       3.832341853640817E-002  0.343547043240030     
  -1.02531857864092      -0.314823619833838       0.468470932228871     
 -7.648327588353604E-002 -0.366688571962403       -1.24983829685435     
  0.585544243135126      -0.560474496544928      -0.122409447504366     
  0.243824842472418        1.03860089638278      -0.450797731427569     
  0.470204451722570       0.378211116844504       9.984612522991867E-003
  0.558858377568608      -7.643870151239529E-002 -0.575665746984039     
  0.532017569707515       -1.49287934307261       0.843430098363998     
  0.676612817990636       0.693706084771809       0.470657857927762     
 -0.255477472473491      -0.417255699100223       0.470794903901005     
 -0.713373944863125       6.335133225582537E-002 -0.695485069126706     
  0.402127994080190       0.398191822275500       4.893179802436395E-002
  6.594372909973020E-002 -0.335630626160870       0.310957470770306     
 -0.691824293083900      -0.145251134816137       0.202763184641589     
  0.259793030725344       0.407241541147151       0.188984519937424     
 -0.426315507509807       0.221054478363878       0.380041327129355     
 -9.296586343209299E-003 -0.581972144725158       0.775333776055507     
 -0.412798337791406       0.142652051625663      -0.160535715094323     
  4.546147759790083E-002  0.309641269947303       0.133112955138245     
 -0.534934947843445      -0.161443766507218        1.30925366988643     
  0.188211527846832      -0.184541096054032       0.482585196872182     
  0.345545559421818       1.514647477819251E-002 -0.325929459439511     
 -1.801089280536112E-002  0.319646105375598      -0.172840245295145     
 -0.481571434927359      -0.790952156626294      -0.459055928717419     
 -7.561670472487061E-002  4.149292180546762E-002 -0.242006107892071     
 -0.522183046346919        1.09935648369738      -0.582838118659158     
  0.783498550463961      -0.258229825530372      -0.751894235652034     
  2.363929548045557E-002 -0.150160268334750      -0.415509047199587     
  0.114538200324021       0.104875995515493      -0.260232566923637     
 -0.135011829826203       0.632224873500157       -1.47111879021291     
  0.761976281414857      -0.976599131111085       0.238387132108209     
  0.315323029711708      -0.121360664659681      -8.103477584646619E-002
  9.601279582041039E-002 -9.307873012886134E-002 -0.298265489580616     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.8257244145993        2.79125497951760        8.91146931436857     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.76014320492535      -0.879468605292966       0.188657994206677     
**************************************************
     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
--------------------------------------------------
  1.929965454006365E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04951963747562       0.166268757709300       6.441679280338526E-002
  3.881499584100779E-002   7.95644588198280      -9.081792002990318E-003
 -1.575994828200255E-002 -1.619001895141171E-002   7.75693474255836     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.01071662697628       0.466196402011430        2.73744051270404     
   5.19274721676756       0.483510624072961        2.83575992017059     
   1.22772535005725        4.36073879820922        2.74734237807683     
  0.903060458066676        7.94959060146864        6.67617645474050     
   5.11930126852134        4.38370420418831        2.97846603825514     
   4.79732014350442       0.155776006378235        6.66486186518175     
  0.735978171513098        4.03241332592538        6.59516150447629     
   4.89012704338533        4.13007482429829        6.71342873800287     
   3.04031512937287        2.32961334785783        4.72516958867237     
   7.06224513824221        2.29175119076906        4.91709297151612     
   2.97276189772245        6.34803051113699        4.76858717779288     
   6.99676802879705        6.24680186643292        4.77291137715951     
   2.93564875173488        2.32556606157178       0.902083696684238     
   6.88820334575432        2.35801091835242       0.976766773308454     
   2.97110626442870        6.34688916222137       0.888114483170149     
   6.90956821874326        6.21816335041793       0.909561356781641     
   3.23430623044570        2.11135201406083        2.80820353468831     
   2.84628772910654       0.230730760385438        5.24585831489264     
   1.03877711923504        2.35743162886262        4.52614682784646     
   6.67693272198123        2.49924602152995        2.83133701515038     
   7.42174822615302       0.342576786832271        4.52942902588628     
   4.99335611768038        2.10828690570588        5.06277896774666     
   2.71311933213147        6.65761792727732        2.80561624427318     
   3.18144443783270        4.46558370724729        4.33991428799089     
   1.00973387318115        5.92373333399237        5.14916839714315     
   7.16221830466541        5.79876551104152        2.90858676878053     
   6.91497625362626        4.24889842139680        4.99256160975835     
   5.03945007831622        6.53128391882277        4.39691174670396     
   2.72695609338895        2.71615737705607        6.76886895862384     
   2.57921126832861       0.241310336129337       0.601706615322824     
   1.06635433009068        2.61138025011850        1.22282518600367     
   7.35806178243351        2.05499127309705        6.86608987453198     
   7.38836025438670        8.05622546332604        1.34697708081893     
   4.82436903699438        2.02855708742751       0.744843929761888     
   3.32674693649140        6.01903118012055        6.81065785615712     
   3.34237671112366        4.44977901862695        1.26872685639483     
  0.919058950584512        5.70250220944444       0.808450031113177     
   6.69753539967190        6.74269339738910        6.66527666319608     
   6.59685470847932        4.36107257780421       0.600206539922763     
   5.00360875784801        6.69561353660962        1.16662935638295     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.458406078091     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.623469955527529       0.147544232144748       0.487765614279570     
 -0.324790250792699      -0.393077453009064      -9.460994655359350E-002
 -3.393922346291312E-002  0.298315414757501       0.641331424511206     
 -0.566120460889761       7.266183175131300E-003 -0.123671238477243     
 -0.167141429599867       0.270087290615672       -1.09533976544459     
 -0.280939230648377       0.431027761516026       0.826564514223221     
  0.689443319726468       6.386325883773489E-002   1.04132197884122     
 -0.907093289396782       8.875530306892596E-002  0.601914742298947     
 -0.973619977285836      -0.230146040207044       0.576146781124044     
  0.236479691413666      -0.466778926728546       -1.13872725078345     
  0.312705660323554      -0.896264867261600      -0.427029077472542     
  0.495086262753085       0.887891432050074      -0.227117788814821     
  0.342720324632188       0.317463373017862       0.100249267352381     
  0.723079921814109      -0.177641956915245      -0.763844658686973     
  0.473038870571250       -1.25633620981441        1.15067453594098     
  0.831006674719593       0.925745718696560       0.734954346279602     
  0.107281573353314      -0.619153470985579       0.355072897852008     
 -0.341166982430099       0.257590214379314      -0.462593496692058     
  0.227822965198159       0.369280441267367       5.403909989181913E-002
 -4.673093329171681E-002 -0.185948632721653       0.688540980924187     
 -0.819078098711834      -7.794934270223880E-002  8.202160672346803E-002
 -3.836011251862440E-002  0.236698056028480       0.131429622472942     
 -0.457297700482963       0.237640132921573       0.153831467271189     
  0.202641977527105      -0.510557874707279       0.919353591630102     
 -0.508128251199414       0.309955019606468      -0.203513126484321     
  3.764034007524694E-002  0.161998237174582       9.164558751848802E-002
 -0.810967125070404       7.728970160500129E-002   1.08907342908874     
  0.185570647419681      -2.025908999450203E-002  0.801393438322053     
  0.456425992295774       6.724530965775180E-002 -0.597838613539224     
 -0.103986557372284       0.218901852837232      -0.233354118293092     
 -0.597909319998556      -0.613264644526130      -0.387033409945190     
 -0.243572007584978       7.075271733732101E-002 -0.166247782409875     
 -0.614550738421969        1.06913349019470      -0.613209252605021     
  0.932634531077524      -0.207185102847480      -0.926770631670314     
  0.263146897020426      -9.053484170419665E-002 -0.896773268291563     
  0.165968553555050      -7.109860993860344E-002 -0.206384785757250     
 -8.687321774046058E-003  0.609114212504503       -1.46146751851933     
  0.576847749911914      -0.956291168094787       6.307098179555987E-002
 -0.100740292601884      -0.354445378053100      -0.338708343109534     
  4.824237745897623E-002 -4.574667641156892E-003 -0.216344214818299     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.9181403584071        3.61972669384130        9.69324263494173     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.42944223539726      -0.590093016961712      -0.287629397964919     
**************************************************
     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
--------------------------------------------------
  1.929965454006365E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10979363756000       0.165226285768627       3.467431477012490E-003
  3.927250390310325E-002   8.00452293681091      -0.119432095475677     
 -1.561218444097997E-002 -1.603822280725809E-002   7.68420642844322     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.14796957684790       0.455762667600641        2.13389557567751     
   5.26397826065650       0.335136485613469        2.22092098283345     
   1.32686805101551        4.27752513456374        2.03537326723489     
  0.902079099095904        7.74640490654607        6.02419540696565     
   5.26098367147308        4.35318263087018        2.04582832588531     
   4.92637795824089        8.00053699614867        5.89492807590045     
  0.859243925604668        3.95481853816110        5.86705736667018     
   4.97449971163693        4.00860902971598        5.92804064957462     
   3.15954856883809        2.22011473724843        3.99847216447512     
   7.07448018448730        2.13390334460227        4.07496651140263     
   3.15848258993582        6.15372445545423        3.98862059695768     
   7.17050894196550        6.06468240284826        4.11903683237302     
   3.07996967595219        2.19238445368751       0.161837880709603     
   6.95751315617998        2.17602229809116       0.217796446895618     
   3.07519945261012        6.20497123317703       0.201628446483005     
   7.06964885058704        6.09548545038115       0.221819117725931     
   3.48791681116276        1.74405022075709        2.13196308937042     
   2.80316040580207        7.99523664464570        4.22911308685663     
   1.25365283817119        2.51198508914760        3.63091015408467     
   6.69300284635097        2.44981255398067        2.12111908622232     
   7.46662136670027       0.295558431098833        3.61542470085672     
   4.96453183770233        1.89318461475452        4.41338075540970     
   2.80911112874502        6.29553893762639        2.10785467678529     
   3.49859928381984        4.22714386114836        3.70270453287784     
  0.992137545655889        5.73613941993392        4.36519211078453     
   7.30696513257833        5.62800246781594        2.19049955767726     
   6.86746637604753        4.00946587140746        4.40420451914964     
   5.20694186197754        6.36989320848484        3.79747031450899     
   2.84233620640578        2.54373137966956        5.81269470667936     
   2.74681047873272       0.142736005159049        7.66312506622041     
   1.05821848957026        2.34582049396150       0.375081239218864     
   7.44692882202237        1.85062046380723        5.93975312689637     
   7.33798385773039       0.300343344994550       0.500075131261480     
   4.95330443302256        1.89649197051753        7.57028461835273     
   3.25368861490353        5.95621905296243        5.93087112256086     
   3.20581601326151        4.16428073383585       0.343595382003153     
  0.954661530193205        5.83696732623057        7.59088517145457     
   6.87965420345614        6.50863763739640        5.86553441854684     
   6.66614977215397        4.13805512318822        7.54034919616380     
   5.15475959754437        6.40303016141823       0.416086951871856     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.930435966700     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.422715382223849      -0.255282252887557       0.181168369494132     
  0.539680444676731      -0.884458109884252      -0.100228717411896     
 -0.365535152827443       4.502088714607839E-002  0.159304838468101     
  0.232873301950948       0.642087379978401      -0.850595165843826     
 -0.437972093259332       7.387651019725415E-002  0.436205386668436     
 -0.372549326453678      -2.323427115339508E-002 -2.991123151886565E-002
  0.298814665392175       -1.03413012018292       0.661265629076032     
 -0.902260225706735       0.128056453348730      -0.365575372690218     
 -0.908544074482586      -0.429825009740845      -2.493978741752650E-003
  0.355681019175623       0.234053045217954      -2.125189262830486E-002
 -0.451005129524080      -0.216494735469542       0.207404148895831     
 -0.379059074027977       0.252006718082345       -2.05150455823280     
 -0.867891404838306      -0.385656440302345      -0.390729503197432     
   1.31236430411183       0.172982915595847      -0.977409744138587     
  3.337584063689871E-002 -0.483983392484800      -0.623547921853799     
  0.680364518282068       0.918500264807516      -0.289495959974663     
 -0.885668986417178       0.700836378375899       0.120230585110854     
  4.948215736953054E-002  0.682006038935503       0.103566134798105     
 -0.141017799790447      -0.369094211414877      -0.150500457080065     
  1.643033150009742E-002 -0.225096826009019       0.189154080545632     
 -0.343775477961423      -6.344667589078777E-002  0.408542573096346     
  0.766822415497463      -0.526524764398397      -8.972178218036783E-002
 -0.291055761483387       0.519789894297708      -0.432007985494237     
 -0.173795368057100      -5.927046632049496E-002 -7.196414355521241E-002
 -0.239747559995150       0.104938843190263      -0.329032494318335     
  0.251523665785523       0.358039256770927      -0.380119085921402     
 -0.120781188122233       0.216328790587428       0.143394008423467     
  0.203966627119990       0.436653760568736      -0.111124737897003     
 -0.120709469915800       9.682098522395294E-002  0.806522208632590     
  0.139623171585623      -0.256562274211580       5.016139698338865E-002
  0.424591385532184       0.207600771591612       0.697848348449703     
 -8.858380226381164E-002  1.987813771605343E-002  0.266816965128833     
 -0.210262804721330      -0.357127751623811       0.344777186399110     
  0.353570636047580      -1.359996030712019E-002 -0.133649180960586     
  0.764522181124844      -8.801258728000315E-002  0.221423365808373     
  0.637865376728523       0.204084365802093       0.508672935123565     
 -0.434227018006111      -0.176325046990807       0.213618290698160     
 -7.456286717545187E-002  0.306929828025747        1.35065241849216     
  0.534981029648443      -0.671759352778845       0.230131215428084     
 -0.219513443835335       0.215344870189575       0.155012876178368     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.7907877583951       -6.06823257320207        13.7625339692638     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.40353855541627        3.68732586305796       -1.18254704510366     
**************************************************
     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
--------------------------------------------------
  1.935883995442205E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00243920277445      -5.557028504077557E-002  2.016371825449032E-002
  3.821083509069509E-002   7.87635770621158       9.660001234808553E-002
 -1.580484517713410E-002 -1.623614103038047E-002   7.77903267551772     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.65055276067541       8.620291653050241E-002   1.81350545412778     
   5.56597195491393        7.70139839454298        1.87431542352062     
   1.59578771999474        3.87360139323816        1.71293733632880     
   1.62188330933104        7.54226363160790        5.78304666282105     
   5.56893464116183        3.93208472837651        1.71054607279281     
   5.48646497036587        7.71347175170165        5.80160291581360     
   1.38573324836072        3.67846608325031        5.79631066976349     
   5.40343182876302        3.61171114842833        5.59101494265298     
   3.53554406413119        1.79848069768864        3.80224517374770     
   7.45757441858725        1.84842452062544        3.68646028480049     
   3.47253653036044        5.66244657434328        3.83166415157880     
   7.47377919893886        5.75359240415296        3.70633038824307     
   3.59612995050586        1.77099606660938        7.64223185917238     
   7.59721939013033        1.78632190488583        7.55309904111625     
   3.60539375948128        5.68445659334591        7.68987857798898     
   7.56939752093857        5.77112693431163        7.62306117650264     
   3.74878371554856        1.49158905745981        1.75341057987200     
   3.51713456341453        7.64956555030192        4.09699989046821     
   1.62207309429666        1.87257640392643        3.40222596608361     
   7.22061613302794        2.21709156565368        1.73263101534470     
   7.53440095000773        7.79311568011530        3.51958306292342     
   5.46661121416540        1.79579647969478        4.11862613714562     
   3.11317628983260        6.03021224477925        1.80683467605482     
   3.68529515625362        3.76100695664002        3.33815986442725     
   1.27024756558104        5.68046632998186        4.30525114428762     
   7.77162333748802        5.46438349348842        1.81676286381295     
   7.41732019536606        3.72528791370742        4.14055770890655     
   5.53996547599593        5.74152414187492        3.40775032957017     
   3.37937271052203        2.02375934811463        5.70733209329077     
   3.38547231537881        7.58766878255835        7.38236028470487     
   1.55238939477317        1.84620588161157       0.150759176408950     
   7.88555446618501        1.50735126981149        5.65149791767282     
   7.83069320784043        7.70533449484068       0.121281594697688     
   5.66307630395975        1.62210050050417        7.39114973755822     
   3.88362301442664        5.48234708089813        5.73881769326831     
   3.64803262996181        3.77627304078182        7.81532761205818     
   1.53983237053093        5.50497595708680        7.41659218011074     
   7.10227145263193        6.01810755821159        5.72990058037226     
   7.49046213278000        3.70878776448048        7.34948143249372     
   5.58591596275114        5.97568662540643       0.279841139791957     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.662821899437     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.812454109205030      -0.793359438276690      -0.277687077932780     
  0.575979523096808       0.473251301157583       0.311056720734873     
 -0.118270435151773      -2.381769010309688E-002  0.334365934263489     
 -0.880251086185187       0.470523966809495       4.978469180293518E-002
  0.305352903595317      -0.477026326828678       0.347407574885950     
  0.130099107502853      -0.516063339717443      -0.297122340283365     
 -5.838342330977817E-002  8.417261960941835E-002 -0.835700692208264     
  0.850502518166271       0.938920249896558       0.581956901455849     
 -0.253574199221423      -5.052664335499796E-002  -1.06721348031787     
  0.671712187182679      -0.353315634520975       0.310824749184905     
  0.308337425318650       0.597279735410262      -0.734164224135245     
 -0.341818024110751      -9.591435349294354E-002   1.31798466885779     
 -0.276767707514147      -0.251611935236241      -0.357153204225669     
 -0.492791304321267      -0.793738890895737       0.838937476584968     
 -0.983002614432775       0.605930605573586      -0.423973268589112     
 -8.097786019270829E-002 -0.371310946199878       0.275135393855501     
  0.557364739857232      -0.331925077578633       0.473197387405840     
 -0.176285767159612       8.118251571514490E-002 -1.254300896266716E-002
 -0.256343725164030       0.471179006715255       0.247872607048839     
  0.314032940975573      -0.431297426427117       0.387467860457382     
 -0.124909716030081      -0.155414634184329      -0.537255676956189     
  2.303149768521858E-002 -0.661869122981667      -0.540543216145587     
  0.279337557125601      -0.439968861829587       0.577945331489004     
 -0.463575342019589       0.171636304294483       0.422852389860229     
   1.56603391258837      -0.120236430814180      -0.649208351366606     
  0.405668068371904      -0.401899011341240       1.887699778096278E-002
 -2.224286751803690E-002 -4.433980653480232E-002 -0.326857803741108     
  0.337121257336324       0.255617496161872      -0.195443806985269     
 -0.573685372219034       0.365395945691118       0.127821548729386     
  0.502999570169873       0.651656769159696       0.138899142457320     
  0.114131580250777        1.05398017747127      -0.239179209474841     
  0.269751845000378      -2.539456458209639E-002  0.146373720548168     
 -0.153003549476978       0.106257601633611       0.289429924754790     
 -0.854558852849383      -5.700459600814326E-002 -0.347243192326642     
 -9.421211950798238E-002 -0.193813842233479      -2.721542648895715E-002
  0.310889466799648      -0.154232007708660       0.615833099542799     
 -0.154794370726708       9.022876184254915E-002 -0.493830711274444     
  2.029642048764825E-002  8.422539657675875E-002  2.801137352159545E-002
 -0.304836992009491       0.526382619327928      -0.247357605216580     
 -0.116719511583361      -0.281452499023092      -0.225499391914011     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.4554643111377        13.9681318225640        5.27987606577278     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.121032675383557       -2.03119660172164       -4.27303602581486     
**************************************************
     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
--------------------------------------------------
  1.935883995442205E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00876521320133      -4.080717915756929E-002  1.167952784423039E-002
  3.820140735388734E-002   7.87461675889925       9.706433880574647E-002
 -1.580627587272399E-002 -1.623761076797871E-002   7.77973685373792     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.64977643246507       8.689262686012790E-002   1.82080823110895     
   5.57798455902277        7.71192315286920        1.85993050283347     
   1.59892288719893        3.87603569669878        1.70842702224092     
   1.62992489428941        7.54526337184984        5.78019242209325     
   5.57594832265296        3.94709350621436        1.70658104626687     
   5.49970092782412        7.71220722329884        5.79284814911506     
   1.39359151296330        3.68150810055299        5.78928460711073     
   5.41270924012014        3.62126416608677        5.58811026841840     
   3.52883138758044        1.80354896148989        3.79112956660135     
   7.45381333401824        1.86988669681181        3.66804548970579     
   3.47276785527197        5.66768295937654        3.82543829475711     
   7.48292762856708        5.76644155738609        3.69373258497117     
   3.60076746163290        1.77789945861885        7.64386695616979     
   7.61044731784589        1.79564586893516        7.55451578681430     
   3.60531827906062        5.69801060156231        7.68278862325533     
   7.58074223880842        5.78833226414262        7.60608368223664     
   3.76528054216485        1.48838458207944        1.77333836335464     
   3.48436989953827        7.66268933296078        4.07545457751086     
   1.63970099554040        1.86006243392322        3.38008311717270     
   7.21843099878990        2.21179407755164        1.75199455532543     
   7.49526367480835      -3.249633083102076E-002   3.42076953216333     
   5.45718679485748        1.77014328260210        4.10769405133519     
   3.11731637976634        6.03874865375282        1.76104595289786     
   3.68435716814938        3.76353108190133        3.34036409749915     
   1.25731626780249        5.67133122201779        4.32979641661904     
   7.77191566261331        5.49640204890939        1.80044756654914     
   7.40374511344573        3.69806158392080        4.18001953850973     
   5.52789776712022        5.74847104582881        3.39535494001774     
   3.38961233355916        2.03448303215573        5.69126415093739     
   3.40012814076738        7.57133347692109        7.42384013967683     
   1.51890885951855        1.84239017513042       0.133758677606884     
   7.93531931795285        1.51888001541001        5.64402751635138     
   7.79403107317153        7.77217895202775       0.127566282178557     
   5.68573101798748        1.57387189513134        7.41399646532025     
   3.90382949889781        5.45648824319460        5.72069401418958     
   3.66135487543146        3.80663683831297        7.82313940464944     
   1.55688794698039        5.47006221723549        7.43812451929946     
   7.11068390714232        6.05087238891072        5.75518046076996     
   7.48838089872489        3.70593403599596        7.34837593445089     
   5.59309748749954        5.97607717670711       0.271379103706914     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.476606471311     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.795283412500204      -0.781038399863859      -0.428440265317766     
  0.599501062212353       0.561112459089694       0.254330060474236     
 -4.997674063996949E-002 -3.253415649676105E-003  0.216247007200941     
 -0.846330626625542       0.560388843469362       0.158766117251318     
  0.223997799988136      -0.483268125407149       0.280257536371380     
  3.941721941451782E-002 -0.347597523080843      -0.232765389620490     
 -0.105449165952523      -0.105089145270454      -0.704205538850871     
  0.790503813235112       0.657092914832190       0.582673437332856     
 -4.088461864356603E-003 -0.105783557950719       -1.04801646340460     
  0.667652900984865      -0.670357024287299       0.630856799536629     
  0.330922232184975       0.569937631632158      -0.830374906547142     
 -0.585295645141273      -9.686419006213686E-003   1.31865884319109     
 -0.192051082477444      -0.238129594781420      -0.252987900234339     
 -0.725182586872386      -0.761251785206079       0.669683120198898     
 -0.805695608165976       0.366853840756119      -0.399075180350027     
 -0.192972753408365      -0.289246849286855       0.624378357533799     
  0.378341439204734      -0.181425017849045       0.353703077689728     
 -0.167874207226943      -7.101024864798740E-002  0.157126419849703     
 -0.382867839325387       0.671234455996204       0.337563605414056     
  0.338541008455204      -0.154151600853126       0.127223951771982     
 -3.855517107977900E-002 -0.435344349158338      -0.536330613171045     
  4.423920690461387E-002 -0.442480331157655      -0.404674381465138     
  0.243322890042517      -0.541322990894618       0.968567184999871     
 -0.476739812668351       0.121119202272391       0.329334181606688     
   1.68051532211103      -8.870697699805710E-002 -0.762201348861857     
  0.496795330023020      -0.473322800523522      -7.038850579007662E-002
  4.639488880232034E-002  0.356889149297189      -0.484078783384762     
  0.510453329789191       0.254558444950371      -8.727242357230461E-002
 -0.613941189444251       0.296959363009858       0.126302240747443     
  0.291100593550036       0.868051022568227      -0.300082541549735     
  0.572473831038543        1.11726613903886      -5.476913441113036E-002
  0.133216376285970      -4.097275856516201E-002  0.188906080985033     
  9.128665734629773E-002 -0.536567060178385       0.321999071580306     
 -0.935471395090626       0.224976821898458      -0.513002490778395     
 -0.240996860605551       0.127978095995451       0.287781082935670     
  0.318605763807174      -0.479790967202088       0.615922458637471     
 -0.289440563598153       0.319705666217717      -0.672398111756848     
  0.134838613827929      -3.911136523466569E-002 -0.195765933376626     
 -0.302998022213199       0.492374466107916      -0.252521612352861     
 -0.201487820867292      -0.334293480813171      -0.302012050516069     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.2122354445524        23.6178288741442        6.43330981316375     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.10872401249845       -2.94970802628178       -3.47978587871610     
**************************************************
     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
--------------------------------------------------
  1.935883995442205E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01503879747549      -2.506923157416640E-002  3.360160515917162E-003
  3.819445883669770E-002   7.87335222674466       9.745141794294807E-002
 -1.580728391760377E-002 -1.623864632113499E-002   7.78023300627680     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.64753256411189       8.648664282566358E-002   1.82797067314439     
   5.59036322032786        7.72498429263707        1.84578032313833     
   1.60299368359114        3.87878232812921        1.70450590620704     
   1.63562662421757        7.54940595520707        5.77764992780585     
   5.58247401927045        3.96306242180577        1.70379786717801     
   5.51319979448210        7.71125703038448        5.78313676428243     
   1.40285700395020        3.68481343357078        5.78063358683165     
   5.42381267067300        3.63318366986971        5.58531704112642     
   3.52239315130312        1.80968130298701        3.77468968081008     
   7.45335012521679        1.88959812960943        3.65226266569472     
   3.47224820861481        5.67714447901991        3.81496526565775     
   7.49134310650874        5.78096310758293        3.68789124628965     
   3.60504578018657        1.78521990161738        7.64491568854661     
   7.61969452761260        1.80404253927914        7.56048291767063     
   3.60249496402378        5.71287011621520        7.67541480780830     
   7.59052246301358        5.80477104374739        7.59224262068835     
   3.78866511030311        1.48463308611084        1.79833716437899     
   3.45006043180124        7.67609642672610        4.05746712067445     
   1.65185152049707        1.85701284336941        3.36342533579954     
   7.21955908536146        2.20519152989816        1.77466394775469     
   7.49116764193104       9.669943239085748E-003   3.40959291201814     
   5.44755387538161        1.73895340261157        4.09367054720816     
   3.12352083382240        6.04045294350116        1.72919025649752     
   3.67757985653040        3.76794847313654        3.35233327936208     
   1.27195452106397        5.66102083618069        4.34229079661816     
   7.78191953119251        5.52176320718459        1.78532697020582     
   7.39342064986179        3.67559874589394        4.20903214033938     
   5.52540822215796        5.76275836033057        3.38332093405142     
   3.39121043721375        2.05145199674907        5.67803195261839     
   3.42219742287100        7.56613778293683        7.45534090352786     
   1.49372561417456        1.85406363863387       0.114025500612542     
   7.98447409302849        1.52930271098785        5.63595977378582     
   7.75956434305780        7.83547141713120       0.137652256350251     
   5.69554882411310        1.52732647427771        7.42789408536482     
   3.91859324633745        5.43453509917863        5.70630838711789     
   3.69810262259521        3.84603043536036       5.971322757882486E-002
   1.56796863100408        5.44000401868575        7.44909714096554     
   7.11730333142212        6.08680384321548        5.77544697739692     
   7.48157657152616        3.70975931341259        7.34234244727134     
   5.59787195386945        5.97272065046321       0.257520907900258     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.288823968483     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.760567419052769      -0.729702443149089      -0.532999030434078     
  0.637778131198930       0.593313243845393       0.198135997808260     
 -6.013057244890407E-003  3.442363250848261E-002  0.127613886828322     
 -0.795848274357779       0.632624911288195       0.191684993917958     
  0.174839498743706      -0.480026260654798       0.230394696077246     
 -0.109788124487391      -0.156420013509479      -0.185344202250333     
 -0.139134838274848      -0.294615017617031      -0.578758648468054     
  0.662434451173101       0.390362576767454       0.582498020410517     
  0.251583994863918      -0.142550884818639      -0.866338640172766     
  0.662701105781239      -0.995314351648311       0.951295693861884     
  0.350040502310696       0.512612848561380      -0.799435424080620     
 -0.583672101238615       3.291766100289966E-002   1.21882675016081     
 -0.108460630233048      -0.201025705299949      -0.173214747200053     
 -0.964666612906224      -0.488852682026449       0.409696149621480     
 -0.563592144586247       6.214776697819531E-002 -0.357303381397107     
 -0.285749672051049      -0.287039073869604       0.970114738039158     
  0.131523459703873      -2.202717747036989E-002  0.175751923983032     
 -0.162586607723170      -0.196010602733666       0.276441131121537     
 -0.483713353918882       0.781145314256578       0.339614075501632     
  0.299029436511610       0.140095118749956      -0.215406360897040     
  0.118236568951510      -0.770367001895410      -0.496678885990008     
  6.288172010676488E-002 -0.176251241951289      -0.259594426467765     
  0.170513568452753      -0.545687126597178        1.24203775381884     
 -0.418067973943786       7.489605371126205E-002  0.209357099303521     
   1.49723704517645      -1.569756470426597E-002 -0.849203654471344     
  0.520059837933494      -0.485936298161212      -2.405020033353741E-002
  9.673319548544279E-002  0.861897591357493      -0.590432916625653     
  0.524248563339700       0.201321299536513       1.758816263317878E-002
 -0.611203892546590       0.214831169070766       4.068688066362832E-002
  4.224895742704111E-002   1.06350099792293      -0.611747612908827     
   1.00501704850120        1.04159612248828       0.197596133421476     
 -3.328986177129899E-002 -7.706098911328450E-002  0.183224602330565     
  0.390478305020403       -1.24983799024884       0.393588087703275     
 -0.977853113506639       0.544335142648360      -0.603362989193038     
 -0.344086151582341       0.407151758173910       0.479278003994103     
  0.290259409813464      -0.707452934375243       0.575684799848543     
 -0.345169724542811       0.518842969309792      -0.776682301707428     
  0.345375720005612      -0.190451684028849      -0.535330340066519     
 -0.332109382439744       0.422925439013946      -0.225472823371934     
 -0.228418622297570      -0.342311530214147      -0.322085059888744     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.3528501598612        31.6349399269522        7.53105946168470     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.22416564920987       -4.26417748836142       -2.02067139163756     
**************************************************
     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
--------------------------------------------------
  1.935883995442205E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02075008184583      -1.082756499434200E-002 -5.600599534566854E-003
  3.819009249247068E-002   7.87251364198757       9.758858960053612E-002
 -1.580763593935523E-002 -1.623900794915546E-002   7.78040626888577     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.64479952351367       8.498322913931651E-002   1.83450846985042     
   5.60382226089707        7.73849731535537        1.83102134025680     
   1.60731578815249        3.88126325729865        1.70147459643423     
   1.63870363816527        7.55446981241125        5.77445294387167     
   5.58893347042973        3.97748522857889        1.70081050487094     
   5.52618213032480        7.70983463519376        5.77269153572196     
   1.41178026261061        3.68744817700448        5.77044790546699     
   5.43596172266236        3.64612411903897        5.58191393181760     
   3.51487323308403        1.81553420042180        3.75347491228554     
   7.45623843664861        1.90406938154943        3.63758576082772     
   3.47286282593594        5.68789140937266        3.80011388645669     
   7.49847067344604        5.79416885464737        3.68796410701071     
   3.60905862021407        1.79094246130734        7.64371637061119     
   7.62380865457859        1.81024038358300        7.56907977559387     
   3.59744104208192        5.72773324486285        7.66471901397337     
   7.59718362176199        5.81778007978283        7.58051812347411     
   3.81496437108775        1.47923028757981        1.82486063002095     
   3.41719111744000        7.68576689996446        4.04255317193838     
   1.65501100090523        1.86511738761383        3.35005316856412     
   7.22150206986368        2.20007303445071        1.79804460552464     
   7.48857284009785       3.841590839610694E-002   3.39169208169839     
   5.43876747931414        1.70228414739929        4.07419782543334     
   3.13105437462367        6.03267985523953        1.71597158481809     
   3.66397198159953        3.77191274312927        3.37073040211372     
   1.31073091769292        5.65013467224118        4.33955405767394     
   7.79979293393717        5.53899800255460        1.77113924540405     
   7.38572023783070        3.66401974673116        4.22638565249303     
   5.53506109154365        5.78071902239724        3.36910802944617     
   3.38684428899787        2.06889512708439        5.66983447439867     
   3.45013123425059        7.57575866897710        7.47760662079766     
   1.48114444166896        1.88141498960716       9.483738790899567E-002
  9.462101972143188E-003   1.54605873559112        5.63283366263718     
   7.68934226136158       6.168138680931978E-003  5.185123673510386E-002
   5.69341354694058        1.48587375293681        7.43094523611690     
   3.92680430765404        5.41778596855788        5.69820576514872     
   3.71853226570908        3.85597500708326       8.481338233617879E-002
   1.57449240582675        5.41691096243249        7.45036852199906     
   7.12684780225528        6.11971059874389        5.78533211496735     
   7.47159260128745        3.71693970291894        7.33154428355325     
   5.60124288563836        5.96530747433342       0.238997574601992     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.194726232010     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.716410845605582      -0.676311258854018      -0.576414472248144     
  0.670719924230416       0.567118648408660       0.171190608790802     
  2.319371109065146E-002  8.041426564168239E-002  8.891606484994824E-002
 -0.719718674684063       0.669036423271983       0.171264047326969     
  0.141339298936691      -0.457768897256520       0.200957921112939     
 -0.300041309777663       4.341595517678063E-002 -0.174059581428430     
 -0.138635036002827      -0.474630353240741      -0.491785965069168     
  0.501203390858870       0.128740112229621       0.577989097287535     
  0.504122661612515      -0.151835639464201      -0.533641530962230     
  0.660793896261985       -1.23446108480691        1.30218087822994     
  0.355492785708898       0.427423402209992      -0.684659764441688     
 -0.365030947695549       4.501606263809486E-002   1.04647318199925     
 -5.338662141020392E-002 -0.141790794729472      -0.100377850372445     
  -1.09260249687919      -0.101783399369744       0.123931279774589     
 -0.324503962018432      -0.277746100437411      -0.220995189848883     
 -0.315686033856851      -0.355877362508604        1.23718861494014     
 -0.137018851199948       0.129888476001665      -0.104078394451935     
 -0.167928039680727      -0.272656989569962       0.344710551006775     
 -0.548440027030653       0.781334791400358       0.272211450408789     
  0.214207671584421       0.383191284747351      -0.652441161648542     
  0.305094571049232       -1.02562310754902      -0.435968803472127     
  9.419574012614877E-002  0.105406155418023      -9.923658337858357E-002
  9.550423917396374E-002 -0.455351359498854        1.30896931737772     
 -0.287342056288040       5.472211282628338E-002  0.101904498521104     
   1.10147018585159       8.498384134375586E-002 -0.892224181011991     
  0.478270851776430      -0.467404023754161       4.174766556456173E-002
  0.119997068216310        1.20665014336961      -0.644923879381357     
  0.376438623299719       0.115457002053204       0.132962845638403     
 -0.564361433740157       0.135694651830273      -7.788240673503678E-002
 -0.203831959628497        1.09790674703433      -0.759917865597192     
   1.23367744560934       0.831675761979457       0.451333223451163     
 -0.216352536697155      -0.107644700971673       0.136007581353535     
  0.709149987228500       -1.79004211073801       0.464240624598689     
 -0.935240952278064       0.852883021465090      -0.615176941793346     
 -0.391048574900284       0.615160933308334       0.511340141638673     
  0.248113358754368      -0.762680632355669       0.464867124552703     
 -0.356030268722789       0.704633633409073      -0.805639091906497     
  0.576183676171307      -0.341181109989619      -0.808500812474006     
 -0.385968082185217       0.346774862925864      -0.178066158526850     
 -0.214540874345258      -0.313864026197763      -0.299920851358536     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.6715526001621        36.0891549654268        8.78106967195349     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.0116225429886       -5.55514246320897      -0.421131034555091     
**************************************************
     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
--------------------------------------------------
  1.935883995442205E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02590641581316       2.131870454482828E-003 -1.420908960764307E-002
  3.819284172213336E-002   7.87306333989344       9.755453985590724E-002
 -1.580863480897036E-002 -1.624003407677149E-002   7.78089790542469     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.64036527725762       8.121611287710145E-002   1.83933304099531     
   5.61886224062836        7.75366925632096        1.81703385642899     
   1.61165472804924        3.88420630548641        1.69854346270153     
   1.63929341980574        7.56065459758027        5.77173532122833     
   5.59630489788050        3.99125004612668        1.69801155388160     
   5.53882604317787        7.70884182348831        5.76227446034029     
   1.42068673404770        3.68899216639225        5.75953864843494     
   5.44952538674771        3.65935238545971        5.57956361370149     
   3.50798282386060        1.81921970818431        3.73055754924975     
   7.46302016922824        1.91171506571437        3.62859071423414     
   3.47665654059947        5.70153625603294        3.78359456419607     
   7.50412527705704        5.80859405486784        3.69367620733068     
   3.61291319041001        1.79648177201431        7.64289445676460     
   7.62330119765486        1.81595184902471        7.57929135595356     
   3.59108128884545        5.74234638230483        7.65210789205860     
   7.60173834079119        5.82889016534614        7.57478657985170     
   3.83989086107377        1.47687171927977        1.84736645564908     
   3.38433399222926        7.69342192729415        4.03334082554194     
   1.65179408707832        1.88515353922711        3.33845059495630     
   7.22274640442892        2.20084539141529        1.81823855610638     
   7.48991252601842       5.090887121232924E-002   3.36683893635433     
   5.43228335215897        1.66779735518790        4.05834813784739     
   3.14075478345903        6.01982222279484        1.72643856472382     
   3.64743015901790        3.77541915623177        3.39083610219376     
   1.36662268303358        5.64264637816601        4.32392581106808     
   7.82218760585797        5.54759620127046        1.75609680884038     
   7.37971596400947        3.66876860952821        4.23138318830293     
   5.55433543463680        5.80126240718821        3.35772422641783     
   3.37557283722868        2.08832740701967        5.66478228572179     
   3.47956054269197        7.60270098260218        7.48998357846904     
   1.48665114508798        1.91757154190326       8.222716223133690E-002
  4.592334625906609E-002   1.53357608358090        5.63338865090756     
   7.66488143227447       2.290835584697981E-002  6.871495668249523E-002
   5.67912337390948        1.45386987477950        7.42710622014642     
   3.92957021467082        5.40693832190922        5.69591953807147     
   3.74125681388261        3.85493317190946       0.114325870783666     
   1.57554497471894        5.40609637415970        7.44248890830180     
   7.14065726361041        6.14837524701016        5.78274325044696     
   7.45580512422871        3.72794880818699        7.31829927341190     
   5.59958049009484        5.95589333098222       0.218207623825165     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.290920227686     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.652603777609465      -0.629673320319857      -0.570591754482494     
  0.665315570831036       0.475301512218743       0.139117221481668     
  6.253034397906507E-002  0.122561239712637       0.112781270826481     
 -0.622539738156626       0.645578547192124       0.151747854548429     
  0.119269144509532      -0.422420826632183       0.208266767126176     
 -0.514163822729046       0.198822524448571      -0.158424852431339     
 -0.131889262300930      -0.582412013136489      -0.455598491460570     
  0.326286816697766      -7.028992435561586E-002  0.577843486258093     
  0.682484138291215      -8.146549534907520E-002 -0.108506489646669     
  0.663639185542608       -1.28264311322928        1.58827356611138     
  0.340149716420161       0.282977434269733      -0.520838178897585     
 -2.071361371224088E-002 -1.044877126889467E-003  0.821220548376789     
 -4.374911878652690E-002 -7.334557508332196E-002 -7.690761887140227E-002
  -1.02967116513573       0.169096051929942      -8.066362857481503E-002
 -0.117248900671390      -0.506601034267860       1.325908915104094E-002
 -0.346102334033000      -0.436972714381469        1.30753341720143     
 -0.360001533173045       0.223406197173995      -0.344738153107813     
 -0.133772684706309      -0.284267534023705       0.356784570863398     
 -0.574331053145752       0.670187074267076       0.175833877634474     
  0.125505867269129       0.522391238850716       -1.00648833189341     
  0.485715856987532       -1.10103188178454      -0.338105097252551     
  0.145420671549024       0.324588253125799       1.946707089938214E-002
  2.613472375150994E-002 -0.296324014524753        1.11907748698650     
 -0.110511119681438       7.559506100258025E-002  8.799537215084020E-003
  0.577269923424513       0.168310142280709      -0.877530726764244     
  0.382539738187616      -0.423476636607742       0.119065010997541     
  0.150227041690973        1.24916129659383      -0.674095516671513     
  0.142165650480833       4.390352754555539E-002  0.233944891596645     
 -0.476273142989567       5.566155586936607E-002 -0.220129474648876     
 -0.431866704044457       0.841145295793633      -0.760118092878523     
   1.15426882049320       0.567706556337716       0.625798242970893     
 -0.415953845856848      -9.709727969970364E-002  1.672558467007274E-002
  0.961576958953624       -1.91387178511641       0.462404650958753     
 -0.769058396083445        1.08844921274818      -0.578062665483969     
 -0.395878149021454       0.762467619881059       0.393530464139311     
  0.156106976491659      -0.654765979245313       0.293403875724859     
 -0.317420878634534       0.833581674479699      -0.757765405267032     
  0.798117186653600      -0.468848880027646      -0.855437982853599     
 -0.408105740992644       0.245662454523105      -0.128674167154777     
 -0.124430440170758      -0.233787866427277      -0.248308912995838     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.3110980120051        34.1200759009315        8.66660374823684     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.8389898708281       -6.45800023903056       0.527366984479583     
**************************************************
     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
--------------------------------------------------
  1.922460846646594E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01011987635783       0.123939484636189       0.114170581589141     
  3.912282319567854E-002   8.03692808103874       3.277429747456171E-002
 -1.568010727761729E-002 -1.610799917679299E-002   7.71763756617181     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.231909955509386        7.79209110058025        1.53412835094107     
   4.44413158577551        7.64743884948360        1.44129547216625     
  0.387425161456739        3.69356460895648        1.50154418854905     
  5.447904540329977E-002   7.47704352640541        5.35284079694932     
   4.45889724461932        3.82729908311875        1.47621435680676     
   3.94799602252723        7.49939294896751        5.29252398063074     
   7.86387075636069        3.51096463557359        5.40991605512178     
   3.96872662880934        3.30795014663230        5.42898328271485     
   2.14540553373305        1.62353667746029        3.36951122976440     
   6.04763610556105        1.58872449890050        3.48963955451823     
   2.25054469536442        5.56016671290184        3.41176112916844     
   6.35831286486830        5.74470882134883        3.53456893729065     
   2.07043911457606        1.48194508106143        7.29841971875862     
   6.16304567004827        1.68664029340618        7.31719122974471     
   2.13213662399019        5.49692447525084        7.31862800160863     
   6.16831824774311        5.76600071266202        7.34871793654083     
   2.33997958168564        1.15365607345966        1.46273848937035     
   1.81157607566663        7.48141530564855        3.63021882023526     
  0.274776404332388        1.95453854844873        3.10322079232870     
   5.83858354245851        1.82438957177752        1.48641546552261     
   6.48758487035198        7.79052091880857        3.19144672386407     
   4.01514976183830        1.21884510016039        3.56399493246565     
   1.92878153323150        5.88231694938738        1.60945424759217     
   2.57480291143216        3.59495030600228        3.16930520166308     
  0.188015558765460        5.21908547768059        3.77279057045059     
   6.56912952651451        5.27553076323951        1.48615312789223     
   5.79669799588279        3.48102192759744        3.76905358265676     
   4.39728788907191        5.97162840287692        3.23762621003403     
   1.81097691615453        1.78250332347589        5.34786328870449     
   2.02868632671949        7.40078369266987        6.92212298455056     
  0.140869419871823        1.66727689093125        7.58202417717450     
   6.51662435843208        1.38668765948776        5.27963111718172     
   6.41665852196525        7.73195822484997        7.71821182980266     
   4.18508830785718        1.36085491279437        7.06437349840792     
   2.82418588439149        5.26024438873658        5.30085718982777     
   2.48859487293370        3.53568520840377        7.58290862472529     
  0.172674350144377        5.07564422158241        6.89447451318529     
   5.83109447324509        6.02606319511502        5.49055072925478     
   5.95904555363879        3.54490193158609        6.97420643972000     
   4.34437561773256        5.90073337285034        7.74288775015109     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.201296284176     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.17982211572750       6.848128287761746E-002 -8.958409542844405E-002
  -1.13965486206798        1.72026621858931        1.16784651757375     
  0.484750071651205      -0.182331560471691      -0.392693754509347     
  0.599728984357854      -0.347559030409687       2.991496754473708E-002
 -0.469763898620856      -0.287638072838209       0.709051973700255     
 -6.106733478997626E-002 -0.440966780962615       0.197220772056196     
  0.521483953397545      -0.255064351607627      -0.197475290528830     
  0.243153623915425       0.114333256925689      -0.443222420658210     
 -2.563650777094165E-002 -0.637822771647153      -0.257740139635371     
 -4.810372651708519E-003   1.02459048741494       -1.34098827501198     
  0.523242727896270      -6.924202154759714E-002  0.791116227826592     
  -2.02102922789895      -0.631120516016157      -0.176964624603171     
  0.962743952591391       0.120265117270506      -6.282519516704220E-002
 -0.433899119290179       -1.19769953499330       0.227075013876309     
  0.577393168916353      -0.129419182636294      -0.524491126079165     
   1.35731130337021       -1.31589694197940      -0.402137247575597     
 -0.183567980186443      -8.464142481472027E-002 -7.347050735103776E-002
 -4.090577919042106E-003  0.277473161653267       0.990079334333633     
 -0.439380886100459      -0.355595112817002      -0.217888432985535     
  0.115951758404310       0.461903154325813       0.639216162690977     
  0.332753680985986      -0.640142716676553       0.239985924701935     
  0.444837358217872       2.896384009958002E-002  0.796324487314641     
 -0.440193950975816      -0.539318210462123       -1.14211682668130     
 -0.145668698586391       0.257382756854144      -0.446426285318561     
 -5.306101493675922E-002  0.170374684833887      -0.193438933180879     
 -0.262806400289177       0.377834766064884       0.648232278897387     
  0.244910826899296       0.277628615147045      -0.157934313379261     
 -0.171356800088350      -4.888296601067190E-002 -0.794020287451909     
  0.312202191372536       4.573237507821258E-003 -5.995032557000273E-003
 -0.659033084917051       0.238538469071620      -8.676134552493409E-002
 -0.313932378735995       0.324134355228004      -0.261770548077181     
 -5.075943917212526E-002 -0.334513207047048        1.70648053252325     
  0.717491175606692       0.384370096861209      -0.486431362140168     
 -0.129209354911564      -0.273726984365458      -0.560099079452392     
  -1.07632402838854       0.812428032554392       0.243858977547384     
 -0.102579517600940       0.833566824650979       0.315460412664297     
 -0.269480666048818        1.18487181824921       0.334815359634127     
   1.11277646760430       0.275671127823868      -0.287697631271649     
 -0.489191493766950      -0.204706700790180       0.127826923235829     
 -0.763748545699830      -0.996914598194912      -0.570318276654309     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.87883890567433       -3.43054446916370        23.4298319083118     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.71759061438517        2.05305643663175       -13.4460956674096     
**************************************************
     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
--------------------------------------------------
  1.922460846646594E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92803207309147      -1.244200272920555E-002 -8.512047279051596E-002
  3.809104897837368E-002   7.80324324747406      -2.050303032082598E-002
 -1.625261602766419E-002 -1.669613102532260E-002   7.99942231154552     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.292091221173595        7.73157322173680        1.37829939026252     
   4.43336497869810        7.44513228851042        1.25963497546113     
  0.333395963129174        3.71200803167899        1.33495678460893     
  0.237606337473376        7.22672390662605        5.36924726861509     
   4.34769117210955        3.67816976540219        1.27049525843287     
   3.87708663056595        7.37818783270245        5.37914668335312     
  8.631992465422683E-002   3.46605688458572        5.26914115595660     
   3.99967545032505        3.55550571609597        5.33626270349950     
   2.16770364642034        1.70074617516741        3.32024606250585     
   6.04129773693450        1.56149792788841        3.31335248396632     
   2.22984594141113        5.44877534011898        3.28115362479089     
   6.13675491391032        5.50816053948643        3.42646688806781     
   2.19942099542694        1.61040416938064        7.40465936585479     
   6.19670558383444        1.60193813763958        7.24260137806113     
   2.10678801890272        5.50326001339967        7.34985739074689     
   6.05785046798656        5.56597749632271        7.27188990986147     
   2.48924700237031        1.28396062755342        1.27896451118785     
   1.89865189670675        7.35090322198699        3.71197151186629     
  7.762545886396952E-002   1.84092700748900        3.07240293665226     
   5.87916136559059        1.89389799555136        1.08352035631475     
   6.25993756822197        7.32219061206854        2.71341934269284     
   4.18735415293053        1.43630572513564        3.70186982778386     
   1.81148671228278        5.73928541249893        1.32383342660379     
   2.35078691473604        3.62501043992476        2.97316211920418     
  7.637370280522725E-002   5.24730940214226        3.51877745465372     
   6.29743017693475        4.98725019496673        1.10911671839305     
   5.78731389557729        3.57035265026225        3.72391260078739     
   4.29382490538145        5.75018543463060        3.02339091710693     
   1.97573162183632        1.92177733396832        5.37766019678692     
   1.93249249208252        7.40635988691322        7.01337459783403     
  0.200616290563911        1.80607139401749        7.73819792894353     
   6.62945413887016        1.25831391283239        5.43620349541866     
   6.39527627733405        7.53360717856326        7.70655649074580     
   4.12368961379111        1.43230476835225        6.78956304011532     
   2.35952228135436        5.22644584164130        5.35530998159802     
   2.46139153189397        3.62996864582264        7.67040844927545     
  9.340639407443206E-002   5.28511812908211        7.03352162317371     
   5.93520306057735        5.99845361138357        5.38555893451322     
   5.94517032598882        3.47884633360744        6.81651234662805     
   4.19626638176669        5.77739787305336        7.51921779527971     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.655124091660     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.154905604630407      -0.512499178484340       6.648276880285288E-002
 -0.545096976312162       0.665737978854315       0.246435807422952     
 -0.337014004994063      -3.890021545458220E-002 -0.258119901432745     
 -0.929019833431440       0.398644273445111       4.146439737872936E-002
 -0.330096336543262      -0.221628130938168       0.148206754434898     
  0.646698725360875       0.482516501439240      -0.722627243906353     
 -0.576959061878171      -0.409942364221861       0.489166489702935     
  0.587570387887375       -1.35748300616305       0.234655058271382     
  0.155767389922913       -1.18695922737620       0.353845282855149     
  0.644818841237263       0.246649346468066       0.400082117415353     
 -0.568962712210318        1.54165566866362      -2.782036383689755E-002
 -0.438831132559231      -0.295410812833408      -0.893662321193426     
 -7.448219816355413E-002  0.361171158446270       -1.04276624200622     
 -0.418431841479555       0.131268772810111      -0.416111905280693     
  4.259906157582630E-003 -0.225604297829618       0.382613028295087     
   1.73872077729810      -0.791531986861920      -0.612426717575351     
  4.331297091351392E-002 -2.860957022822309E-002  0.587537141963427     
  0.548043708111183       0.450694601947395      -0.564984037130914     
  0.402925841910122       0.112789542924592      -0.173704966340137     
 -0.604677230787976       0.115535164430763        1.09253870100170     
  0.926623034532301        1.36609802745741       0.625389908699807     
 -0.483967343740302      -0.350478793499660      -0.368142441089587     
  0.185988741123688       0.398244935763476      -0.216815080212200     
  0.353618883687801      -0.523641334812500       3.896893377896428E-002
  0.425149532370696      -0.264562290791857       0.607049867399724     
 -9.766900597672688E-002  0.492642401151815       6.953066449139800E-002
  0.547695525243971      -0.180316238093536      -0.362985426164936     
  -1.29842773975163      -0.335659865939955       9.234179105963224E-002
 -0.452195502713117       0.214424843581876      -9.580166046981337E-002
  0.236352278079928      -1.031053394544277E-002  0.258126229554893     
  0.410855246742564       0.252252721472483      -3.471153429395041E-002
  5.241763971551110E-002  0.130100442849307      -0.818196515661875     
 -0.136364026416527      -0.347092698402017      -7.537716388828003E-002
  0.498526381414775      -9.190550356960649E-002   1.03314535454266     
 -0.135146109166467       0.150270434578920      -0.121847726911377     
 -0.199303624332855      -0.108797208904843       2.725458039988523E-002
  0.246382509911338      -0.138546618792418       2.346217285642058E-002
 -0.411203653691406      -6.034626676553679E-002  5.074289229261995E-002
 -0.183938824528029       4.929154381055890E-002 -3.722129611453799E-002
 -0.585200217148799      -0.161181448957916       1.700510401629935E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.1075144751175        8.19327844357612       -5.05936549643662     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.69376659266130        10.1692530484702        11.5505165987408     
**************************************************
     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
--------------------------------------------------
  1.922460846646594E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92836247867976      -2.925878373661992E-002 -7.928493549089842E-002
  3.811405493756975E-002   7.80490946496336      -2.786436110685399E-002
 -1.624858978059953E-002 -1.669199490664706E-002   7.99744062129916     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.292273673273155        7.73695254815084        1.36851921915873     
   4.43415857103587        7.43775670861950        1.25517233020708     
  0.337935179533941        3.71957716058305        1.32987750765964     
  0.230258067614502        7.22360559655965        5.36342497750939     
   4.35086242796058        3.66976181726175        1.26946928712265     
   3.87410324122985        7.37312694773277        5.36426247623440     
  8.591174891845298E-002   3.47059642546500        5.27251778165501     
   3.99486102802225        3.55629926856029        5.33479029538187     
   2.20691437351049        1.70360384920529        3.32199791093182     
   6.03002363124187        1.56337353870292        3.31874755279972     
   2.23592011433770        5.46322404386598        3.27430648403893     
   6.12939317513519        5.49533405805114        3.41225802043021     
   2.17466633682617        1.61255127484142        7.39781415361359     
   6.20170079552950        1.59846140629309        7.25432318975269     
   2.13126236160716        5.48203845460510        7.34831732523575     
   6.08124084439092        5.56855587505528        7.27158373293438     
   2.46258544045790        1.31164269643729        1.25526177020628     
   1.91002323464628        7.35240690157789        3.68013750118499     
  7.149598464439338E-002   1.87816497940503        3.05020990347794     
   5.86008300096048        1.85408394903739        1.08670579394315     
   6.27867544630964        7.29054117100869        2.69330625135445     
   4.19628670915155        1.43518035248510        3.72116255726963     
   1.82628834859196        5.74475593820618        1.30394868271006     
   2.36022959863194        3.60024633433686        2.95969718516832     
  0.106837410323445        5.25144375208360        3.48953959143605     
   6.28293245499918        5.00157122554488        1.08754817064578     
   5.78678005024898        3.55133346156322        3.72154910327040     
   4.26919810430481        5.72792181670311        3.03989565226880     
   1.94552229211338        1.89831388466854        5.38334928987294     
   1.93331957497876        7.35761549831763        7.03814914985221     
  0.185489970586832        1.80857092247709        7.72995242826282     
   6.63826643035631        1.23706156213485        5.43750932900169     
   6.42236199805391        7.50319077353197        7.72645320244043     
   4.13274090514483        1.42065785551730        6.81590833089264     
   2.36474909439265        5.19523711134656        5.35519718837222     
   2.49195633916609        3.60688430594009        7.66318655884279     
  8.377905482094512E-002   5.29308910593738        7.05037856328229     
   5.93362632781897        5.97204068858644        5.37078122771711     
   5.95869495667322        3.46344913147036        6.81987757096048     
   4.22248308998723        5.77685853294837        7.47726646684859     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.665913924582     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.311714365357922      -0.500251850250151       0.181129282101447     
 -0.529335715989250       0.613038033073835       5.026684363769627E-002
 -0.332232700737923      -8.291248225770606E-003 -0.126953040805926     
 -0.752748163243517       0.435227456182318       4.219637582756362E-002
 -0.357894238115836      -0.272683614757075       7.508249763914256E-002
  0.703210152258763       0.491280781165504      -0.433916955384672     
 -0.599463958893247      -0.431658486135153       0.308951721019982     
  0.783619944596376       -1.42813513737599       0.345291796707003     
 -0.374153970504218       -1.24600993801856       0.184280165742747     
   1.14080458475671       0.181781633137618       0.317250740626691     
 -0.640418492824794       0.912058311624463      -0.200974585815867     
 -8.970453786493997E-002 -0.369317420364579      -0.813971033266196     
  0.202380041226345       0.136767127060297       -1.07532528342764     
 -0.562096224598248      -0.158593212911448      -0.643826634864417     
 -0.103238828104837      -0.164197782008565       0.412486723931022     
   1.52188781265936      -0.857409851258063      -0.763802940422124     
  0.249146580276461      -0.193465088635765       0.857005645229094     
  0.506483434948675       0.565580670318530      -0.327125216967959     
  0.369154647555433      -1.947787262354452E-002 -8.845623551697361E-002
 -0.620857264476644       0.258727337213287        1.19151842558558     
  0.636792367131679        1.45689731918099       0.722803694975223     
 -0.669251648897086      -0.450025949021090      -0.374727946630453     
  0.273407265684119       0.239114332715650      -0.279994797240363     
  0.401176604779163       3.678590367121899E-002  0.114402547188739     
  8.438385052658530E-002 -0.276133573263053       0.665243594041848     
 -4.783425075660316E-002  0.242844233937374       0.351606898204255     
  0.534135045621032      -1.634100924043227E-002 -0.388218206554649     
  -1.05233084839963      -0.184505860538189       8.677512407425461E-003
 -0.273786797440541       0.204998153016724      -4.900560359003532E-002
  0.191826098860358       0.262491641041474      -6.206982055085276E-002
  0.475459428199438       0.321586091821655      -1.758220990700073E-002
  6.425997712676719E-004  0.128553974186256      -0.727836197313823     
 -0.316414267714302      -0.109021528473808      -0.345636603833639     
  0.401502041320340      -0.207871579781920       0.802738910993300     
 -0.315206147922673       0.359593721880275       9.442005778242914E-003
 -0.322682390649223       0.302441149729801      -2.467208587309318E-002
  0.344587358956133      -0.247274914051349      -0.153346859867977     
 -0.292612107823215       3.414135677436566E-002  0.147635323272178     
 -0.221778603114169       7.186448173563148E-002 -5.238214861803969E-002
 -0.662323144895937      -0.102282528200827       0.192658279291565     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.9719851533061        5.36977844391361       -4.28111550936674     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.72202013219854        9.90685378300014        11.3819974620912     
**************************************************
     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
--------------------------------------------------
  1.922460846646594E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92967594048924      -4.410210045742741E-002 -7.302612787019271E-002
  3.813849801750951E-002   7.80649883850289      -3.612194714363333E-002
 -1.624438996547832E-002 -1.668768048344156E-002   7.99537350208771     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.294530428020130        7.74207952886384        1.35765402869995     
   4.43450274642118        7.43223629717013        1.25083034905693     
  0.342894001287009        3.72697156197309        1.32302283374090     
  0.222280402617070        7.22198154842110        5.35696904409049     
   4.35451081072988        3.66229945603180        1.26902920699185     
   3.87209460420037        7.37005996593397        5.34848659436973     
  8.448344586334255E-002   3.47479241880843        5.27579553525367     
   3.99185875296232        3.55675624444833        5.33448873439243     
   2.24525835451978        1.70060419092265        3.32404965955431     
   6.02443044245303        1.56930531666254        3.32524384020233     
   2.23957087003477        5.48026433782552        3.26766960451724     
   6.12214964820038        5.48276644920455        3.39492101493212     
   2.14998651601935        1.61604885473009        7.38733759867559     
   6.20447851584341        1.59536285109706        7.26417651790078     
   2.15630401168755        5.46018983251217        7.34835812776252     
   6.11169184470350        5.57068281772955        7.26789480826346     
   2.44119312738562        1.33609374559223        1.24346216943463     
   1.93046255683368        7.36035605723728        3.64388902730408     
  6.980564191546514E-002   1.91265423962042        3.02664419960382     
   5.83455519398506        1.82328865142668        1.10317183891276     
   6.30549237298179        7.28154265825143        2.68963825679990     
   4.19679340618445        1.42673769086278        3.73334657546088     
   1.84778921418721        5.75428731290765        1.28518777414587     
   2.37444671205128        3.57660381038321        2.94759038755303     
  0.141102287075117        5.24825655524416        3.46848872991766     
   6.27056929621378        5.02135350717503        1.07111619040951     
   5.79758339211232        3.53921405155787        3.71279924812213     
   4.23137821162243        5.70805568232941        3.05509918589168     
   1.90942109227139        1.87914108790565        5.38755955371807     
   1.93749408633729        7.31808914809429        7.06005289870194     
  0.178659982896566        1.81372169444908        7.71774464690733     
   6.64949152875120        1.21951025969373        5.43494726006483     
   6.44427449359689        7.47486180717762        7.73965356569035     
   4.14796426111214        1.40665688383101        6.85533817840345     
   2.36413229957798        5.17086238378189        5.35141276591239     
   2.52010702063999        3.58490013833976        7.65592925849904     
  8.058695046486296E-002   5.29713942888464        7.06496543881845     
   5.92945698436808        5.94588303016109        5.35348023316462     
   5.96988382477744        3.45464211871930        6.82076428772489     
   4.23993201720388        5.77719312129117        7.43659046019457     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.670954755384     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.483237836164903      -0.468242995664962       0.295046092794208     
 -0.504772116610763       0.563778244876264      -0.110102948016103     
 -0.264724131941301      -3.286876390829475E-003  3.605395243605786E-002
 -0.544838167489138       0.449943662237576       1.063076584469883E-002
 -0.434764894024900      -0.309962967838288       4.433972952125408E-003
  0.736625834078182       0.449705114246402      -0.144168789936522     
 -0.583236287323022      -0.445151965784411       0.125072415068709     
  0.918589992680234       -1.42436196916794       0.402112070573299     
 -0.864358849303644       -1.22557455328295      -9.956267208150158E-003
   1.49116285114718       6.090778788235900E-002  0.198590028157503     
 -0.732777587205947       0.313079310894859      -0.350547258913759     
  0.170178065132251      -0.318828075241814      -0.735218845663672     
  0.485257935591514      -8.478811506237199E-002 -0.933314649602137     
 -0.709804679125288      -0.359562030575188      -0.721487234124384     
 -0.163901985170965      -2.197539595549387E-002  0.378499977249184     
   1.02493311257094      -0.908457745986846      -0.868447151037033     
  0.362155817715017      -0.329058054588886       0.935831412023360     
  0.374820607120850       0.671396741410725      -6.582015379357486E-002
  0.315821262479536      -0.133223699020449      -1.007739705102950E-002
 -0.501993316911328       0.317163597039029        1.07500816633292     
  0.297637971848379        1.33282108109183       0.785338276837768     
 -0.652918278101395      -0.457290367416462      -0.308872255362782     
  0.287339622946809       5.531984187376322E-002 -0.271477842104644     
  0.426993134434102       0.474643492976606       0.178519158462010     
 -0.174734029373958      -0.212224044629875       0.661291321754878     
 -2.969830307036697E-005  4.215626653651178E-002  0.626630106724201     
  0.410537375774592       8.658939448133193E-002 -0.346880590443211     
 -0.588512547011436      -3.329637927908217E-002 -6.107234892110033E-002
 -3.249593585869893E-002  0.165774060409649      -1.946029333723679E-002
  0.124910923737422       0.523195866955523      -0.375037644135159     
  0.416700375640706       0.360985761006279       4.504121468116317E-002
 -9.177515841910734E-002  0.143165852048186      -0.604212535161654     
 -0.433362316968058       0.110026068935630      -0.562087282127864     
  0.273033575974252      -0.291203184196591       0.487211767302802     
 -0.416907705709902       0.491615707979062       0.118911736684346     
 -0.404930313942942       0.601632758770761      -7.875000966574160E-002
  0.451183391168489      -0.308563664267992      -0.290488759408091     
 -0.128185983734763       0.118092237687000       0.235476232320170     
 -0.242004665388865       8.249200252288831E-002 -3.771278383724662E-002
 -0.588709533178131      -7.572054296428148E-002  0.331940242761399     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.4188939411801        3.75154175821933       -5.77036116556916     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.21486923642194        9.55935019751213        11.0916711653246     
**************************************************
     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
--------------------------------------------------
  1.922460846646594E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99471098689412       0.101928892139236      -0.164503786624573     
  3.821328954795161E-002   7.85238944521911       3.757256295840641E-002
 -1.607971492544083E-002 -1.651851165463524E-002   7.91432161592018     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.555457595326926       0.612277351906297       0.750359839261950     
   4.67949628503027       0.623734572104417       0.630639246939056     
  0.659638349697386        4.46288851114130       0.839102676418476     
  0.491759517095962       0.130012166600057        4.79155229160732     
   4.68822278654450        4.35853277364792       0.656207712430253     
   4.37668407057471       0.276912527447633        4.65966838696498     
  0.447636290971223        4.22210776625566        4.81824928705724     
   4.42372555283333        4.20489678308225        4.72257290799093     
   2.52275069272763        2.35985983896677        2.78577409714189     
   6.70314988332962        2.40020961373102        2.64880768816917     
   2.57788002786591        6.33092850690009        2.70918142640999     
   6.53759628174336        6.33014175856297        2.58413904139819     
   2.55758958350738        2.33643854344075        6.74594628398299     
   6.63741139090255        2.46019462515915        6.47859087865026     
   2.48708102625251        6.26193790274340        6.74571721106119     
   6.45194085265188        6.25537498813868        6.72416522121259     
   2.97070876231173        2.07222268167868       0.784274785848778     
   2.19919441458168       0.496458559183324        3.13050265171387     
  0.655995054417279        2.65051655187640        2.46652531926768     
   6.38747823720995        2.62631218832228       0.802085374935579     
   6.88489096878275       0.442835088276327        2.47054937354829     
   4.52663888718158        2.09380672939978        3.10239804958249     
   2.03038550529307        6.53517406769580       0.817452883322398     
   2.91937464112575        4.25139617825459        2.47452891580255     
  0.522481239411869        5.95977417028612        3.07245691361809     
   6.63594447661998        5.91363100247884       0.728557485608556     
   6.41216121765510        4.32807602185545        3.00264356450447     
   4.47174969654777        6.71325110948303        2.38868665039465     
   2.31466328381557        2.70541756447755        4.86254072390700     
   2.51049265809987       0.439892992050730        6.52095243876784     
  0.540723900180908        2.40089827887729        7.08193491626381     
   7.11168395759480        2.15849846545989        4.54003283218732     
   6.57731432267093       0.190085074936348        7.03780638789262     
   4.63473827131588        2.15380792931981        6.41836435868370     
   2.89082458211715        6.11239777995767        4.75541636107899     
   2.68054136741126        4.21735124372430        6.98376526848607     
  0.549383569053476        6.15719211016541        6.55296577397818     
   6.17067411940339        6.48914830278291        4.79258661663375     
   6.60118171758289        4.36797987880376        6.41606159392803     
   4.42481513679651        6.36078175801276        7.13474205536739     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.474082658955     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.265217888947645      -0.525198251631928       0.616744583217360     
  0.417527858748734       -1.15876161293775       0.410123827088043     
  0.120140549252317      -0.126062752649756       4.696475075682579E-004
 -6.550428145687601E-002  1.009869865570038E-002 -0.433954213996970     
 -0.647219465490187       0.151076129672857       0.872926893495053     
 -5.099611727836255E-002  0.121147306060410       1.096440331427681E-003
 -8.472956532332185E-002  0.222904134375112      -0.377698175927570     
  0.153615155188007       9.894213936880655E-003 -0.717347204360938     
   1.26558904996548       0.235411616052591       0.143791520053097     
 -0.913516655594762       0.113006689996249       0.846032581556160     
 -0.301228327947966      -0.160443719922923       0.153295382157735     
 -0.214327167656939       5.112095726835356E-002   1.57343532408722     
  0.173410198952955      -0.169703965279275      -2.898119707250972E-003
 -0.683351398976958       -1.37713730640591       0.880579936571513     
  0.653109880731068       0.109215975891677       0.690291582140584     
  0.272152160890299      -9.748806896173215E-002 -0.542336148748566     
  -1.09416818598089       0.488669730069497      -0.197800443437885     
 -8.842971277112793E-002 -0.537385237609254      -5.719498562170905E-002
 -1.042264926626116E-003  7.431256642576674E-002 -0.277638243669013     
 -0.345200253898854      -0.232071530807911      -0.769941531644774     
  6.494026655239668E-002  4.304322115686088E-002 -0.488237969563891     
  6.280424723901241E-002  0.170952291496710       8.416042986378718E-002
  0.198719641172369      -0.181970673533545       0.281517618016235     
 -3.846885148869284E-003  0.561965216674793       4.071198230548455E-002
  0.563489699313795       1.363375799438617E-002  0.301451916188103     
  0.419222395419798      -0.306626974125237      -0.976406852287138     
 -0.652251142712726      -0.115006183718541       0.138361148441688     
  0.336447551048612      -0.389414910288846       0.248181853141218     
  0.120520325983892      -1.328129963514312E-002 -0.697953279542482     
 -0.535059817022508       0.121477750653392      -0.495456995179989     
  0.568797477977086       0.104526796062134       6.468967809052486E-003
 -0.198333446049347       9.007795592257489E-002  0.491837745158800     
  0.464571965294625        1.49766773558657      -0.220815894720945     
  0.143811304483996       0.845704597992471      -0.363447758040697     
 -0.108940695647402      -0.290198379245859      -0.411316303568373     
  0.134766627201737       0.309816191588828       0.381250994686447     
  0.188896529232988      -0.219698304399801      -0.556139150164563     
  0.115198676486698       0.297212834497045       2.692376035104996E-003
 -0.832893451488216       0.608922152933975      -0.210761719147383     
  0.124022647102091      -0.335977960356805      -0.364789556724814     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.5697355182227        9.47688941569159       -18.0986355916861     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.9933496782173       -6.79779007905301        8.66245587099737     
**************************************************
     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
--------------------------------------------------
  1.939586970389395E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99660124213082       9.575715251340386E-002 -0.173514888033494     
  3.816387355217813E-002   7.84961378411986       5.532210395103061E-002
 -1.608640512242382E-002 -1.652538441930508E-002   7.91761448341353     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.559767768459700       0.619311905980197       0.737227799480853     
   4.69253009186647       0.614933914861291       0.620025829393769     
  0.669416456774394        4.47554893314386       0.858156871741723     
  0.487285237281949       0.134615072657377        4.78823404537983     
   4.69440592648921        4.35754409549230       0.647734381025944     
   4.38568171602663       0.278688603079416        4.65713202627213     
  0.447917379149786        4.22037211434357        4.81298860022543     
   4.42447918895949        4.21068979000842        4.72553643278605     
   2.51661165567714        2.34215066450639        2.78378135735447     
   6.70977050559332        2.41073473518142        2.64256684030446     
   2.58869735180626        6.31251045100254        2.73148227255219     
   6.53404182240079        6.33252664740714        2.60105863683944     
   2.54517363638276        2.32859698345780        6.74821989578104     
   6.63629018322087        2.44993991290514        6.46429796703976     
   2.50482344020055        6.27370473292348        6.75606586022856     
   6.44492257095363        6.26142360189636        6.74056460837572     
   2.98613272614568        2.08373794679677       0.819775688644900     
   2.19658393786995       0.474339376140213        3.11729719835199     
  0.669073577207589        2.64842337229272        2.45242085624946     
   6.39276159044360        2.65580238815741       0.799441249008692     
   6.88738515791813       0.447226851393249        2.46588834275143     
   4.49380020155913        2.12459278240468        3.10721140844252     
   2.02405550164241        6.55418206739563       0.829772005964628     
   2.91270879512066        4.25644725093281        2.46842337997353     
  0.499996559021713        5.96623044490518        3.08696184831497     
   6.64931442115509        5.88635832851908       0.704462009530377     
   6.39071400989094        4.30535301792341        3.00556016861513     
   4.46832238921024        6.73459523420549        2.39872489909268     
   2.28831356010478        2.73174253973334        4.82846647040945     
   2.54564357278830       0.421487461059232        6.56238376829491     
  0.507207126778274        2.43694052641265        7.06001847415545     
   7.11015546732795        2.16674939792271        4.56439825323130     
   6.56035655964516       0.185283806927313        7.03385006183866     
   4.62134262987494        2.15929483926649        6.41686180581694     
   2.91649007884298        6.12169123704521        4.75088486298986     
   2.68515044293963        4.21837850771598        6.98643977680362     
  0.570134577104595        6.15988880408505        6.56329942678682     
   6.17762655423890        6.47873976114856        4.82244876965755     
   6.58774825563218        4.39542690568864        6.40311511177780     
   4.41677724133659        6.37835623163231        7.08464170852204     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.388692393288     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.243406065033935      -0.501659885502740       0.668587707392733     
  0.182899537737922      -0.930751602897525       0.405906706499581     
  0.117839650167859      -0.149754646823536      -0.230857163699957     
 -8.378647887787141E-002 -6.096353311082404E-002 -0.459995316293707     
 -0.660600056256386       2.592214232676665E-002  0.841800091034607     
 -1.141946063761131E-003  0.146303304643978       5.734599103496349E-003
 -0.232020653393058       0.345253354624091      -8.342547823760373E-002
  0.221409303578737      -9.894670152322529E-002 -0.655587260189902     
   1.49372104383025       0.494344902680082       0.166521018129324     
 -0.982878005622933      -1.280745446712241E-002  0.909378259392144     
 -0.436740801532284      -6.176413920251653E-003 -3.305962086679750E-002
 -0.199623331746980      -5.139072098295951E-002   1.23074113638755     
  0.320713055327725       0.113607591318851      -2.899353480481009E-002
 -0.946211133617557      -0.865457387082580        1.02897770577276     
  0.374199441173039      -0.107876891284767       0.609059083328182     
  0.372476448232807      -0.456070080275110      -0.839277544679372     
  -1.17427936766804       0.387139191026800      -0.364919320987880     
 -0.137926690404830      -0.413540302054786       4.653691570647405E-002
 -8.492895878532097E-002  9.613440399500990E-003 -0.207719211164994     
 -0.373443759555389      -0.411826654319795      -0.866180729450709     
  5.244378230610765E-002  0.143954818290425      -0.481316057675821     
  0.123388830031083      -6.296965676805849E-002  0.193663294255152     
  0.317067115264320      -0.294932822417040       0.512054467860596     
 -7.314251071775840E-002  0.707493823556374       5.256562252360370E-002
  0.665035168600281      -1.836491821969484E-002  0.289969411899301     
  0.215141119687885      -9.298885227091561E-002 -0.520063081993996     
 -0.539715188695908       0.128615814101823       0.138061008030512     
  0.513273079706639      -0.483199737841577       0.208859883044760     
  0.236907700026123      -0.334620067871244      -0.524961050768661     
 -0.768030756256644       0.434299447475629      -0.638922944220235     
  0.939763965605988      -0.182839353007626       0.192494839223553     
 -0.224651015453048      -8.162966418907761E-002  5.375314496112834E-002
  0.632642848832116        1.78322544888333      -0.122943796155388     
  0.336123801222393       0.796216642096364      -0.384171617598189     
 -0.246868924332346      -0.284081277445611      -0.466113215302367     
  0.124627201654988       0.346752456953553       0.350740082872484     
  6.121136174179234E-002 -8.600770791240307E-002 -0.585434906536999     
  6.711056380743648E-002  0.487884284751493      -0.173786374840192     
 -0.859414622001081       3.311605675622022E-002 -0.195786957768787     
  0.430709334547582      -0.426590781173290      -1.156675203302668E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.9548108219804        11.5530291065674       -17.2619926234526     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.0671117176323       -7.70537822757792        8.69978409587408     
**************************************************
     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
--------------------------------------------------
  1.939586970389395E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89150136182420       0.124909664908631       7.575025192202736E-002
  3.908243916895349E-002   7.99523973482933      -4.780442207726415E-002
 -1.603535116367763E-002 -1.647293725740386E-002   7.89248608723121     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.592644799162057       0.937153116783437       0.498465371424514     
   4.77095253576649       0.921462425234235       0.519925238474635     
  0.574399049819752        4.87596976575104       0.507235338161816     
  0.457370653869957       0.416754077589427        4.49414106381625     
   4.57720347759470        5.04235973360901       0.569989952988495     
   4.31179323596049       0.677133688125200        4.46341118423680     
  0.378801139236796        4.69918928093192        4.34710380674582     
   4.37296559572077        4.61377819817905        4.41335379769755     
   2.59776351020091        2.67558644631335        2.40589145793785     
   6.49439685712350        2.81839411361469        2.53102436659459     
   2.47452794182253        6.84432741457960        2.35650381565687     
   6.48338256424061        6.95766755953108        2.48456716308715     
   2.54394399298134        2.85133699783191        6.49394550677626     
   6.62485606488919        2.79609831252664        6.37597121124999     
   2.62341125056927        6.82831756635274        6.34308161407224     
   6.51551302857146        6.81842609021400        6.43917818121038     
   2.93579473182078        2.43184001700689       0.505241135416665     
   2.30426004243587       0.738372617904152        2.88703417912318     
  0.730351353001882        2.93588918521512        2.09945578209313     
   6.25202176883856        3.32766701835862       0.769685674270016     
   6.62287315265647       0.836822066246907        2.17844634808807     
   4.48851609319467        2.59256097157547        2.73463672561147     
   2.26953319469363        7.10940684825006       0.450006258498587     
   2.65801433209817        4.83944270787413        2.09468335313463     
  0.552408319540875        6.70489075012803        2.51737071458459     
   6.67909008144106        6.45685003973630       0.469770128189387     
   6.41900253231809        4.91927215756434        2.95878670086072     
   4.43764428134172        7.11680074450875        2.14243315365601     
   2.30994056057078        3.06968376107889        4.48957394069934     
   2.32064309971291       0.750083164018700        6.01618234683102     
  0.610808833372767        2.94613436572472        6.75672247576800     
   7.02655348797039        2.53859486102152        4.32564410984024     
   6.91285751325048       0.909788793021490        6.89999963185055     
   4.45640521365640        2.47281977969713        6.02337843715683     
   2.72648458923214        6.40144678016459        4.38542218673941     
   2.83735583056452        4.87815371739916        6.78493845745696     
  0.504201416719813        6.50004594691711        6.11766982593671     
   6.31870571989910        7.26696848357724        4.46169271344558     
   6.39203330877300        4.67650214075341        6.09212249446075     
   4.59369215956360        7.10835930430717        6.59786551981974     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.403446625183     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.64833687663529       4.849252339536531E-002  0.627999095872019     
 -0.584619849068868       0.205008169643825      -0.409688694661168     
  0.783845902338251      -0.495961378067782      -0.221714292103329     
  0.558560653085177        1.18069295582609      -0.148868836853965     
 -0.154420866195371      -0.261698743270859      -0.250095171787753     
 -0.438844270583626       0.378034139077870      -5.054330605824480E-002
  0.909971530234409      -0.709678210718960       0.254979048300511     
 -0.186832455931255      -0.381928535815319       0.503300166683464     
 -0.884014538856837        1.01523232955478       0.976987812511918     
  0.815500502308243       0.697930445234647       0.372843258766481     
  0.675172198137845      -0.577695548898871       0.232472574361102     
 -0.305928154074881       -1.17477375256100      -6.303171796573404E-002
  0.339860675014939      -0.593047967819335       -1.13075149279236     
 -0.798973137243311       0.269004464303979       0.122498002639062     
 -0.892883322570093      -0.517248630558681       0.754866188016459     
 -0.215472597633688      -0.171403316230401      -0.461108976737424     
 -0.146060056688812      -0.139214800364531      -0.307530248669801     
  0.146363574074393       3.292118818632446E-003 -0.334698588090509     
 -0.848080347249112       6.542210417876308E-004 -0.367564293476517     
 -0.242600184209856      -0.538764085372668       -1.36270281849125     
 -8.524932969860416E-002  0.653329524066780      -0.350048032743680     
  0.379700798933405       4.225586940348359E-002  0.576609947700353     
 -2.711356288820645E-002  0.157233113992360      -0.137155384803069     
  0.426024181836908       0.186086462748588       0.142911129133641     
  3.936316746623338E-002 -0.480297550010305       0.520391677282730     
 -0.649279142636587       0.374822720540082       0.513410758049892     
 -0.733067372955448      -0.144457833185731      -0.356065176954390     
  0.604112494229465      -0.327092863462108       0.103103623380713     
  0.196601477188982       0.753263383135885      -0.361528221597651     
 -9.928282664027974E-002 -0.808626030679975       0.358240221933919     
  0.237678405500693       0.375864186093837       0.298492015839044     
 -0.507949323618426      -6.501867694993950E-002  0.836222644075227     
  -1.37244099085583       0.411274691685935      -0.684492183252616     
   1.18618600415766       0.475088918463597       0.482259605552319     
  0.223369265478243       0.341049274289979      -0.255123052938279     
  0.143513522922288      -1.090398330111495E-002 -0.248169409107394     
  0.492763090515408      -0.198688701191571      -0.125507994694688     
 -0.154867654739783      -0.140074758137952       0.149757415627725     
 -0.695533325073035       0.127360210323130      -0.410563945423781     
  0.179010737818039       1.757508201375059E-002  0.268490186633017     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.49229986234784       -23.8979016084740       -1.99899195353111     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.10911134889713        11.7070130315036       0.557182337288668     
**************************************************
     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
--------------------------------------------------
  1.939586970389395E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89178266250470       0.123232243116810       6.737753813204256E-002
  3.906513970172194E-002   7.99137433616606      -4.857052153073703E-002
 -1.605438944009786E-002 -1.649249506593073E-002   7.90185659172894     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.591013585992299       0.954179487006167       0.493414392299026     
   4.77187448941842       0.911130365454518       0.506497906339689     
  0.574228479312648        4.88079672830198       0.495547908922739     
  0.444310789829791       0.421723243958059        4.49717537103726     
   4.57334916844454        5.04424612412206       0.561006384184582     
   4.30857083410811       0.681517982663536        4.46595100501166     
  0.371152699362050        4.69366797653696        4.36490179730174     
   4.36412938087520        4.60341669601645        4.40744822191065     
   2.61114889574345        2.67037374098153        2.41166337316982     
   6.50693733040756        2.82759953876701        2.50688533030097     
   2.48121347871300        6.86126224212069        2.33641039122957     
   6.46782892696324        6.94547851547219        2.47333262196466     
   2.54067787723843        2.85833470725294        6.48955345634973     
   6.64363985007105        2.77717789073724        6.38854801808278     
   2.61361810644669        6.81859623166828        6.35237399028398     
   6.51254158123802        6.82025998005126        6.42984949757039     
   2.92443146672416        2.42666873254020       0.490810396483230     
   2.28545757400762       0.762589494889876        2.88446502516161     
  0.751728653508761        2.94122321685214        2.07480327364949     
   6.26296628679047        3.32080033057191       0.771703826075642     
   6.61562686301754       0.875320086106409        2.14507917330680     
   4.48747832815482        2.61570828440333        2.74035695113232     
   2.25439034160460        7.11780481950894       0.447366612290664     
   2.66669120434695        4.84744336548645        2.13798012691114     
  0.567422734026574        6.69664369623563        2.50327392743104     
   6.66342344001529        6.44889433028552       0.458725678121013     
   6.45600385932179        4.86028041384378        2.95935118174228     
   4.43096059003474        7.10366161433891        2.11989862167638     
   2.31414531778701        3.08524874460380        4.43865661304203     
   2.33079942840142       0.743371170583372        6.00863225420364     
  0.623431813737342        2.94202141096828        6.78914010947482     
   7.02183172329351        2.51064343886963        4.33065893431534     
   6.88980270457587       0.912174124539659        6.91733259756750     
   4.43340293232492        2.47317858737150        6.04365080608975     
   2.75517336902534        6.42547771771795        4.40454655353120     
   2.82662472225638        4.92768545468912        6.77341564826342     
  0.524950992674127        6.51226530105007        6.13364423174437     
   6.33295143491163        7.25961615613199        4.47289294535864     
   6.36591514286382        4.69600480527160        6.08527812175385     
   4.59671481551121        7.10357905502546        6.54358532241450     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.399999725116     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.72592709337211       1.841396270386738E-003  0.784281738124788     
 -0.641154419252215       0.341471918387520      -0.479856821653817     
  0.777155060679124      -0.401470773998682       2.308343484237017E-002
  0.743753044107571        1.03587084533831      -0.270752212875253     
 -0.136190214855408      -0.389118570454252      -0.264945699901103     
 -0.416389065868728       0.300706208711350       1.442015954509643E-002
  0.961337165093734      -0.629038456389144       0.102124544746562     
 -0.116974832458419      -0.244784810572990       0.492374269479801     
  -1.13297886589757        1.20584425545946       0.763591354777453     
  0.835523873905909       0.536544556247306        1.00238952421173     
  0.423758921872552      -0.740213370153975       0.554232496533088     
  6.663490232374419E-002 -0.881926557342057      -3.806350205443414E-002
  0.444740201966901      -0.672366280807648       -1.00213796117713     
  -1.09552164284464       0.767638742722830      -0.104385401353617     
 -0.800963895987881      -0.132218964020255       0.486685104590712     
 -9.269275785119842E-002 -0.292751122991902      -0.398945731711360     
  9.767205755668126E-003 -9.481561790596790E-002 -5.471208353486956E-003
  0.320634639159979      -8.163479939682101E-002 -0.378713688435798     
 -0.912411971482928      -6.397753792017767E-003 -0.289714471904426     
 -0.362439225221433      -0.317429415100132       -1.73472999731006     
 -0.104455212871641       0.359256282491068      -0.240469910760213     
  0.454076759531218      -6.060056901083677E-002  0.476148553263831     
  0.170132695445977       9.319696257965933E-002 -0.470193915870966     
  0.539878441041560       0.117566282300418      -0.187114273582616     
 -0.191857621010969      -0.372532980744799       0.579814190600820     
 -0.682667108358086       0.342635838567023       0.360730686330147     
 -0.894947121102012      -8.667689572985316E-003 -0.391945370409899     
  0.644774727630531      -0.251723785700756       0.133575639682201     
  0.153262913418350       0.642650051079849      -4.265524564196470E-002
 -0.193988152661325       -1.04526083849098       0.356466130776416     
  0.143242427258038       0.414671980354540       8.197942790733596E-002
 -0.486299820041650       6.553606467731922E-002  0.664110241845671     
  -1.31750962213202       0.265882142642929      -0.733091241245433     
   1.21376513558084       0.482156032663508       0.385043931001000     
  0.149673798828239       0.329423257599358      -0.208937506679573     
  0.180707506026648      -0.164662341304643      -0.126614640220010     
  0.280018753998279      -0.231616265188251      -0.104990737247723     
 -0.185603365750941      -0.141187242400561      -4.326230688792022E-002
 -0.466485724708180      -0.238611113913474      -0.300090345834757     
 -2.946300942990784E-003  8.174177441339717E-002  0.570654903086620     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.68437076353363       -22.9678469731294       -2.32201210078554     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.47747365345990        11.3066169958492        2.14062008876723     
**************************************************
     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
--------------------------------------------------
  1.939586970389395E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89268267139460       0.119962922321206       5.998135567271502E-002
  3.904383589873552E-002   7.98762155324387      -4.708415509921835E-002
 -1.607512539796263E-002 -1.651379688396045E-002   7.91206268308226     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.592078960768651       0.970698014052104       0.489200802359452     
   4.77265707236686       0.900457800531210       0.492549102451323     
  0.576337723025564        4.88354764538509       0.485083419540255     
  0.432287889852224       0.428101857508012        4.50052810456723     
   4.56923824130402        5.04392498866885       0.554043617093802     
   4.30600529166869       0.685030551807847        4.46862100422479     
  0.365308481428890        4.68681669009737        4.38428050060640     
   4.35405489521175        4.59155571548697        4.40370840063287     
   2.62023599975381        2.66902454926146        2.41988610012573     
   6.52382744992965        2.83694440858877        2.49019950141792     
   2.48961941086927        6.87377548133731        2.32251974547341     
   6.45492521738591        6.92953557480108        2.46459380718027     
   2.53788040151202        2.86224112260664        6.48257118765142     
   6.65836026421895        2.76210700346533        6.40157639971985     
   2.60230782312372        6.80699764336170        6.36590474959009     
   6.50933489902022        6.81841149449940        6.42556754191331     
   2.91224338323389        2.42191741658786       0.477729746215677     
   2.27005529683996       0.784956390097143        2.88052343512119     
  0.762629990163104        2.94600122425591        2.04624474209473     
   6.26963963704716        3.31229039375999       0.752045755076376     
   6.60775206458457       0.920934020953239        2.10984015376370     
   4.48880253985097        2.63705106641990        2.75558082074831     
   2.24068052137559        7.12458111618431       0.441391722913381     
   2.67946578691501        4.85805711338372        2.18065965067719     
  0.580855022012121        6.68569552723076        2.49905645450660     
   6.64004896746658        6.44483281436170       0.451559196394261     
   6.47994552457232        4.79604677087837        2.96131830997426     
   4.43029442859963        7.08741295875043        2.10056518101393     
   2.32180713746179        3.11329405330028        4.38553890961590     
   2.33757436328754       0.722879115990789        6.01075932395988     
  0.643131775573141        2.94803135734603        6.82483228322398     
   7.00990139327055        2.48529729978534        4.34441936029462     
   6.84592675526115       0.917361945229350        6.92304216049777     
   4.42815488600469        2.47969893664502        6.07004173425854     
   2.78616706177976        6.45757443334686        4.42282165453932     
   2.82118435993019        4.96661889910203        6.76380106677030     
  0.549752121671014        6.52110920410672        6.14664227071842     
   6.34438712636879        7.24942219552724        4.48528109886000     
   6.33201867550823        4.71285367614371        6.07636370919419     
   4.60217496612170        7.09722934499159        6.50284456050253     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.432482381453     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.62198946008745      -5.367056423687113E-002  0.767682329564740     
 -0.702747758600865       0.494530829806270      -0.533940740809550     
  0.700824213717925      -0.257289191948813       0.240053603495846     
  0.898533007111015       0.852622595850953      -0.359916933276742     
 -9.548126852900031E-002 -0.540938589329489      -0.298051399410739     
 -0.364141903120537       0.231824233751329       0.107015227222847     
  0.915766886834977      -0.503281426556404      -3.805975813750442E-002
 -8.198110773564725E-004 -6.437703671422833E-002  0.489628219004103     
  -1.23701229112680        1.34537870768105       0.458891460092434     
  0.698392149431193       0.386025842382055        1.16868105175659     
  0.211366866346897      -0.857052628149505       0.803517064025082     
  0.315586224337198      -0.601941222998617       7.851937464687557E-003
  0.662896979624972      -0.748839931450763      -0.784695185285706     
  -1.37986352199098        1.20399809915218      -0.241555380463172     
 -0.620645820159104       0.304530882663413       0.152150296340485     
 -2.287916849419133E-002 -0.371056223739611      -0.342665750908003     
  0.140442474607507      -5.789603917280688E-002  0.218220026822702     
  0.422606941502502      -0.192706038750631      -0.390239457317763     
 -0.941913177677109      -5.758813524140045E-003 -0.150213626720954     
 -0.397354089854027      -0.166543407300040       -1.71214020432541     
 -4.054041929211444E-002  4.186672893442845E-002 -0.115697230484008     
  0.504617377679115      -0.155697358937131       0.329233572776532     
  0.305412615197582       1.258507385606999E-002 -0.687836616211787     
  0.573845752821340       6.669576296688208E-002 -0.497938447729100     
 -0.390576523234739      -0.277499683874467       0.606466904682869     
 -0.558197910954512       0.270709680644117       0.249914302688915     
 -0.929572400010469       0.168482354879787      -0.398382001974516     
  0.628408398781996      -0.154735696112143       0.186187573810270     
  4.314180303639727E-002  0.449361579384816       0.397759202071104     
 -0.285470568671592      -0.809121566752207       0.311478953377889     
 -9.075777766133733E-002  0.380715985721819      -0.182932490145975     
 -0.389887706134858       0.187249868650228       0.508083663027905     
 -0.952118444433578       7.398908704513751E-002 -0.608619371549117     
   1.04444954712743       0.430950516646712       0.215836252122341     
  5.934123813426017E-002  0.249190236222022      -0.127738587818295     
  0.187753975574141      -0.589313244139210       1.244576670758993E-002
  1.017937237259019E-002 -0.267849565275320      -7.429649047676422E-002
 -0.173413156895450      -0.133580872200319      -0.282051492781446     
 -0.157644365012545      -0.486809680562379      -0.202042898787838     
 -0.230835568366760       0.120673561522704       0.822844255184277     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.43773861194654       -17.4764655032219       -4.65859939848939     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.76333232980357        9.51259480009714        2.66460416354588     
**************************************************
     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
--------------------------------------------------
  1.939586970389395E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90279373252934       0.101629357451673       3.802743809464153E-002
  3.896861615436367E-002   7.97500119682338      -4.031642032814403E-002
 -1.614041544360356E-002 -1.658086861905085E-002   7.94419798037373     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.612335241667007        1.01876543402275       0.480307391837336     
   4.77151929708251       0.861552539377668       0.444088393380470     
  0.592852688877070        4.88389161723227       0.458820775627468     
  0.405184583082765       0.454995247545785        4.50252951564446     
   4.56016242024754        5.02043870785955       0.527839859256778     
   4.29763901200336       0.695965464949512        4.47446395029947     
  0.357062607047102        4.66280079965239        4.44335996035955     
   4.32704671761967        4.55213266816848        4.40124611254996     
   2.62204090749895        2.70323256194381        2.44969210255758     
   6.60187933525996        2.86047316383600        2.46340138165239     
   2.52165578929288        6.88640774456945        2.31424834818819     
   6.43967799522297        6.85822075646964        2.43881572095508     
   2.56188065041529        2.84827350823910        6.44551636803609     
   6.66257945424861        2.75360355505059        6.44240163019991     
   2.55161627785194        6.78259942412944        6.40732528820884     
   6.49536645002048        6.79161773362225        6.40907616874478     
   2.88273449108935        2.42024248341910       0.482202835382485     
   2.25077501875903       0.823168446628520        2.83352118324884     
  0.728189059026118        2.94941474659475        1.96177573494012     
   6.26512769209814        3.27167266963146       0.556534647846965     
   6.60452191413008        1.05691126315413        1.99650611534598     
   4.53474498696155        2.67886468293049        2.83091274492781     
   2.24116617398956        7.15065380734211       0.371652077596604     
   2.77174613031638        4.91676847567590        2.25641430200153     
  0.587477780769974        6.62735362677169        2.55315408671489     
   6.54314924003393        6.45170800082480       0.443241403313065     
   6.47867419948034        4.59765242391055        2.94170768029269     
   4.49426129834553        7.02634556820016        2.07607175651556     
   2.31980854889230        3.24089118666519        4.27229036627948     
   2.30822593816447       0.629239496899175        6.05793905582147     
  0.712081471675353        2.99127867713615        6.90617418642359     
   6.94305460928521        2.42196255446455        4.42100257791093     
   6.64895991684951       0.901529192983132        6.88501621664863     
   4.47668901445023        2.54091217269765        6.16047267966432     
   2.88356096867889        6.56761516745347        4.46476210683600     
   2.81330869335802        4.96863539327585        6.74271261223285     
  0.600960432507062        6.51471108791663        6.17497943733611     
   6.36819554125432        7.19301108860909        4.47638683686823     
   6.22290686019830        4.73207135462630        6.03084458781119     
   4.58391928885488        7.08646611299116        6.45673343488607     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.213360998452     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.967122028833280      -0.217327817020469       0.144669775684744     
 -0.853050707055115       0.814215087056831      -0.468680025352617     
  0.400650953230844       0.155415975366123       0.411626087690566     
  0.976783407710918       0.201684422990539      -0.435542862304040     
 -3.585356372569527E-002 -0.876166246670076      -0.560508342102790     
  5.408107932700027E-002 -0.165234593367890       0.392451843575848     
  0.383877176091040       5.973919723462123E-002 -0.277655430509334     
  0.536405624610543       0.803091628315333       0.529872603799418     
 -0.538550386247681        1.09201257551806      -0.804870598319191     
 -0.435387997310551      -0.761950980712807      -0.149833517282045     
  3.499740912240680E-002 -0.923483851934485       0.908654886610924     
  0.720233307651977       5.968383202063295E-003  0.161061834180197     
  0.923297436605405      -0.620773179910050       0.290195405541550     
  -1.89018543824863        1.47390700586668      -0.168160413153164     
  0.422027074850986       0.464329960150730      -0.534522717323744     
 -0.342565780457361      -0.326958220881841      -0.127266997838271     
  0.340533722672010       1.981117631477349E-002  0.317081702473969     
  0.367792100806021      -0.213359054179874      -0.103272478351079     
 -0.660052024019166       0.251191699231121       0.475979870439053     
 -2.084519067997115E-002  3.021895779325891E-002 -0.219256904038642     
  0.340998592232820       -1.43158526806937       0.244488620693177     
 -7.081566231231951E-002 -0.441668695113673      -0.152024808636363     
  0.288859603744922      -0.302830876365546      -0.229292315507376     
  0.154550305811385      -0.287590293114726       -1.04295235907661     
 -0.644840318616371      -0.146257017234471       0.350899373937180     
  0.349268612557199      -5.052011171630601E-002  0.247905866724912     
 -0.461195893251501        2.20845170987458      -2.104942165409072E-002
  9.755484417357772E-002  0.201846666665766       0.421067796624503     
 -0.386556795587899      -0.453910820542562        1.50953498301880     
 -0.368305083131108        1.03243078753889      -6.149145224863325E-002
 -0.783931744087389       0.115133950904694      -0.853380023298839     
  0.153089280241489       0.423496121566418       0.209414313483251     
  0.773171275911861      -0.128139858521451      -0.159142339477870     
 -0.122542104273766      -3.105219703004869E-002 -0.442779152494470     
 -0.280428691319764      -0.161317523836907      -4.607081527865493E-002
  6.541440794610372E-002 -0.995800954844293       0.217043269114187     
 -0.756067910069327      -0.413542884650104      -0.128094696598933     
 -0.120908171272768      -2.314691011515639E-002 -0.952350020679253     
  0.806663693468060      -0.473322084496563       4.305367799694100E-002
 -0.382580003551356       7.843888248076314E-002   1.09417692355736     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.40112487999820        5.41035534501640       -19.5676267644932     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.71551546525097        8.18000703453258       0.380572415179069     
**************************************************
     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
--------------------------------------------------
  1.950871384442580E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98231083483570      -1.824692274667829E-002  0.167605678504250     
  3.891307854970610E-002   8.00823906411324       6.732872084800920E-002
 -1.590333071493065E-002 -1.633731412323356E-002   7.82750655864451     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.543169223758804       0.911508133596611       0.262502034414869     
   4.53332164149421       0.985686243891837       0.303020877176359     
  0.604065988137035        4.80926086944163       0.291398125696843     
  0.424694640768752       0.570861249589064        4.30052179391819     
   4.65910904258894        5.11433170677181       0.534462515701807     
   4.32623498280022       0.811860770958675        4.36576247558833     
  0.359681021260415        4.69774881159139        4.21304429121386     
   4.29619374964847        4.57311838404461        4.31810695382102     
   2.51260608126092        2.80598028783781        2.34216273197290     
   6.43806943401870        2.81408764316686        2.40039009483323     
   2.49172740478181        6.85950166669216        2.36584650517396     
   6.56416401745655        6.99168538792728        2.44611900777850     
   2.43310329404586        2.80637228623875        6.29566431003591     
   6.32225481810905        2.78635196595728        6.29674443230313     
   2.48048896624019        6.85774828101430        6.32563007756731     
   6.42493258425651        6.73566929937908        6.33125864227801     
   2.80339875929650        2.38035525583147       0.208092032432454     
   2.13667132143082       0.846029149466038        2.61186095723678     
  0.323543577735757        3.01098717409456        2.01829264279650     
   6.16116841859680        3.20129020032628       0.459148394685115     
   6.66265060836753       0.909013773783296        2.03517953740347     
   4.46194573451984        2.74805230216943        2.69410119088380     
   2.20229393138434        7.16079904779951       0.297030099035711     
   2.60115848435481        4.73876049027542        1.98616206359015     
  0.534899396592223        6.71826362205032        2.87394062179158     
   6.91707798641303        6.70357134452781       0.626282487983678     
   6.20837107285896        4.80392900252517        2.71995754189613     
   4.41253712034846        7.09226254294574        2.00925113165468     
   2.12056142133859        3.04210715717871        4.28523361482518     
   2.34929996343243       0.785272678239733        6.04266400983011     
  0.523937951338278        2.83845355111853        6.63237964271848     
   6.84128321887511        2.60313342495748        4.30515219121125     
   6.46630623092550       0.739939459136603        6.49035078765118     
   4.30881411598587        2.61022644289803        5.82550225432217     
   2.82328583765040        6.57757323134582        4.44304076227996     
   2.79676624666126        4.89625649753138        6.63229811563180     
  0.485936869483816        6.57390933219562        5.87725797743777     
   5.96521594403872        7.14644167629121        4.47329839416108     
   6.30228858039435        4.83264939879432        5.99647835839348     
   4.58503448955202        6.94367799862293        6.77591194343866     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.759442322735     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.368538320688310       5.010301853441999E-002  0.425377788558778     
  0.912781242832449       -1.34428552968295       0.455858954479461     
 -5.751005843010319E-004  0.236845629551381       0.356509623684092     
 -0.135312653418571       0.937233572896533       4.707942193593753E-002
 -0.463286113131113      -0.227178006260536       2.816912121583805E-002
 -0.244315372808696       -1.07843739416258      -0.689894347867382     
 -0.550793074322217      -0.149359149479656      -0.195311341015181     
  0.547937421976656        1.36638732711803       0.355230557660794     
  -1.27941466705832      -0.415085669203976      -0.476252869811143     
  0.279014486627565       0.821412711244302       0.104182290950961     
 -3.652546669469802E-003  5.811853957491158E-002  0.114754660670496     
  -1.23664222214856       -1.05607709151576       0.962712598270296     
 -0.241266526485350       0.304379828987575       -1.50511359796159     
   1.06245768411563       0.295296671610131      -0.202775847020017     
  0.753221817562119       -1.03391827733467      -0.654172251157772     
  0.326934448966736       0.852276639679122       8.141248382088455E-002
 -0.745350879399909       0.773567439692776        2.25547591119584     
  0.625131374404769       0.206628917401045      -0.222833448039566     
   1.27099903820864       0.569623588866960      -0.839627254792180     
 -0.358163205716894      -0.434461317461359      -0.229126330513148     
 -0.373115575859035      -2.645297314384564E-002  0.321905614430773     
  0.215023112350233      -0.900897324467965      -2.155774013955422E-002
 -0.631377830764067      -0.345276650507360       0.961306271540661     
 -1.183038051406310E-002  0.585212969304207       0.175363697413898     
 -0.316155973950113      -0.335681390765247      -0.667394350241891     
  0.342739540415534       -1.00675506525539      -0.980482564226780     
  0.236350571658790       0.336657864849663      -2.993158869188897E-002
  0.303465664744684       7.830010180929302E-002  0.256731730201593     
  0.177296329494803       0.511344478732569       0.568217773943120     
 -0.392315653510910      -0.785017011194850       -1.00871868281218     
 -5.401826530196869E-002  0.753780476509994      -0.252392266133251     
 -0.435953996999720      -0.360762335383953       0.629813225750088     
  0.553195251165928       0.456084221323278       0.374733581494499     
  0.724538414712291       0.391211569827105       0.531655940421313     
  0.350184873950039       7.606265807980814E-002 -0.119876204208777     
 -0.745341730044983      -0.268227008687009      -1.197371296260965E-002
 -0.648611602420634       0.137315490410065       0.316880520112840     
   1.08880556186048       5.633339877772447E-005  -1.31817372936074     
 -8.157176805797227E-002 -0.296979853267131       0.225620618470156     
 -0.417773960768117       0.227924304334758       1.216511123510340E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.2234823466578       -28.1597995282039        2.47869867692809     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.94575533797176       -3.50039367391871       -11.2302529839555     
**************************************************
     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
--------------------------------------------------
  1.950871384442580E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98027308128419      -1.134501514013199E-002  0.167086017852677     
  3.891144433583436E-002   8.00577797220338       6.220077450271757E-002
 -1.589979430339589E-002 -1.633368120714073E-002   7.82576596197227     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.558022000269813       0.903534338661917       0.263242481084751     
   4.53251556525018       0.991172668628009       0.298685583945701     
  0.598547721577161        4.80925203483919       0.287455504266960     
  0.433540321870933       0.575683244479276        4.29672385635906     
   4.64752997853191        5.11875973859811       0.535704934961158     
   4.33015267978837       0.810051630391471        4.35753831507726     
  0.361138399045179        4.69221729010949        4.19852970501265     
   4.29360455033616        4.57514133807348        4.31077427116123     
   2.48396634433459        2.80266405967697        2.34833676688963     
   6.42740692768725        2.81789991202333        2.39631906103362     
   2.48019998890243        6.85509889908892        2.35960673180337     
   6.55989761065382        6.99585099765679        2.44136489413886     
   2.42313963874782        2.81221399878185        6.28140957671104     
   6.31647078352388        2.78889335009288        6.30268712176051     
   2.48656201158054        6.86194521123832        6.30879146309910     
   6.41911962040822        6.73600502836656        6.31629526361947     
   2.82788339777159        2.37340796722432       0.203634218286276     
   2.15523926295450       0.849914496470477        2.62101014503572     
  0.331460927680548        3.03575803835666        1.98914581511115     
   6.15806744444203        3.19973162147539       0.441187859291655     
   6.61137675847779       0.893117067384238        2.02035900191187     
   4.44011547720782        2.72550367924011        2.70963590030670     
   2.18020036687582        7.16104904499136       0.266906670824619     
   2.59934842939522        4.73265362036030        1.98202821061395     
  0.505500506037183        6.69787556768141        2.85622356035809     
   6.90908586664859        6.67669088965911       0.630594847832355     
   6.21317169553873        4.80686897089613        2.73912174882535     
   4.39814694103697        7.10233567801602        2.00188379056754     
   2.10501549463124        3.02809459291055        4.31348709418774     
   2.35231969799310       0.771212087216618        6.03624038899339     
  0.526171223021371        2.84675323058851        6.60978962369777     
   6.82559266273240        2.60567071177389        4.30839787254651     
   6.43924296147668       0.758537150397878        6.49581903103988     
   4.28332478068403        2.64890114080772        5.83140319528069     
   2.83058349923808        6.57410744459920        4.44073067538575     
   2.80282097414726        4.87750097527517        6.57088192250982     
  0.437628652988042        6.57429535641145        5.89162649212893     
   5.99526017520245        7.15871381754444        4.41740122798260     
   6.31895627668375        4.86812829985849        5.98710123439777     
   4.59484484159376        6.93601960864945        6.76136692477369     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.955605030264     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.550783928503327       0.163830532725733       0.275227373732207     
   1.03473924631864       -1.45099146426590       0.485120888079287     
 -3.145158090182527E-002  0.326289246462289       0.185185908693825     
 -0.274937949970286       0.796126869344151       0.162785683973101     
 -0.394799583680161      -0.211795408758843      -0.131261196506892     
 -0.175302063716226      -0.927205659580896      -0.587887228333239     
 -0.686042028724022      -6.460659155126754E-002  2.592285608260294E-002
  0.536723220318857        1.32213440353004       0.441945502476509     
 -0.968645516216151      -0.350135653706411      -0.486113637049803     
  0.190573756740110       0.749427395890782       0.109461347738409     
  5.798681189395388E-002  2.881566619028195E-002  0.109504084137061     
  -1.33848750134589       -1.18163048119699       0.914112407470744     
 -7.543016897479640E-002  0.267634930165494       -1.19633873433975     
   1.01817116659465       0.431522120400666      -0.376211092087725     
  0.627603237201596       -1.25209538411690      -0.759458114838176     
  0.485364262342794       0.968652745838964       5.800973381618443E-002
  -1.15028276300467       0.952985600259998        2.02551512054382     
  0.340652037791797       8.826851170018660E-002 -0.248040005780243     
   1.13610065181464       0.250611281790330      -0.608885372027174     
 -0.400541290756042      -0.320564652503856      -6.196859085915427E-002
 -1.929955925804571E-002  0.232238804150949       0.281080973585522     
  0.283375575294087      -0.720179415467912      -0.118673412130687     
 -0.541041319403768      -0.462372356200273        1.28022185848739     
 -1.679160575322446E-002  0.636357923273107       0.189726105215834     
 -3.196098544925496E-002 -9.749239998549121E-002 -0.642821887635973     
  0.317370631638998      -0.853427789032285      -0.639108753415331     
  0.146274361915491       0.302678007144025      -0.209429330720033     
  0.360615858187080      -6.928044175712836E-002  0.219696148136021     
  0.111320081428860       0.472041703233266       0.175656136449173     
 -0.440075254049887      -0.427489960025454       -1.01273464233350     
 -0.108361655495041       0.573250607338333      -6.761181971537317E-002
 -0.343826616863572      -0.397037675889962       0.558665573753494     
  0.625916600871826       0.383379923052907       0.288214144300920     
   1.00515974910417       8.190335118306515E-002  0.325534679233656     
  0.201741002480254       0.162246093165250      -0.284656341468246     
 -0.793803677873122      -0.168248781808760       0.283239249728950     
 -0.291851847965435       0.247351888746564       7.786617446400462E-002
  0.928610094177800       0.166210312547237       -1.22987727981255     
 -0.215294831047787      -0.822507247574634       0.182375352458849     
 -0.522900706149938       0.185781737709765       3.855258386765401E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.2269181788611       -26.6466077378765        3.03535058452550     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.11079033357740       -5.12250832384237       -10.8112883419415     
**************************************************
     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
--------------------------------------------------
  1.950871384442580E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94321478209273       0.108478934274576       5.795455438330950E-002
  3.872626787142306E-002   7.94688561574058       1.174924193483778E-002
 -1.583705384577305E-002 -1.626922863487361E-002   7.79488555371385     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.619189063675175       0.858455067993003       0.276484405713305     
   4.59580744881790        1.02200520380732       0.252712118873766     
  0.562230521003090        4.86406236676774       0.241733670379192     
  0.462121048050198       0.697947490114336        4.23612107197064     
   4.50139366679048        5.10086517419247       0.455583602184685     
   4.33642344598169       0.743177733567361        4.14610844524417     
  0.295811720618934        4.65167051323259        4.09793053004824     
   4.31455326106787        4.66937991906370        4.21393279511133     
   2.32069686766579        2.81718842436883        2.24461276007196     
   6.32624503796771        2.89165824424268        2.26634181982423     
   2.40708824123121        6.76562581634329        2.27221594597894     
   6.38630007016371        6.81108272771421        2.21232670725072     
   2.40883649154896        2.85124560222821        6.15291256606553     
   6.44967010709030        2.90850332697035        6.14696706348167     
   2.50564011672748        6.67794194001215        6.06071026284129     
   6.42111077732232        6.91654299002619        6.10251736169128     
   2.47974236769060        2.52624946748498       0.334351531026564     
   2.16053360958784       0.696682623765851        2.46610616361958     
  0.349378765721963        2.99574044881225        1.96512187152092     
   5.83593303351222        3.20821835721001       0.293865208868192     
   6.61894364951330       0.987250773871747        1.76191952801237     
   4.20688163725925        2.65680029256019        2.63703100391753     
   2.06003228119061        6.75513453985867       0.392523987802683     
   2.69622496520027        4.87432007326205        2.20734508431898     
  0.464427284197920        6.61303319162316        2.48406168248412     
   6.49472776398439        6.33555680200853       0.353108542771167     
   6.18946116513047        4.82535090313314        2.65553168861292     
   4.47834681472373        7.01062108294415        1.91724062868490     
   2.04865767704369        3.16380448636215        3.99511225226354     
   2.30877384426446       0.782662300020701        5.87067790463824     
  0.345625319586976        2.94355584624892        6.45099001029993     
   6.80850346226915        2.55408447960824        4.23388099470584     
   6.58217749611020        1.00107735738361        6.60405951140985     
   4.38372486929863        2.62020058657994        5.85537878367978     
   2.88100788399267        6.60848845085286        4.04315785554253     
   2.42030319492112        4.83857333760498        6.33082198752138     
  0.524699577836566        6.70984216252407        5.71647462347145     
   6.29334800951912        7.39499031142610        4.27625944439273     
   6.18580464859322        4.77746224427814        5.70213502733908     
   4.43190884113533        6.97771467104151        6.44040938837152     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.355163501532     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.224236830980776       0.230451805515718       0.100718707010855     
 -0.122060169231089       0.345788912379450      -0.193077491908088     
 -2.036068589248522E-002 -0.277163287641408       0.295309520399168     
 -0.188733457564348      -0.143495706902601      -0.479866265517203     
 -0.902765734686346      -0.532316919796603       -1.01768984576792     
 -0.617104257117610       0.420894801973203       0.345306541376423     
 -0.351850697505640       0.533410943475948       0.129357727648003     
 -0.342297773502112      -0.511232549487161       7.097277936068078E-002
  0.125908150832075      -9.708630336274865E-002 -0.974843540845564     
  0.393904190404230      -0.606295913419505      -0.276088821522877     
  0.156008565795334      -0.188612748985389      -0.466931845763807     
  0.981146454084219        1.12679433173342        1.10464195107355     
  3.984002589185475E-002 -0.556714031115968      -0.377640281222127     
  -1.47756499796189      -0.476535043465620       0.247491775657005     
 -0.632118342500924        1.78666651674535       0.176194550769729     
  0.217234892406172      -0.639243047293614       0.878914083960656     
  0.582202778045976      -2.470573971124707E-002  0.172855095013836     
  0.110305576822201       0.940702541603731      -0.135287311125548     
  0.546740712046071       0.534268517200656      -0.553553922639620     
  0.560100765701415      -5.207100726283666E-002  0.129867490773051     
 -0.676839178311136      -0.242026627062327       0.480812927497991     
   1.44959631857261      -0.341016848556686      -0.282527889026339     
  0.129786839654197       0.610687659303522      -0.410246095170491     
 -0.238594658160515      -0.389262434464161       -1.14617605030368     
 -0.625794356734446      -0.547399728485044       0.154031734688470     
   1.22595018358721       0.324578842862351      -0.919820090447311     
 -0.284312630376016      -0.122645114797427      -7.280876954860237E-002
 -0.483365218950540       0.610434371382569       0.327026446991547     
 -3.141503038794917E-002 -0.638321788524163        2.57477942109637     
 -0.148283758232747       4.617781700603218E-002  2.386424020214215E-002
  0.742802778202784       0.300502477280660      -0.115003685240353     
 -0.633741373322360       0.297175737934326       3.195611028940912E-002
 -1.331126965683076E-002  4.961958506189347E-002 -4.675359780043346E-002
  0.125375949483808       9.073200500559754E-002 -0.386021867942096     
  0.250729114434129       0.220710280531108        1.23722400827690     
  0.632788736060699      -0.987391831617686       2.120634452953085E-003
 -0.456211090476330      -0.622817860331806       0.655327426460773     
 -0.281439820373365      -0.311966224386782       -1.38908048761988     
  0.525611714974120      -6.852871285230315E-002  0.254269143242423     
 -2.328667741731104E-002 -7.747502755357451E-002 -0.124054179891197     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.98103351624355        7.30631692321100        30.7519948864810     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.5608672758608        1.11480538818004       -6.75370921575343     
**************************************************
     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
--------------------------------------------------
  1.950871384442580E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94537208883724       9.928160239186914E-002 -6.875271653851843E-003
  3.845675422318282E-002   7.90654156471507       4.775680089982010E-002
 -1.629515802197081E-002 -1.673983394122363E-002   8.02036117939333     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.586628596706487        1.10924095690316       0.163923913610911     
   4.58803431939710       0.783288951301816       0.192632347109094     
  0.636590382112321        5.00365041391095       0.216797984457678     
  0.139837099782389       0.539823005412019        4.08379515152445     
   4.62048920083129        4.73175192933435       0.172764560313383     
   4.10419654028952       0.572250357993332        4.22043061917932     
  0.294359011136675        4.69061930973252        4.27657934468641     
   4.25143739068198        4.51096943312734        4.12182468180963     
   2.36058452868611        2.73049918518985        2.21928571407859     
   6.28384094780101        2.77773668467115        2.20355557670063     
   2.41570347621291        6.80910963062714        2.22340553804336     
   6.25263127014079        6.78189743230004        2.23485432863768     
   2.35736863650976        2.71980876941732        6.26454704292569     
   6.33403863204627        2.84872738559754        6.18750863559637     
   2.25651540648382        6.74908190235450        6.25445094387718     
   6.38152868762475        6.84183494240292        6.17529540898353     
   2.75552676018566        2.34875455193774       2.132087657617059E-002
   2.07599314281564       0.760441248387669        2.45669682843543     
  0.515652630694529        2.89579524422563        1.83676727031459     
   5.93635611192814        2.82174692283897       0.257787525629674     
   6.62870379521676       0.833811091786639        1.93029384697308     
   4.19271767362176        2.39086407029044        2.61551990471681     
   2.03668039132320        7.18408161004698       0.184086039014468     
   2.66027268461897        4.83830088097119        1.63079380990268     
  0.400483445361293        6.33417212508902        2.52694809752791     
   6.56930163389274        6.52116545636977       0.314650835845699     
   5.92542618198163        4.81414859236712        2.36493324086520     
   4.38801028652145        7.02059355488884        2.11734064978740     
   2.08479286792188        3.22540217540001        4.37708253362390     
   1.97907259520714       0.605822651694724        5.75504152862467     
  0.283658262439461        3.16246512118867        6.59970057577248     
   6.69736981918437        2.77485962344778        4.13361667145990     
   6.52577686535893       0.851477028504109        6.44588666601175     
   4.44546651763514        2.44210411191220        5.82099060170324     
   2.45857189483733        6.40122886680866        4.21748003420901     
   2.59886294646206        4.88921041701506        6.70420802473560     
  0.349220455559720        6.54631281863714        5.88746288578138     
   6.14803855660986        7.25106903943337        4.18542759720083     
   6.07925423876788        4.85761039527958        5.96059587161016     
   4.23624883555276        7.11252682289699        6.41815828843171     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.161165563113     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.26153829164336      -0.256578533972957      -4.435284373600330E-002
 -6.508850353884844E-002  6.457229419253530E-002 -0.464903775110920     
  4.188343979467837E-002 -0.317241567380611       0.557936440969472     
  0.693812769497254       0.729944808195308       4.139198640241876E-002
 -0.942326027184127       0.982340762067892      -0.323691725640644     
 -0.437494750695384       0.474211715846408       0.495674734911976     
 -0.185102066748573      -0.289145734384308      -0.110343948729172     
 -0.204952315905403       1.295188896252408E-002  0.674168856844896     
 -4.822913339788351E-002  0.374781960794878      -0.196715226347196     
  0.560659703991097       2.976474264425415E-002  0.273354761144980     
 -0.816194734985928       -1.41936284583255      -0.448812967904478     
   1.66711869415076      -0.200286329205764      -0.222079439395624     
  0.303894766254788       0.692477546988543       -1.33568120120822     
  5.500077467516625E-002 -0.483058387046284      -0.284098411224340     
   1.41629199457799      -0.269804407548026      -0.270333411829073     
  -1.07048566960658      -0.272878779579740       0.741283256207256     
 -0.204143373356327      -6.245038137544219E-002  0.999109556190911     
 -0.223747299578648       0.324812623687196       0.314426828206635     
 -0.602367300424648       0.728649198303270      -0.162442048027846     
  7.500095237195294E-002  0.424444032651928       1.757288803015488E-002
 -5.517188764843215E-002 -0.193446723600149      -3.719189976020990E-002
  0.855412277893099       0.820934486612275      -0.105561694791101     
  0.141583669076579      -0.527666506746325      -0.136216852677494     
  0.237780809551881      -0.482186207256735        1.00141298173446     
 -0.677507900639221       0.325638411099914      -0.256794312844633     
 -0.529300224164218      -0.126608477027594      -9.016141909622218E-002
  6.413511884502196E-002 -0.456841322745281       0.366174449195093     
 -0.516280623687273       0.321999390336552      -0.375087334821528     
  0.518123172924029      -0.243189167688383      -0.562711785079710     
 -0.127457381773547        1.53524533309733      -8.545343167342810E-003
  0.458165814460147      -0.609075645540997       9.624830738567371E-002
  5.959452245312592E-002 -0.267567156992644      -0.120201958902739     
  0.681144616379315       0.208585220569802       0.165373525459857     
 -0.684785213167124       0.835587706494786       3.589190846309185E-003
   1.02645876752472      -0.414201989760789       0.318857559130068     
 -0.112131782733689       3.785612246512249E-002 -0.313419317307593     
 -0.251211965549938      -0.713607291983549       0.450103871605571     
 -3.780960522914827E-002 -0.929643800495701      -0.543924711142754     
 -0.468104752534091      -0.111832046783475      -0.218556567685356     
  0.702194928485687      -0.273915910253420       0.142185771930352     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.7417656712088       -12.7052740385842       -27.4358410891607     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.27127213932371       -2.78824519068049        1.81710719467330     
**************************************************
     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
--------------------------------------------------
  1.950871384442580E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94067598565747       9.301546801955100E-002  1.377747453581613E-002
  3.842486634757603E-002   7.90119303588660       5.062973640172294E-002
 -1.629527728183519E-002 -1.673995645554262E-002   8.02041987825117     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.579508079696402        1.10933171040945       0.161056681452942     
   4.57887523257922       0.777086069904112       0.205067558111193     
  0.639106506005774        5.00924157321185       0.225311913075972     
  0.144842519044539       0.523262147315030        4.07683982414413     
   4.62206857583491        4.73804571683694       0.193848613129335     
   4.09229617081157       0.569215898543531        4.23925558497433     
  0.300107456235234        4.68219587677352        4.27182745079628     
   4.24885922928348        4.50534996368694        4.13211651994665     
   2.34647554187756        2.70886334389135        2.21005005930470     
   6.28062279727309        2.76369621488634        2.22677080162088     
   2.39760501564315        6.80382144710888        2.22452744330836     
   6.23711809122852        6.77210023507492        2.23722478137039     
   2.35258984487201        2.72349913003055        6.27076369438773     
   6.35301124240392        2.84617085734434        6.17657664400527     
   2.26881143130553        6.75039565875239        6.26554848819520     
   6.38154457041850        6.83021908871312        6.19228127758196     
   2.76703115357569        2.36398258669446       2.171220047730970E-002
   2.04735714130747       0.744628383551528        2.48084077048905     
  0.516441740758185        2.83835569649025        1.84394627761294     
   5.93260366030205        2.80698896212358       0.297985945163828     
   6.64231935748543       0.860978210849525        1.92596478840082     
   4.13349953347005        2.37387968637583        2.61662963412997     
   2.03690011369314        7.19490291569068       0.201735909707000     
   2.67819377035615        4.86059881293496        1.63354359282007     
  0.411244334538729        6.32880096873167        2.52241121007947     
   6.52580743839026        6.49858222606439       0.350872883527767     
   5.91995480635274        4.79005985254390        2.40517941748453     
   4.39883572722849        7.00725697534833        2.11074268337748     
   2.09176569159418        3.23979890688516        4.35668522206791     
   1.98823180077548       0.579405774939558        5.79921976847589     
  0.293321166555397        3.11296945294105        6.60578367947247     
   6.69185219845134        2.74711619627643        4.14411783201917     
   6.49000370434030       0.820112258755913        6.44759501460429     
   4.38832306452432        2.46629933592158        5.84925272075291     
   2.46941049597954        6.40492073900680        4.23062381913781     
   2.60671772938226        4.92254548154697        6.70042504353303     
  0.338069429795402        6.53661122348927        5.91675544625990     
   6.13809120027656        7.24153291000881        4.23345418047680     
   6.06950975842573        4.85426527247506        5.97977736343378     
   4.22175734930398        7.08338185744617        6.38146755445898     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.991789622858     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.32090587998040      -0.264384990766742      -0.153287010916630     
 -2.727091119641656E-002  0.199552133119482      -0.634292620056139     
  0.127082609674480      -0.379977995698275       0.390769974889543     
  0.591611284342322       0.749532967527847       0.160378323359144     
 -0.897451735492380       0.687408529791969      -0.461077436326347     
 -0.354962353562982       0.487640191122405       0.495518597246971     
 -0.214267964830453      -0.190538786768078      -4.222644493701799E-002
 -0.317521670622209       5.377188243762870E-002  0.779720888126794     
 -4.639134424509080E-002  0.432613377234298      -7.930952263568507E-002
  0.487109870300406       9.384168697387756E-002  9.145326077690927E-002
 -0.495107854624264       -1.40882574620612      -0.383358376313013     
   1.80553293529080      -0.138347326227478       0.280617332042224     
  0.464054408670002       0.692104015226727       -1.43947139896347     
 -0.526328442915719      -0.608296392066620       4.748169638842255E-002
   1.27345352973443      -0.659337275668768      -0.192394023691440     
  -1.26867330741624      -0.351881070856934       0.697120916281285     
 -0.339540309173522      -9.965092543270089E-002   1.24803240586780     
 -9.311378684021000E-002  0.276234129989839       0.225082604547589     
 -0.658223920573082        1.16083001837111      -0.193429262722115     
  3.301037119654898E-002  0.535998119422884      -0.156622463670299     
 -0.196232571158111      -0.605435806617506       0.159173819533863     
   1.42660032751462       0.734012943149789      -3.486621780772088E-002
  0.219598732286633      -0.654261902565513      -9.297131675965546E-002
 -3.948385092942076E-002 -0.520969945462490       0.960030243093383     
 -0.817221931955024       0.217885841746824      -0.263590972368197     
 -0.286116729940726      -0.146327789355811      -0.498258179566461     
  0.152608346543956      -0.511442646551380       0.259836341910175     
 -0.864314322300551       0.421220915822758      -0.276271195835539     
  0.334979289349983      -0.294960188846901      -0.405202965720229     
 -0.354884586802040        2.14574133983123      -0.383182778384469     
  0.674671021562034      -0.298301545562940       7.608226313530171E-002
  6.805095970589069E-002 -0.219717674635242      -8.379213492307190E-002
  0.680873914691218       0.331625379396424       0.298790736628433     
 -0.350269372943757       0.718367944990058      -0.133319022757221     
  0.836891738664575      -0.408789018125779       0.144352683816208     
 -0.268291326664488      -0.326882670380231      -0.111851979309020     
 -3.011324846734931E-002 -0.783983668391156       0.358888747383890     
  3.612500454291671E-002 -0.900325285290227      -0.905864105976953     
 -0.255009787631812      -7.422427946901908E-002 -0.229160444505974     
  0.850132514869703      -0.120517656135726       0.471564518993284     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.71098265849174       -3.38546048581507       -24.9037139767977     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.96228804519385       -5.94856722641251      -0.476718862241258     
**************************************************
     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
--------------------------------------------------
  1.979875169596940E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95014779938162       9.230154774202495E-003  0.124760027022590     
  3.844895618691663E-002   7.85865025847251      -6.390327701348947E-002
 -1.608580177419518E-002 -1.652476460485669E-002   7.91731751940986     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.297803429270906       0.811669031435629        7.90890825213908     
   4.39232734157649       0.964180527584722       0.238534222319304     
  0.475089174934708        4.64009916430738       9.367185036402496E-002
  0.263744153875517       0.433112505202177        4.17014155141858     
   4.37435185761030        4.90197726806678       0.148859905583452     
   4.21784858109515       0.771513557435509        4.03430468818232     
  0.232061283697762        4.38591236202137        3.94360534874304     
   4.33023008730871        4.63785088084425        4.13223472915255     
   2.39673029679505        2.73049414399289        2.07035465861004     
   6.35870057112744        2.66643438188499        2.17280633951908     
   2.34061062326357        6.61938245720911        2.05494124435065     
   6.43115720408632        6.71117263863955        2.14772644737576     
   2.30263998865639        2.58247475944609        6.10097290079171     
   6.32319573415423        2.69656474712105        6.12407223512139     
   2.35467253836468        6.48347530263783        6.08470635372969     
   6.29987002913353        6.62022179665413        6.14613142577939     
   2.50432081225673        2.47115567772629       0.195960094075881     
   2.12757057097832       0.737938436896730        2.42662440298573     
  0.444711629161243        2.86866572048045        1.75941223482107     
   6.10839534789035        2.92185419215323       0.229628358288710     
   6.44176084553549       0.860040727341055        1.89687168363771     
   4.29124814588939        2.51544444515579        2.36770382907644     
   1.82730842930053        6.88726406928825       0.138459374458174     
   2.52135499207552        4.78922947015068        1.90337078896744     
  0.317591849600681        6.42093105966231        2.49074412532562     
   6.60751782110085        6.32520650357244       0.249403039596737     
   6.29169455473408        4.76378849057073        2.43738964781329     
   4.48947335226181        6.97394538860622        1.59493967457576     
   2.26607829384414        3.00292772917175        4.09518177266367     
   1.87346868223686       0.728555706608532        5.90493970841564     
  0.322401573942686        2.76964647433228        6.37704719070914     
   6.66834422698336        2.38030783501110        4.19416087819925     
   6.61644639933546       0.676975850714165        6.30374914590640     
   4.22559212731242        2.32836708233134        5.97430050304258     
   2.96099116599740        6.69224879737753        4.07420331405556     
   2.59722713296447        4.56113834493595        6.35567156708358     
  0.169362277720680        6.12587420865878        5.58813123149784     
   6.06161271681644        7.00746873769622        4.15514689823283     
   6.02617833974356        4.64954810236716        5.91675961426937     
   4.42159444120319        6.85064356878906        6.60064602469295     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.159230551311     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.408969818330965       0.187633423730780        1.03908963901987     
  0.271190213495879      -0.434704363122573      -0.487318963500485     
 -0.384159390739615       0.454788099731948      -0.109786595444315     
  0.105095737649108       0.234308362380258      -0.406450884263839     
  0.939543961521552      -5.210353807640779E-002  0.157614632460782     
 -8.514751197090686E-002 -0.371547863173897       0.461259255625660     
  0.142013321912483       0.504378732932663       0.350617309234989     
 -0.350909652006055       0.200300052386577      -1.858752787680358E-002
 -0.991956360367025      -0.597088019160274       0.993409771608847     
  8.371689277217062E-002   1.46929099346539      -2.726098946676106E-002
  0.121944326811577        2.23440632124421       0.472684219985510     
  -1.18708209606318      -0.309161781988909      -9.356754046910680E-002
  0.104247741126903       0.745082182291573      -0.192952469730971     
 -0.534645750279538      -0.462124239071402       0.530251737722745     
 -0.179945661129222        1.29594083396374      -0.242657174314371     
 -4.397360188535551E-002 -0.479983382818576      -0.101737468127775     
  0.132021209200386      -1.196739995500781E-002 -0.557602038246139     
  0.221321792932615      -0.102209354953355      -0.164677121592821     
 -0.449837654144580       0.377423445002942       0.392661894949069     
 -0.326322211785914       0.255857565377163      -0.434411590261405     
  0.410838685700249       -1.62774994962644       9.983457984200786E-003
  0.710030987477204       0.614109961812136      -3.518659467221335E-002
  0.451326492806839      -0.892500170917996       1.968249930927263E-002
  0.373681619007684       -1.13793251761005      -0.258368770110535     
  0.413063378008240       0.117259901128775      -5.863279686921452E-002
  0.949012464288203      -9.010760155018833E-002 -0.221411988157200     
 -0.944351993405529       -1.24790799255176       0.468616168900878     
 -0.487970100727696      -0.894331181786336        1.04558099153796     
 -0.207516776736350       0.146765969124446      -7.617441572516004E-002
  0.511467463822684      -0.253462189934528      -1.923407050024836E-002
  0.631204413661204        1.08611752766502      -0.353116510109532     
 -0.357939160775022       0.709658135290142      -0.511700700467897     
 -0.193674593507229       6.990906311873211E-002  0.703670470481880     
  0.538607554009348       8.563330463628149E-002 -0.435024384296823     
 -0.440957663790405       -1.56930267095357      -0.248398801288462     
  6.199219536796413E-002 -0.240442706751068       0.101233437492942     
   1.09697525759498       0.671126093987343       0.335918451086637     
 -0.492438791317059      -0.189899239837270       -1.04832798036524     
 -0.769361764709958      -0.279007224613806      -0.477898466708244     
 -0.261736845036060      -0.199030341046551      -0.496662888163726     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.64006256716467        4.67520316694366       -3.84476580885440     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.89918670135324        1.18707831282807       -6.86202628064530     
**************************************************
     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
--------------------------------------------------
  1.979875169596940E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95447306820848       1.074925028388136E-002  0.116736003982648     
  3.847541810423905E-002   7.86195622118342      -6.901897696395155E-002
 -1.607713919326036E-002 -1.651586563216787E-002   7.91305385852939     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.320734264203851       0.812121499573986       9.821733351874319E-004
   4.39905455626208       0.963624021560012       0.229140796153004     
  0.472405398454775        4.61756437522034       7.883140628205179E-002
  0.264977099565514       0.439487017463000        4.16488242490920     
   4.37646653795073        4.90559162031392       0.133072850329507     
   4.23798144868775       0.771663901837718        4.01290834940396     
  0.233962600553221        4.38277231720411        3.94376383602273     
   4.33325913346315        4.64358706380958        4.12553577289725     
   2.38657825745746        2.73095783137843        2.06180500277097     
   6.36252752021533        2.66885400649288        2.15711212415488     
   2.31749363853231        6.61436725983656        2.04523797095891     
   6.42784434426972        6.71968320476861        2.10962932814655     
   2.30604651269212        2.60117591694523        6.07839112512475     
   6.31797757150075        2.70362374564060        6.11780087140003     
   2.35080062647042        6.47783554326111        6.06847733658806     
   6.29155974804930        6.62617899848091        6.13580531898776     
   2.50002279172765        2.47243726999282       0.261590827283301     
   2.11388699550080       0.734620346882098        2.40486719290097     
  0.402448586523570        2.87032303562424        1.77640744342706     
   6.12682645432390        2.94933906001807       0.208974925580552     
   6.44461526957556       0.835826083871618        1.88120080602067     
   4.31011830967906        2.55550907717406        2.34192115806556     
   1.85984667264001        6.87000651785150       0.127194959238403     
   2.51159142603673        4.79668457653715        1.91124582804495     
  0.337675306140927        6.44644212677447        2.48258987737483     
   6.60289124518204        6.35999381978988       0.263621892500210     
   6.29929093050730        4.74591055073496        2.44519874416860     
   4.49243453944652        6.95367041776802        1.59092078293836     
   2.28560283438591        3.00238027023513        4.05616311586738     
   1.90042149388515       0.746273612291108        5.90425868460365     
  0.331218792626162        2.72796344924135        6.38019014405613     
   6.64258482845463        2.36962640851379        4.17696588949768     
   6.61420588443982       0.693743561089250        6.32597874520682     
   4.22766905235405        2.33491267279799        5.92586977880516     
   3.00712582805932        6.69848977153234        4.04229321974648     
   2.60835710743621        4.59255844290776        6.37904711107112     
  0.174180012136624        6.15327068349558        5.57166123842941     
   6.05455374100439        6.97853051748106        4.16081734702283     
   5.99558562099170        4.64505615963268        5.91253693834890     
   4.38554569773062        6.83761296610571        6.58801627921601     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.173089556869     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.541867854285229       0.108519353334857       0.994100467158342     
  0.158153867755947      -0.502482360217804      -0.472897064321139     
 -0.352384494988252       0.519385118589787       4.927798347771449E-002
  0.105467230041226       0.204073706403232      -0.275056316799674     
  0.818450166311530      -7.692602195905480E-002  0.422027910491852     
 -0.129589084161625      -0.286291523226273       0.409326318149249     
  5.708020727761166E-002  0.567393418013450       0.130954344311252     
 -0.275853770995121       0.197497071536305      -0.236917589573433     
 -0.761186044831044      -0.482401875554858        1.63093791527047     
 -4.989780373438903E-002   1.34284698194186       8.201099103184922E-003
  0.416980951217894        2.34347766679232       0.463947225796060     
  -1.11376626360123      -0.547981217536773       0.489911461709134     
  0.170002647483541       0.402575954140321      -5.363377366125296E-002
 -0.489544557231461      -0.594232436317596       0.406380467976413     
 -0.109373113718699        1.60930233440458      -0.279396923500461     
 -0.111072057055092      -0.355078491827665      -0.152655295715977     
  0.210182349261607      -4.153681000155428E-003  -1.49587234699152     
  0.238459049609334      -7.668559750913088E-002 -7.605708793525694E-002
 -0.173092762374627       0.358031379952238       0.303423318957553     
 -0.366911932599288       0.139632034658569      -0.326968798838831     
  0.304183004514419       -1.13113715861644       4.654299378037051E-002
  0.623668352918196       0.337563075672740      -3.126159953279824E-002
  0.199918595766332      -0.762114467508624       6.026854439553303E-002
  0.256407313173490       -1.28977905760896      -0.337549851337005     
  9.922184248913299E-002 -4.668281136646355E-002 -1.697808894219871E-002
   1.11246251838009      -0.340733946195196      -0.658215282544527     
 -0.773087364145534      -0.918150445295508       0.354061154275384     
 -0.516823591679847      -0.662031639876117       0.908593810728475     
 -0.427161506254940       0.303716570511442      -6.165552382251829E-003
  0.387603151726841      -0.586161662962442      -9.830465679997717E-002
  0.607065953117331        1.45822398949218      -0.444068983381765     
 -0.202954201664454       0.711006649503510      -0.364458826166468     
 -0.339760359722797      -8.306649484684527E-002  0.543265586120731     
  0.470322299161040       0.134003320929891      -9.439570679723844E-002
 -0.746265727900589       -1.56427107180760      -0.117978468940602     
 -0.167039244077664      -0.678121654772702      -8.772917861542791E-002
   1.07834257019627       0.464987412115389       0.434773911936537     
 -0.396797609624593       1.106940722352664E-002  -1.18526291388624     
 -0.418609478786117      -0.184135394219383      -0.356867812082696     
  7.846716964896171E-002 -4.796264478172812E-002 -0.483804225192434     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.1518199211539        2.57448648321469        1.15109926873587     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.89557945367039        2.59315619449801       -6.09150039023947     
**************************************************
     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
--------------------------------------------------
  1.979875169596940E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95863347582831       1.027971086724070E-002  0.107085191846906     
  3.850420205980137E-002   7.86610429275770      -7.325208966773183E-002
 -1.606645717560259E-002 -1.650489211466602E-002   7.90779624521412     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.329622238543643       0.795529031730355       1.275531473014193E-002
   4.40510432316466       0.960824780975474       0.218932952970188     
  0.468862081046301        4.59512839068770       6.296222656126774E-002
  0.266524787835484       0.446869540789214        4.15760618655228     
   4.38016183561959        4.90888687353848       0.118319012843190     
   4.25793293296549       0.769875028004848        3.99114236496517     
  0.236027365237293        4.38210775458089        3.94353229737144     
   4.33448780709542        4.64904635955860        4.11708594185994     
   2.37071460956460        2.72912473440460        2.05871584837404     
   6.36507050186747        2.67354166238080        2.13969727447311     
   2.29486137458255        6.61813232109554        2.03825322602683     
   6.41909544606161        6.72439999792991        2.07221633600928     
   2.30776302111879        2.62217734269245        6.05464047685820     
   6.31184843565685        2.70766292825572        6.11159319846856     
   2.34711843511330        6.48019082922004        6.05103767935365     
   6.28258602008334        6.62919198856874        6.12263988998589     
   2.50084793720674        2.47201592837576       0.308862727259267     
   2.10147805489978       0.728192803839273        2.38222277671032     
  0.357808861219187        2.88005350253531        1.79885175475026     
   6.13904308424977        2.97709542658176       0.182308278110208     
   6.45182421145710       0.797145726143754        1.86516925201335     
   4.33742275243926        2.59678828503262        2.31518951287713     
   1.89610377681186        6.84186504841975       0.114493997038296     
   2.50580539657983        4.78954557621242        1.91353463512220     
  0.361708913540296        6.47082690847290        2.47472699759873     
   6.61531452086061        6.39166540475259       0.261184495296839     
   6.29465698807576        4.71350055655071        2.45571992610401     
   4.48462949618733        6.92266030210669        1.60049665640252     
   2.30002216064599        3.00596826407959        4.01073474703102     
   1.93135460682505       0.746224172039635        5.90315168063310     
  0.347845295652202        2.70747674165060        6.37827681260692     
   6.61163307347474        2.37152107745975        4.15123668154897     
   6.60187274223613       0.707092660103253        6.35285958105259     
   4.23764772404795        2.34085757340831        5.87002755501943     
   3.03970884227694        6.68322085000621        4.01093813080949     
   2.61894294329525        4.61797594498411        6.40033219471713     
  0.198955581337791        6.18873923769319        5.56402586512740     
   6.04310734151540        6.94661738944713        4.15348550830006     
   5.95920680023974        4.63898122966871        5.90220564708928     
   4.35112096641399        6.82738402913942        6.57086402928426     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.238534909848     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.672188309726304       2.007673806400241E-002  0.845161126019664     
  5.872592504413615E-002 -0.552320120482183      -0.471075406034956     
 -0.252071632156847       0.619305011844803       0.189491992717193     
  6.171292029498367E-002  0.195188010885242      -0.110773735286748     
  0.659251060157043      -0.141203753782654       0.662232136654686     
 -0.199575183357610      -0.248443611745283       0.373839434393708     
 -3.483913850849763E-002  0.646901670613626      -1.771353432991825E-002
 -0.211831574022966       0.109150213547699      -0.462609934334576     
 -0.410248514626234      -0.251808865345189        2.16842414611337     
 -0.271053377056515        1.11344442243641       4.848453562781629E-002
  0.802155664039524        1.93146925462550       0.364778797624617     
 -0.978058331611590      -0.832875029043227        1.05524473346797     
  0.354411976316286       2.401895371660017E-002 -7.971328889790819E-003
 -0.459460020275941      -0.655322721086734       0.196873688020768     
 -5.255621949767951E-002   1.74862395379738      -0.300264996469103     
 -6.721049771509327E-002 -0.249288702786836      -0.202889230214079     
  0.215846821598860      -9.600071771946581E-002  -2.28237996928439     
  0.237034472932920      -1.499927992228758E-002  1.533791838951764E-002
  0.175494332447203       0.237695413507221       0.154938956399037     
 -0.349525334970312       2.185350789883686E-003 -0.148819400551002     
  0.195380552962040      -0.409115202263154       7.351924068829088E-002
  0.422641411548662      -2.143717888686419E-002 -2.400335934079026E-002
 -7.449549336002627E-002 -0.511320201966043       0.246213789114398     
  9.218739313184750E-002  -1.07460650180849      -0.396437937760751     
 -0.249621575633971      -0.193868897106782       3.572123686309682E-002
   1.09063116267515      -0.561720578593306      -0.961111226484122     
 -0.543079775087759      -0.456022347880284       0.181379337634701     
 -0.482464495771712      -0.386230490862536       0.656412755147584     
 -0.635430772137903       0.350383728490316       0.193278259185926     
  0.223254328850003      -0.667357770466209      -0.174083908098664     
  0.466450068972776        1.57898238385238      -0.520968553938154     
  1.202410962561728E-002  0.560715456014981      -0.137009900862837     
 -0.382848831628745      -0.148137300021087       0.348809943486457     
  0.292760854474349       0.154737323965042       0.206169648869947     
 -0.992994658446330       -1.32676043318589      -5.548178352883084E-002
 -0.367416242831684      -0.983774854702004      -0.295703809204381     
  0.905877693878604       0.254580571979314       0.442025268954746     
 -0.247798464815166       0.210199393027708       -1.17759884059350     
 -2.304490512922047E-002 -5.958710639109631E-002 -0.224084625280538     
  0.350521361936012       9.765129573868024E-002 -0.458441388250879     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.2245548994304       -3.09324041044946        7.40091729836505     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.30581506548973        4.50786404788142       -5.79462292937030     
**************************************************
     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
--------------------------------------------------
  1.979875169596940E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96238215137484       6.735970298864355E-003  9.864465055462243E-002
  3.853394972901456E-002   7.87009793578471      -7.833441700300221E-002
 -1.605511892723566E-002 -1.649324445872188E-002   7.90221563979084     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.339970024419856       0.779710951102819       2.607237660305381E-002
   4.41085887001774       0.956281990036189       0.208840533572925     
  0.464051823499945        4.57304370724567       4.730875409467557E-002
  0.268585750814229       0.454394628622818        4.14934400513647     
   4.38586941983133        4.91056803071031       0.105289148073145     
   4.27718902851969       0.765397247018487        3.96993358310135     
  0.238605224240611        4.38240880067111        3.94267617458553     
   4.33435438849058        4.65248033171796        4.10820083108689     
   2.35291436441295        2.72741689936615        2.06384441499211     
   6.36534685726308        2.67883735191628        2.12302527187422     
   2.27576256436918        6.62971127206173        2.03433453306943     
   6.40619098047343        6.72208173596427        2.03908279022800     
   2.31025522437230        2.64240827268197        6.03119944508266     
   6.30474612261153        2.70667469058752        6.10933627736890     
   2.34313424178867        6.48980214996317        6.03287476636754     
   6.27488458430387        6.62871792166158        6.10809757144629     
   2.50720834615119        2.46805084887535       0.329479590324938     
   2.09085035205908       0.722175472914359        2.36236379001280     
  0.318296232249078        2.89354038450200        1.82276672855436     
   6.14296639124832        3.00225433672271       0.153160113317804     
   6.45981917298385       0.749854288051013        1.85625272699978     
   4.37034180289691        2.63537712095009        2.28978961819473     
   1.93150385387117        6.80647287401595       0.101371794673645     
   2.49692632245975        4.76785827882463        1.91048609506751     
  0.385849023165500        6.49085046479903        2.46884612146419     
   6.64342952872853        6.41203102736027       0.236956706384729     
   6.28188320739202        4.67083277513503        2.47073344666717     
   4.46469745611003        6.88663866318667        1.62037259585661     
   2.30354243942637        3.01220024970000        3.96697368325125     
   1.96608901494118       0.732815240837225        5.90093023944670     
  0.368926494428310        2.70629950467262        6.36834536389564     
   6.58194813432096        2.37846102964816        4.12375960719373     
   6.58208863923945       0.715429025137252        6.38343276234980     
   4.25446137811305        2.34738301099371        5.81446494040399     
   3.05401483659329        6.64848687652779        3.98373591434642     
   2.62419600183447        4.63224048328870        6.41569885178848     
  0.241237264833811        6.22816463828280        5.56383780699985     
   6.02692146864064        6.91343515035711        4.13626074108854     
   5.92223205312726        4.63081244496434        5.88777468853326     
   4.31940442609571        6.81777147169050        6.54858052926012     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.308999492059     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.758724001755076      -8.971552173512472E-002  0.645886952706859     
 -5.379397523795612E-002 -0.585212395888618      -0.486775282875488     
 -6.207233726944332E-002  0.787503551557484       0.309897357666723     
  3.765914310028991E-004  0.152244896292094       2.363478934099759E-002
  0.414256066999611      -0.214158362757383       0.844961727854830     
 -0.259165315979728      -0.286512094076381       0.385317137475892     
 -0.142712813810571       0.751706967196708      -0.122466118239265     
 -0.127998527544512      -1.128697759472498E-002 -0.676873426524999     
 -4.783823302373862E-002 -3.423117608870589E-002   2.03057679666463     
 -0.511623220150778       0.875475791125499       0.134316126387924     
   1.23644275667093        1.13165848798032       0.208047958388177     
 -0.806398503427120       -1.14791855620129        1.41618414731306     
  0.605297413299077      -0.315908123857076       3.287983698282849E-002
 -0.435653250579972      -0.636762931305540      -0.120332653848688     
  2.702738889041172E-002   1.65343166493748      -0.282590909296487     
  1.285150970431662E-002 -0.171819028510937      -0.238833950735797     
  0.161152817869912      -0.201079493547018       -2.57059895522596     
  0.229129488337694       5.608434739065983E-002  0.110995631334241     
  0.521052943996174       6.681859084146874E-002 -2.367132526316546E-002
 -0.272087219603084      -0.136084173063095       6.830099968979544E-002
  0.105137257569125       0.385186519085972       5.295068290050898E-002
  0.125128489666074      -0.407719044547377      -4.010169427159005E-003
 -0.343592557536788      -0.192794612501894       0.514246891510881     
 -8.493551599949860E-002 -0.604002447848073      -0.432942039472186     
 -0.562316199080583      -0.300295978640394       8.558691556551153E-002
  0.901239941154204      -0.704742028469931      -0.958389043805402     
 -0.289453486173919       4.736258697644458E-002 -2.547944712162018E-002
 -0.375504979060740      -0.118692914218825       0.330882329267393     
 -0.768189684751266       0.266988127309011       0.605817611200785     
  4.929775291982331E-002 -0.537840380846258      -0.243940159803838     
  0.233355922861983        1.47380260729679      -0.583551350696549     
  0.243653892721009       0.317939548970148       0.150977066332683     
 -0.341830839474728      -6.408296378850314E-002  0.168660661915248     
  4.394478223815129E-002  0.142127482816592       0.425800480017751     
  -1.16707242089753      -0.879136463993249      -2.826638996929005E-002
 -0.515372874828622       -1.08044387506947      -0.509142774698344     
  0.704474074398587       6.124657090698925E-002  0.326544987121469     
 -6.221017224669013E-002  0.381986081613183       -1.03709458517941     
  0.370256413957633      -2.216134640660524E-002 -8.913178687400830E-002
  0.476422276252795       0.222096546543941      -0.417465633429790     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.5593252805936       -8.37812140098257        11.0006903496669     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.05367873410272        6.36221483465908       -6.04463406753676     
**************************************************
     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
--------------------------------------------------
  1.979875169596940E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96642551659400       1.363585462724253E-003  8.886770394828257E-002
  3.855759123066686E-002   7.87287892289126      -8.332122148068521E-002
 -1.604556740236350E-002 -1.648343228389006E-002   7.89751444699847     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.350503673643497       0.763765438366397       4.030843931814120E-002
   4.41585690685983       0.949792419715293       0.198296956576426     
  0.457544026517238        4.55121088399107       3.222589507884589E-002
  0.270878591243412       0.462789700218130        4.14164935630592     
   4.39321604646220        4.90991009419207       9.269167396018721E-002
   4.29606862982672       0.759503941848954        3.94895791869384     
  0.240713656389701        4.38298572718668        3.94176377114679     
   4.33498804353903        4.65425165987041        4.09705895982625     
   2.33617189598351        2.72434300200351        2.07725539688156     
   6.36361741220213        2.68569159318520        2.10553620841087     
   2.26148162488083        6.64416183833072        2.03153259309014     
   6.39182591637961        6.71114365498325        2.01251075515777     
   2.31438447114196        2.66034917368976        6.00783771014385     
   6.29699040724740        2.70136082317437        6.10691941887815     
   2.33775296170851        6.50469172794292        6.01520546942079     
   6.26778518081981        6.62399756850774        6.09159171204530     
   2.51657680686167        2.46162850011112       0.318255378111933     
   2.08513082285359       0.714612844411958        2.34496416901875     
  0.286311780484102        2.90873203057530        1.84728776473738     
   6.14086376487825        3.02475370290266       0.125605953056628     
   6.47044308993460       0.707314314858892        1.84928171676113     
   4.40381688861514        2.66512443330444        2.26250120153754     
   1.96664099918092        6.76299540564815       9.158485496715874E-002
   2.48524623562886        4.73379154165893        1.90069838597832     
  0.404579139784624        6.50301860566069        2.46632914134914     
   6.68250310558421        6.41867354310269       0.190050948282345     
   6.26491647979049        4.62778911909859        2.48757293132800     
   4.43442225052452        6.84752614951688        1.64607472899448     
   2.29820860940464        3.02185207752425        3.92953990632459     
   2.00245266057875       0.710185216708883        5.89637744335697     
  0.391627242786418        2.72497689572849        6.35090082619357     
   6.55521938904909        2.38550376912727        4.09668707490851     
   6.55873235494341       0.720328310708049        6.41354643542672     
   4.27042145720041        2.35507576452406        5.76503077391084     
   3.05024979574602        6.59670222543845        3.96088482289830     
   2.62448990383491        4.62939530113415        6.42519237376136     
  0.296348801946618        6.27169945935692        5.56869457355920     
   6.01064190927334        6.88228696979751        4.10673896436410     
   5.89118089763269        4.62262361641238        5.87446271468099     
   4.29436908835444        6.80971005608090        6.52047130177575     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.342269263463     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.808196155158806      -0.192005147772952       0.429363272858142     
 -0.173404419330719      -0.574202336034543      -0.508144877153108     
  0.176203729233841       0.985275591580070       0.425071497697407     
 -6.312991810207433E-002  8.829927930027721E-002  0.123537199763781     
  0.112709242108260      -0.279961329491122       0.941804307592725     
 -0.311311301657751      -0.381183874356326       0.415417640401545     
 -0.229841895525960       0.879045218395220      -0.154082001192271     
 -6.591425651557624E-002 -0.155121778972690      -0.809899967450098     
  0.282082662621473       8.540504084949868E-002  0.944067210717311     
 -0.687616905561366       0.633319760994894       0.229615032528343     
   1.62049281715481       0.190959671786537       6.089880791452476E-002
 -0.603099610682890       -1.41913842232956        1.42658838720578     
  0.849822393262386      -0.596959809360727       0.164454289949827     
 -0.405901182262911      -0.546682937879626      -0.449281817953415     
  0.172578482710724        1.34430885626955      -0.220062031989236     
  0.128846595182223      -8.863214226634684E-002 -0.286372289734240     
  4.356156253210582E-002 -0.273524570325188       -2.10013089489284     
  0.200049340610581       0.154271176825020       0.216554512294114     
  0.782356611459299      -0.120462869005130      -0.192893016347518     
 -0.152819480747776      -0.260172555807066       0.299005191597071     
  2.758946183286049E-002   1.01248264870157       4.056010402191232E-004
 -0.188060955084991      -0.761765045785520       5.499588129141508E-002
 -0.594635121992187       0.154572735535123       0.792278576326014     
 -0.223305053866875      -7.820345596489081E-002 -0.441698408043713     
 -0.737476021524251      -0.343829629932258       0.115645061875354     
  0.597887634827069      -0.741042378043926      -0.568509568787530     
 -5.213357692101922E-002  0.516381437774563      -0.229612298231740     
 -0.232068276390627       0.130065117206283      -4.699695580023958E-003
 -0.804589039852039       0.100368968757990        1.16743704684628     
 -0.127686858990810      -0.253389185592173      -0.325400304820504     
 -3.755121475837394E-002   1.16577330109295      -0.654794340544955     
  0.442268308103089       5.539661941745455E-002  0.406026937555091     
 -0.239843118325580       8.206934947548036E-002  6.918772520628341E-003
 -0.207501267897074       8.531895822422204E-002  0.530755366450967     
  -1.27671671092533      -0.312957506939010      -1.956721519572482E-002
 -0.596613640337918      -0.919085535124926      -0.734461481601787     
  0.530858231293204      -0.114352919597337       0.127093111308693     
  0.119742540681748       0.517586721433181      -0.759787786469363     
  0.700096771486061      -3.714679064756335E-002 -9.577486648739118E-003
  0.391451016718002       0.290445128609700      -0.369986865823851     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.4192982158036       -12.8901759376657        9.50083875799639     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.60740169728627        8.01461849554453       -6.00361870285518     
**************************************************
     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
--------------------------------------------------
  1.980952016515503E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97545578915843      -4.335727443093391E-002  3.001137319989062E-003
  3.863595324336144E-002   7.88243134106175      -9.904344925246179E-002
 -1.593176717523394E-002 -1.636652658085425E-002   7.84150278251604     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.463196181063113       0.617888310952737       0.164691600740000     
   4.41706981390738       0.866627082106480       8.571599345443484E-002
  0.424476232616088        4.43766257316259      -4.566320446574489E-002
  0.272990667341055       0.523452144344418        4.06950917853858     
   4.39846929573346        4.88147059007129       5.097423762889402E-002
   4.41862019163604       0.682560617077397        3.81088010434014     
  0.249022329625879        4.45248783170629        3.95108577147142     
   4.31289707357246        4.62371159487853        3.98227544978427     
   2.29486689199812        2.71328523639799        2.05705854852535     
   6.28873616809173        2.71834608437000        2.01763269840333     
   2.31388052780649        6.59843940220401        2.04009964616389     
   6.31013412996451        6.45122653791153        1.96146358901122     
   2.43312585363278        2.66705538388060        5.86914293640718     
   6.17991046646183        2.62135336784344        5.95554361249831     
   2.37057771613084        6.68197937775959        5.89798245882055     
   6.24885968980309        6.60342103969388        5.88981619359190     
   2.47378929993792        2.27293723558238        7.74560132813636     
   2.15409023418507       0.803913917937116        2.34873062483228     
  0.290189641941044        2.86044490055616        1.84737682693331     
   6.03725324883891        3.06260402384334       0.111546999276363     
   6.48765544961612       0.843515111659548        1.72083680559674     
   4.28130547084628        2.42893238299895        2.25469473362336     
   1.96082075930054        6.69104415663086       7.089134853618578E-002
   2.33282398479899        4.55757078720414        1.68298313415165     
  0.310742262499796        6.49640389779070        2.47187311401006     
   6.85388490713566        6.21654030745419      -5.698858065061887E-002
   6.10993768601753        4.62552378155292        2.38932754447615     
   4.27956816738022        6.72072580631962        1.67144543796767     
   2.09998965008423        2.98159736745160        4.10817925926271     
   2.13545428798358       0.738103580522066        5.60854738645592     
  0.338824222670106        2.98808492502380        5.90780545623456     
   6.57131152570753        2.29703104350167        4.07516176331814     
   6.38440115192445       0.708716108601165        6.45046270844246     
   4.25440088312559        2.40140721705021        5.62203756323924     
   2.57887427299295        6.32868446677345        3.97083214388911     
   2.55622981215392        4.66617567078611        6.12228066068206     
  0.482718060324343        6.50326505189025        5.46654012093551     
   6.02702533979848        6.93093874910219        3.98363358870754     
   6.04683898661063        4.63514862332978        5.73635158332659     
   4.21043373620166        6.86381063235735        6.27775456029351     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.810579752404     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.671417617135338       1.174275371246691E-002 -8.884403938673922E-002
  0.127482158607180      -0.134115010080105       6.168730671564406E-002
  0.467888134708049        1.11990715823803      -0.252173287811564     
  0.385110393848515       0.285248954799704      -0.118563701158327     
 -0.700372136826800      -0.246585423735438      -0.541209175581328     
  -1.31688061262365       5.183382850076985E-002  0.730983765688433     
  0.279538314089957       0.831259411733672       0.477778680639504     
 -0.913986283692585      -0.133410508514117       0.503130414954371     
 -0.120899281351878      -0.819396832183864      -2.956804693751353E-002
  0.326391620442803      -0.947955957597626       0.321180900489989     
 -0.758934735590008      -0.155071215253074       6.441570622746071E-002
   1.17645264096155        1.98020368045942      -0.164559997733244     
  -1.99514499649419      -0.190634856834827       0.538344212604933     
   1.46905802648811       0.331533033783501       0.155660411154815     
  -1.12706484955283      -0.598936475735899      -0.393907821646046     
   1.16131158031137       4.175292323233415E-002  0.848645916657017     
 -0.154835133924846       0.292923692516280       0.923934905223417     
 -0.187288629493516      -0.804340601225299      -0.249174016041074     
  0.126387332585908       0.162956693200988      -0.212192489331179     
 -0.242031762093334      -7.562447676229882E-002 -0.592445195938694     
 -0.486522022510350       -1.10723677473206      -2.134063445788774E-002
  0.361151930240087       0.844503491173565      -0.210953235251209     
  1.139833459071502E-002  0.517694862558664      -1.158283352378307E-002
  0.834770712912770       0.471260870139787       6.230018095881142E-002
  0.216587080946463       6.103173414736233E-002 -0.828861249924253     
 -0.965354772725251       0.335613887395707       0.436265599647270     
 -0.251214285924153       -1.15971436254705       0.129569698215556     
  0.491305592330263       0.145375387638189      -8.421909888565243E-002
  0.701832277811775       0.349013893443068       -2.06665026077344     
 -3.665589449809494E-002  0.106160880388935       0.272558079456926     
 -0.102283724748731      -0.415117749535445        1.37861232696425     
 -0.808130130000925       0.230044780298773      -0.792120747560002     
  0.361795459609829      -0.135884573501107      -0.233783109885936     
  0.824411916341324       0.186777321575615       0.110772607851712     
   1.32429453482592      -2.000768285689545E-002 -0.863727412532559     
  0.715707379778563      -0.769435156905185       0.739587775896324     
 -0.653719326122695      -3.879503558936459E-002  0.577410748104895     
 -4.082213591645338E-002 -0.231321499903092      -1.002118625962146E-002
 -0.537910085025103      -0.106697315903365      -0.804396576991302     
  0.728462531258666      -0.252275769819729       0.266523126632544     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.2718292218744        4.54318113200794        12.9974782546738     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.26694552780535        6.99294377573318       0.270763596497479     
**************************************************
     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
--------------------------------------------------
  1.980952016515503E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97581049526031      -5.152426358672157E-002 -6.774771129498515E-003
  3.864209003072155E-002   7.88379969708777      -9.877855812417936E-002
 -1.591731905642865E-002 -1.635168418968223E-002   7.83439152093591     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.473592409560173       0.598263814671691       0.176888863541556     
   4.41703297595569       0.852818888668465       7.136229040441519E-002
  0.426880007103543        4.43362434744313      -5.421849221147442E-002
  0.272469344107093       0.529036707859918        4.06165959031726     
   4.39134548476007        4.87440165595734       4.630640422299130E-002
   4.42324080945497       0.670959798360201        3.79980883382907     
  0.251702289602918        4.46781340679112        3.95557657073887     
   4.30303943929270        4.61661368707994        3.97148452121363     
   2.29971769389148        2.71047755582175        2.04302733402714     
   6.28751172040413        2.70637229202030        2.01597391686942     
   2.31545678312217        6.57465997334375        2.04256104817007     
   6.32090751428689        6.43213841560137        1.96008906250145     
   2.43221654128773        2.65407630771656        5.86349557722366     
   6.18292308152160        2.61197000465147        5.92728721869548     
   2.38023447605415        6.68596646907610        5.88628053475126     
   6.26389922263681        6.60382684633094        5.87450064251910     
   2.44795955972841        2.27031467027602        7.69948015161221     
   2.17172002753421       0.789094676755045        2.35345102200388     
  0.310554917536961        2.84132857646507        1.82940455390154     
   6.01721523199726        3.05798733835111       0.106022616764606     
   6.46162877069094       0.839965347978475        1.69976740360946     
   4.23557490293782        2.39184729500829        2.28198565491859     
   1.95010688656014        6.73515349465945       5.770609962085402E-002
   2.34821408048558        4.55779293640945        1.65921723201204     
  0.307158437229295        6.50587370457085        2.43877461996045     
   6.80396139714752        6.20037380312858      -2.351473681357420E-002
   6.07883346521417        4.61814738954032        2.36417967765027     
   4.30693481890855        6.72205719820878        1.65449335497641     
   2.10839111659328        2.97511623610133        4.09081403494980     
   2.13361666310176       0.785368940833811        5.56359287956891     
  0.319864900586336        2.98079508705029        5.87893868507820     
   6.55625797649768        2.27836946952275        4.05736884198390     
   6.39212042031463       0.698540901987740        6.43629353923378     
   4.25907296346547        2.41793082100576        5.61825996931568     
   2.55829845314301        6.31692811388216        3.96152766423964     
   2.58686181971372        4.68570116563200        6.09906149142774     
  0.426739305440334        6.51616765413464        5.44716155503867     
   6.03391535552183        6.94142261909498        4.00263781860909     
   6.07666774911227        4.62397560826475        5.69255367915659     
   4.22085292239978        6.85383893160522        6.27314618140978     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.808804445827     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.941806066787528       0.361266145723366      -5.635106523091096E-002
  0.196388885266329      -4.921884360420479E-002  0.190691311727358     
  0.280917353984776        1.00645103425974      -0.250684106921822     
  0.392198708874893       0.427817389680850      -0.190209257455424     
 -0.486996016707245      -0.244722351416465      -0.570234418704776     
  -1.47774737113710       9.593176396171121E-002  0.772164541961955     
  0.292514652980629       0.644165087241477       0.419971530448334     
 -0.902925285646049      -0.254714152721118       0.602266415682288     
 -0.245268913402652       -1.08126171272895       0.172368009420132     
  0.210333112299114      -0.936020747138002       0.144768850528780     
 -0.615251307040580       0.237170236976413      -7.982777501160099E-002
  0.982976947575788        2.21145254972080      -0.151332868057532     
  -1.91607810178791       0.105790858520673      -6.570215915322480E-002
   1.41944721173989       0.356740714952857       0.367620612959298     
  -1.31111161278421      -0.426168395923183      -0.398345233449765     
   1.10230540390900      -8.023034088288297E-002   1.05822130329505     
 -5.121428784166443E-002  0.225956042481936        1.38817485759071     
 -0.336719561508881      -0.782851169282107      -0.361375759134571     
  5.618390369004515E-002  0.287082823270805      -0.187254380140593     
 -0.175140796427261      -8.192339527041233E-002 -0.615989388537759     
 -0.387990386152632       -1.11045951049545       7.076865279745191E-002
  0.719712597357234        1.15675061328081      -0.530193373752938     
  0.224991875445087       0.107065427576458       7.763737344550772E-003
  0.762886232808814       0.486912013388694      -2.348333807092201E-003
  6.240506476678784E-002 -6.688252561172804E-002 -0.738068438335660     
 -0.698784010356831       0.205190377855894       5.719915951818154E-002
 -0.108876460311584       -1.28731322035745       0.296415200982146     
  0.317298124765303       9.006439164009934E-002  2.315180531120848E-002
  0.543381210624540       0.616489351188821       -1.88991482175772     
  5.177141009922517E-002 -0.448819176987111       0.377322281659351     
  7.581007441631565E-003 -0.263660852446849        1.46582987388790     
 -0.738828906329571       0.252217673541431      -0.891746502085608     
  0.286438279680691      -4.408630382412961E-002 -0.214801166023015     
  0.831533928714158       0.102642348183224       0.109295240882120     
   1.25209600180039      -4.150715476850339E-002 -0.828734747151988     
  0.434748333422506       -1.05895253384996       0.804185180771474     
 -0.215618449070699      -8.062206190562421E-002  0.745119856555491     
  2.636960569294098E-002 -0.394548732562908      -0.470011114289730     
 -0.553213339097910      -5.652382911614889E-002 -0.719292965447036     
  0.712700806372682      -0.178883564701653       0.140575733768624     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.1571033973811        8.53483503113236        18.3600669399819     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.54081250752176        5.13547179320761       0.821332233880475     
**************************************************
     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
--------------------------------------------------
  1.980952016515503E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98331632974752      -0.165056168126822      -6.859018873248826E-002
  3.871544888295195E-002   7.90611841940883      -8.123255433231334E-002
 -1.585731531468467E-002 -1.629004301427825E-002   7.80485810513585     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.406167228775808       0.542494419394756       0.255568474625501     
   4.45904126393867       0.669736963621367      -3.959137037370787E-002
  0.463218528581494        4.57001644584014        7.73182586458906     
  0.287504796112210       0.631088881135270        3.97514164200556     
   4.32613194776375        4.72286195597632      -2.698689009984249E-002
   4.26156983530441       0.548749764505746        3.84166575931136     
  0.229826623644876        4.72324549550870        4.01547311100841     
   4.16339892438895        4.42439949167157        3.92063350124600     
   2.29892034301378        2.56368080890134        1.91075672931896     
   6.31063244269147        2.51897753311528        1.81172345115333     
   2.37209084191827        6.56167515371941        1.82825397793693     
   6.27469288563289        6.46722190035333        1.88300269222147     
   2.28748228207115        2.51672528718997        5.80412035036127     
   6.37368530199132        2.49740480860042        5.80273846703150     
   2.42559931900753        6.52030332201773        5.79169200362716     
   6.44829529165732        6.47413012356536        5.89061411129250     
   2.52735703616587        1.94784405111712        7.75312253584640     
   2.10108764093821       0.677579757100764        2.33312508464520     
  0.234226140131647        2.60406225004465        1.69473527076354     
   6.06244335190377        2.78638270188543      -5.011605355370279E-002
   6.47221950897537       0.480739386611769        1.48616737028135     
   4.40749906419298        2.35525142432041        2.07122780917979     
   2.44157888781674        6.77243298847877      -5.152308984499412E-002
   2.44104913380919        4.52791818341635        1.51062520762747     
  0.504504774453947        6.50083639896227        2.09124753450095     
   6.71512009510236        6.03092236831814       5.013624692440984E-002
   6.33259948558239        4.55524700257885        2.34632215016840     
   4.27255264762103        6.71415999226823        1.76213147374839     
   2.10767399524553        2.99037423531796        3.78765929705090     
   2.33584938990715       0.686922769451369        5.49457130214668     
  0.417949363965238        2.75368808738846        6.00747222878031     
   6.55989972356352        2.04641943834117        3.84249738977504     
   6.69302202584005       0.445868623088162        6.23203719796399     
   4.24031664014712        2.34873051560172        5.57941044305190     
   2.62757249735484        6.23159067919183        3.88087670939081     
   2.40285979314091        4.56154552078069        6.16381625477598     
  0.509967058178323        6.38941039508239        5.76873061643159     
   6.34884862567673        6.97184498792674        3.85429138216648     
   6.26217737781874        4.50376389120161        5.55637224583891     
   4.25945841145880        6.60292023276837        5.92424956404133     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.014484725398     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.525707462009293       0.185656123379858      -0.886673135261100     
 -0.181745055380036      -5.764376539574616E-002 -0.328361821043969     
 -0.214385990401193      -0.272497607598380       0.512268915191713     
  3.498445586611338E-002  0.155455921200396       0.206751654730164     
  0.203104061361086      -0.387905665317037      -0.347796564907803     
  0.208497057349152      -9.645123829477482E-002  0.257342875842911     
  0.126433652933027      -0.510099257393315      -0.825642665964458     
  0.639165581633501      -0.103336140750599      -9.079947696506451E-003
  1.939171364971556E-004 -5.212839647091974E-002 -0.442561399497466     
  0.607325374816405      -0.194460484886194        1.41801130063147     
 -0.147667624735364      -8.056065201767043E-002   1.50447129906346     
   1.28528688486852       8.797823799223885E-002  0.802820999679979     
  0.744224688288946       0.386608273613326       0.451083646979195     
 -0.341937549953171      -0.465273554958545      -0.124886594371598     
 -0.684059020111538       0.773365308235745       0.279080869443871     
 -0.425505212097691      -9.767098886883840E-002 -0.594621732230755     
 -0.497245679712770        1.23392811368579       0.591448986530378     
  0.533624998685724      -0.355610320517646      -8.324935390649028E-002
  0.849318281827590       0.659751223632518      -0.414229390124690     
 -0.337080596366345       0.578129085597703      -0.462015457000141     
 -0.841659748484946      -0.261632492176800       0.486513388751041     
 -0.739578096183316       0.266722989754166       0.328217200521371     
 -0.734226836159279       0.422344958396106      -0.116120337453605     
  0.436552920442830      -0.461791430944828      -0.116845198086016     
 -0.292684035752205      -6.001216210883652E-002  3.087962212606601E-002
  -1.00630848704973       0.117068339978752      -0.602983832004902     
 -0.903517995424605      -0.294573007436527       4.475933074824035E-002
  0.814850193266636      -0.265016334913109      -0.268075950393223     
  0.154178031612615       0.356100840443598       0.734334590896896     
 -0.774052424229341      -0.997267996376400      -0.770811063298400     
 -0.254468361394027       0.175566025297411       0.108743368370205     
 -0.426688317113651       0.778342366900989       3.157301785113994E-002
 -0.718827107338446       0.254646113557229       0.286351298675897     
  0.690625982915880       0.650343412506571      -0.221584254311077     
 -0.208591453372323      -0.272988822162677      -0.719220776858261     
  0.827177434637480       -1.38336878416629       0.107646716415893     
 -0.298048941361862       8.807236682486408E-002 -0.319796492237361     
 -0.423959275143147      -0.639844461723769      -0.355629853057068     
 -0.277022220891460       0.276541636591505      -0.484879313796136     
   2.00971260856617      -8.684325001841280E-002  0.342737777821348     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.99517818201036       -14.0520025554674        1.88641493820657     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.0457211509149        11.3812341647714        7.16039057194233     
**************************************************
     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
--------------------------------------------------
  1.980952016515503E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98530108195819      -0.169859963333673      -6.590803536657408E-002
  3.870783157864067E-002   7.90733908205832      -7.452016344258613E-002
 -1.584783094486410E-002 -1.628029982699096E-002   7.80018996560835     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.398659665574898       0.550271500814676       0.251577864285147     
   4.44561103828522       0.645822757697159        7.75348364919653     
  0.463154770112634        4.58531627436722        7.74026830423841     
  0.289718265416745       0.635311154044735        3.97182409526127     
   4.33110171547853        4.70917636536469      -2.684152908091230E-002
   4.24579471205209       0.542296247772012        3.85432227390056     
  0.225729991620146        4.73782422282771        4.00630410443907     
   4.16777680370687        4.40909155699889        3.91430443418691     
   2.28774865818170        2.57284522352371        1.91398888067979     
   6.32982469119855        2.52896110754373        1.81715015402623     
   2.36652301917779        6.57501707334958        1.83838463633376     
   6.28087876511889        6.45027162308125        1.88542784343000     
   2.29874048717379        2.49297796369708        5.81053149180744     
   6.37587404867354        2.47106030097196        5.80891469053960     
   2.43890047092791        6.51336224038455        5.80010704394296     
   6.45415907301398        6.46906648756658        5.87221641446571     
   2.54084150379761        1.94503138185723        7.71814646035521     
   2.11960330723232       0.706743617044691        2.35097246609591     
  0.260184141380003        2.58441487141754        1.67888494947103     
   6.05043080427794        2.79832209120246      -7.018569353371371E-002
   6.47426218608694       0.439281557445393        1.47140131601392     
   4.41932925195400        2.33433943965564        2.08638086701168     
   2.45158578017079        6.80459000960777      -3.610630044535534E-002
   2.44625365772342        4.47061540116434        1.50257227068299     
  0.524858722540066        6.51803183077533        2.08684690617352     
   6.69512798330407        6.03906463299835       5.981462517571699E-002
   6.31716306324032        4.56106266740982        2.35764419571573     
   4.30439374981474        6.70143903979846        1.74540434940616     
   2.13083537916208        2.93991954930396        3.81281770645431     
   2.33448185311329       0.673839817429977        5.48857866531176     
  0.422125003633189        2.75247301681028        6.01634560101078     
   6.54302479934229        2.08970342338281        3.83877430420583     
   6.67137559582144       0.421497715506822        6.24169840269125     
   4.24859010670526        2.38135422400015        5.56780995294857     
   2.60175351211717        6.19128940953154        3.85203722767992     
   2.44834388332432        4.54396300994569        6.15591452177004     
  0.485375605157686        6.39604909189521        5.76795797854693     
   6.36022897212281        6.97063554786726        3.88815114263184     
   6.23767714873888        4.49489349716493        5.59508471496654     
   4.24957148485683        6.57558117113909        5.91376662792119     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.157885398599     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.633089948216556       9.021142890086829E-002 -0.926945636012405     
 -0.122669098657471      -0.128498933245459      -7.166491999144985E-002
 -0.177374370298251      -0.331328621537182       0.233130123743960     
 -1.110020307065228E-002  0.336727542986435       0.159318315782517     
  0.290748424681304      -0.414247438221703      -0.423204447575042     
  0.268283729092776       2.941955224678051E-002 -5.005942631043866E-003
  0.196110619963468      -0.614319775364377      -0.548104462637274     
  0.602187873845837      -0.186483436687646       0.116737882927991     
  0.313038814255064      -0.368408287789418      -0.385977795052175     
  0.147188587966114      -0.421387503716746        1.18313702308774     
  0.613819503817095      -0.206912648551054        1.39089877888589     
   1.14690392642819       0.393786510044776       0.820222091215949     
  0.685014195899916       0.745158000039783       0.366713439730843     
 -0.347731387173853      -0.102002737452495      -0.230691347657281     
  -1.18783935691040       0.602511574780524       0.108233609487587     
 -0.588343787838385      -0.302739828601982      -0.288714496500427     
 -0.521569211069235        1.18501150243710       0.703495393373245     
  0.420851867981034      -0.527838754762011      -0.127304968493211     
  0.581418054202899       0.791272880703244      -0.337828530185889     
 -0.164265056139383       0.364712346635799      -1.627989071598107E-002
 -0.731317867209716       1.770463912088108E-002  0.663165078659679     
 -0.728588962312735       0.312525571204636       0.196337050429639     
 -0.821256050811594       0.245342891124285      -0.189337697512766     
  0.282738366363761      -3.090910635361271E-002 -0.119800856682862     
 -0.736223475532387      -0.183134699865015       4.866684849757757E-002
 -0.769215411285720      -9.857173272961695E-002 -0.815225453824465     
 -0.632822439481218      -0.237071096746798       4.596708923664596E-002
  0.291285605123388      -0.252606572593938      -7.955132681814772E-002
 -7.007281470849368E-002  0.590500512328222       0.688696556960989     
 -0.688671599066583       -1.01439744527633      -0.806530935281332     
 -0.244496659169737       0.124556057474578       0.108589870805776     
 -5.651660773386928E-002  0.444394180821995       0.134242582079821     
 -0.666079246890764       0.479234312352634       0.177793579251438     
  0.577768691816499       0.262437194511556      -0.205694751451536     
 -0.196506163364143      -0.104237060836199      -0.475914842408101     
  0.429011811826247       -1.24538882622825       0.211862463294157     
  0.180566159176486      -6.499448969455110E-002 -0.285964801948626     
 -0.390918641193293      -0.675347191402017      -0.541895856517395     
 -6.133960279369265E-002  0.432067237984293      -0.709705563743038     
   2.24000465035337       0.100442870205050       0.254114103585166     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.93683824606672       -10.9282935004991       0.916072366952895     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.49656166253175        12.3852995515743        7.36712597283275     
**************************************************
     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
--------------------------------------------------
  1.980952016515503E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00215941966300      -0.188558226920227      -4.595524777432575E-002
  3.858809725621247E-002   7.90564930902386      -1.936695302480643E-002
 -1.581738796002076E-002 -1.624902608845779E-002   7.78520614443872     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.377440525221316       0.595659835478101       0.197234969881807     
   4.46625577396583       0.606533779735779        7.72082460006576     
  0.472095035602081        4.66808127329255       2.354970227959937E-002
  0.310094833714510       0.669457011809734        3.96082601653308     
   4.37733443151011        4.62557628672438      -2.888951780716884E-002
   4.17299987365455       0.517996352903794        3.92743549907635     
  0.201316074943700        4.78678396797203        3.96410504206481     
   4.20497917528966        4.30294759679765        3.90765744321310     
   2.28354992097935        2.56823828366318        1.92561303682253     
   6.40603355821876        2.54523691913720        1.91773284603081     
   2.41762560032425        6.63386362425370        1.98754275949337     
   6.38054620872275        6.40397099233462        1.95879882293793     
   2.38152362726637        2.43469662892089        5.85423722486060     
   6.35522060703618        2.38210331571737        5.85222792218435     
   2.45295491389405        6.47007023368602        5.84914551846566     
   6.42534720852693        6.40874907215801        5.80535520908838     
   2.52229285301177        2.13425653732825        7.67529756088053     
   2.25284725865265       0.698651555294341        2.39365562505948     
  0.393246057159571        2.64713684528709        1.54234063193880     
   6.00383075031935        2.83370382778449        7.74034867759148     
   6.40782141339248       0.324496886218238        1.54656037168245     
   4.34348296575585        2.31604431570787        2.18977863920148     
   2.27155030592156        6.96415802893024       3.483621892437329E-002
   2.49504987761725        4.36974919796258        1.44192034445886     
  0.343409181213560        6.52393419080057        2.08798634231616     
   6.49009188950703        5.99343469143517      -1.798856978385248E-002
   6.19074036781588        4.57192521616195        2.41658957640608     
   4.44714783637721        6.56305794073169        1.72135308558186     
   2.17596839902691        2.85285558849370        4.00153098569865     
   2.22761543415729       0.419581828239070        5.34481606957507     
  0.367806239169761        2.73049450011885        6.10528131926393     
   6.57016046586766        2.32489512903838        3.89201150089041     
   6.43310206776984       0.446112617655827        6.31458889933772     
   4.39196807936621        2.43196353246339        5.53207098960109     
   2.42611235665285        5.98630350302997        3.75597815558504     
   2.65818953688632        4.38082812627501        6.15284286125271     
  0.417642415636954        6.40825377112494        5.73946736295254     
   6.33086862825274        6.82903248994860        3.91738105658071     
   6.18930086514307        4.53628718461383        5.57774127884372     
   4.56550127378918        6.51476083061661        5.95894618658655     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.932199922769     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.115008063477596       0.249262428495246      -0.919335963827195     
 -0.210992041921918      -0.311250812087380        1.02491283245474     
 -1.336450155979294E-002 -0.612236420492063      -0.583142565413710     
 -0.260009084382486       0.324133695131730       9.356054612787007E-002
  0.683625783678585      -0.256651169760625      -1.052698392774925E-002
  0.945331167984405       0.173971872695754      -0.778574830838093     
  9.058638424586632E-002  -1.08039544070460       0.229401614727323     
  0.439097077844676       0.174573530416126       0.108241211220543     
   1.44005996720309      -0.197132488725174       2.858660476307968E-002
  -1.08466751185552      -0.306446418823748       2.878150118658233E-002
  0.124268697502836       -1.07867487378842       -1.02252868791001     
 -0.705070676945030       0.276372602393990      -0.398821956458570     
 -0.731707074301616       0.996342547355366      -0.204998351977651     
  0.552123680690877        1.47123006455022      -0.164099231422957     
  3.552575561911379E-002 -0.760540871394301      -0.100915886371861     
 -0.281910579083140      -0.179624373826561       0.834571419829478     
  0.427264476545003      -0.901960465875954       0.758497616033854     
 -0.709224187231481      -0.594459901762908      -6.151079511166486E-002
 -0.783008208345341       0.239999013740261       0.572394826146288     
  0.266010203586111      -0.465260486207262       0.640196886306777     
  0.494556642580720        1.34727529203075       0.218128780130304     
 -3.336770843632215E-002  0.232233294206446       7.577451968194376E-002
  1.256274444436469E-002 -0.375005726124441       0.515834517078966     
 -0.389067585766350        1.00093152012159       0.426886848039259     
  0.473382213135069      -0.112621866884264       1.700774823145245E-002
  0.801229217158586      -2.953728268771534E-002  0.342827804810049     
  0.504584874778443      -0.523059430714414      -0.346959768310228     
 -0.952725230904197       0.247718139551812       0.355847059285777     
 -0.595696251869920       0.247604102662925       -1.00315480425657     
  0.359449574795189        1.42604179752887       0.225080561781136     
 -0.325170069727378      -0.250879503617713       5.081924947183356E-002
  0.779507261750216      -0.857945564143679      -0.180018515774666     
  0.574912231218919      -0.329308631022877      -0.504643881910452     
 -0.177216246773202       -1.21686745374294       0.122270422710212     
  0.441507053606066       0.199928452198327       0.583651564319028     
 -0.593263283821885       0.989602122075262       5.710403749387686E-002
 -0.620042358192072      -9.676066474039281E-002  1.478787278913383E-002
  0.266266149771581       0.417022952742213      -0.184307089799760     
  0.518624677967600      -0.219627641540563      -0.808471844593095     
  -1.84468380892398       0.728486176790579      -3.525479232579215E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.4525125443893       -1.54338603299314        12.2164580800010     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.6890950023032        5.04490245466872        4.99844360134974     
**************************************************
     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
--------------------------------------------------
  1.971072852210862E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00417579383310      -0.188278159666168      -3.946607140650246E-002
  3.855807375057999E-002   7.90501163916328      -6.053310362411312E-003
 -1.582061499429318E-002 -1.625234118474553E-002   7.78679446781494     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.375737349058503       0.604343488944054       0.182870857342213     
   4.47073556248573       0.600350111573839        7.72556814410952     
  0.470545998465775        4.67475118828053       3.622510848485733E-002
  0.312207922531662       0.678605404450239        3.96312687098838     
   4.37250178467019        4.59375342187553        7.75894389643244     
   4.16465702509398       0.517878285273257        3.94126417979078     
  0.195868281617556        4.78954955802823        3.96090022281660     
   4.21425712217616        4.28449789397074        3.91427010214936     
   2.30305330967418        2.55558587427706        1.93049873228031     
   6.40315049428062        2.54530239288109        1.94513329815662     
   2.43599246957162        6.63764071766544        2.01520716290978     
   6.39610804768387        6.40262226790990        1.97839615518672     
   2.38929131525202        2.44153215341297        5.86241663177510     
   6.35129817166328        2.38834537828885        5.86093303697260     
   2.45497804199376        6.45805898689648        5.86475260706211     
   6.40962962088748        6.39350914137350        5.81364967615527     
   2.52419098371502        2.15494357750036        7.70369595054372     
   2.26193696026035       0.674168668924324        2.39931038509972     
  0.377328429895773        2.67503513261571        1.53664367919663     
   6.03227879772686        2.83744638729465      -2.272234914300694E-003
   6.41359905064512       0.354292096426387        1.57905721198216     
   4.31294898438858        2.32911220446522        2.21290648840978     
   2.21878990750814        6.97637616159021       4.889853476894523E-002
   2.49050279365769        4.41712793806829        1.43935595797894     
  0.283342670668080        6.51270241368218        2.09610196395958     
   6.47236221427063        5.98149332675588      -3.064773500469470E-002
   6.18302928137280        4.56678073797898        2.42182922755418     
   4.43024812047166        6.54033476754932        1.74380942980114     
   2.15162085896948        2.86342720162846        4.01213080227037     
   2.21457225313452       0.404079847735303        5.32765354992055     
  0.346736700044603        2.71752651452656        6.12825692093592     
   6.61020449532277        2.33462158816300        3.91700396547465     
   6.40185920540546       0.468532312601528        6.32592106232377     
   4.41884215190484        2.38581710397485        5.53755479251000     
   2.40228443373897        5.95726313166694        3.77987148481993     
   2.66552563716440        4.39227148656386        6.17019119278895     
  0.391181841950740        6.40070667642707        5.73706692176396     
   6.32443881160803        6.81065394358458        3.90522221586237     
   6.21157903002823        4.54456222539520        5.53236503611125     
   4.57615842668064        6.53592747030680        5.97784862146382     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.002290252436     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.205673760944364E-002  0.450426114742496      -0.831800673053812     
 -0.193454460286925      -0.311609896521507        1.09669859394321     
  6.306074834746014E-002 -0.619362664874363      -0.553874572598500     
 -0.375733647754672       0.244661991194877       7.437760747758325E-002
  0.548611721452883      -0.204512437770373       0.268138324498854     
   1.07745713773120      -4.657264103403990E-002 -0.780438844859558     
  0.139247768649124       -1.15651609969233       0.211755079740174     
  0.286057443620205       0.382906642230033      -6.861595534625630E-003
  0.902793724862671       0.421769844319583      -0.108953178088515     
 -0.897822553554625      -0.330089733404921      -7.389864302346845E-002
 -0.152322219672122       -1.40338102076382       -1.16847756151984     
  -1.36118559632671       0.396760117874228      -0.517926438365427     
 -0.971631038128504       0.863743778532140      -6.216430642151408E-002
  0.862162842532297        1.38657488669916       7.359547696357926E-002
 -0.158306943692310      -0.687724954334395      -0.133053475743682     
  0.124486735984090       0.151069687470706       0.665224116788726     
  0.499525001271906      -0.962183595526447       0.501760709155895     
 -0.752970524969270      -0.463489842866190      -6.206526390259797E-002
 -0.353235788396517       5.839923975878140E-002  0.717605158833892     
  5.871041937108896E-002 -0.328872587625882       0.255426282402735     
  0.376486049677030        1.04757649789564       9.732782230976442E-002
  0.180711070496380       0.228444979562425       0.148561273275905     
  0.225227920400593      -0.424643079727195       0.559438130872438     
 -0.358304309078571       0.553070752487739       0.558370158283491     
   1.09853840339185      -5.724532991825389E-002 -1.981534580571405E-003
  0.796593310242066       9.299188481657959E-002  0.556852693189122     
  0.438390550405491      -0.612746458482841      -0.393512245958648     
 -0.521390167263841       0.379957517261231       0.259144309844085     
 -0.433132771399421       9.754390353943836E-002 -0.996804784815508     
  0.444146639711829        1.39059066226938       0.374317882604732     
 -0.296464068938878      -0.249959796565536       7.228023353314905E-002
  0.573796785983515      -0.832281663516790      -0.391240775849391     
  0.747916466709084      -0.559430617236480      -0.568806270120125     
 -0.356804934575751      -0.853514104612615       0.129992975716195     
  0.557246795164017       0.352552004617049       0.391069705205850     
 -0.485598807499388       0.938483532431874      -2.131549314054020E-002
 -0.511419869634902       1.428690447685913E-002  8.304045285600628E-002
  0.186508611859357       0.560690846511365       0.148061206051454     
  0.206324571861844      -0.513138551705006      -0.523500623854109     
  -2.10898232264017       0.582440574848105      -5.258744039515294E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.0821888826425       -4.66862415859706        10.7726135207842     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.2397780291201        4.66730285949051        3.05862856464360     
**************************************************
     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
--------------------------------------------------
  1.971072852210862E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85970591692813       0.147411745851721       7.444785299964760E-002
  3.930823128736785E-002   8.01749242916177      -0.105821969594883     
 -1.588000745238215E-002 -1.631335439375097E-002   7.81602701427511     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.470446846989956       0.932858370197154       6.399479871538459E-002
   4.35685714834325       0.861471841121665       0.121027580397473     
  0.591347548822943        4.80548961676296      -1.634620183617167E-002
  0.108252199901094       0.204946815136383        3.91884756104657     
   4.39661093343227        4.94379949837475       7.766401661083264E-002
   4.06668810761901       0.574406483088389        4.00494265926385     
  0.183897608914540        4.38727443051171        4.04398872295215     
   4.24174310995885        4.59932481962342        3.95289396440325     
   2.26735181014824        2.59092504352570        1.97136190386877     
   6.22669993504385        2.66797416647439        2.02645789030067     
   2.34439083437016        6.77498658637186        1.93133282324635     
   6.25261045589901        6.73452898716305        1.97075045981881     
   2.32867105818221        2.60304810830001        5.85939219342143     
   6.37705297379683        2.52253239842899        6.03931668776912     
   2.30280400342260        6.60164677669314        5.84507377901319     
   6.25398489084662        6.64533461556258        5.98224063204153     
   2.49913686512969        2.18164570384679       2.689972753351513E-002
   1.96586512322793       0.749308972475134        2.26885043472058     
  0.190103510784666        2.88358722518302        1.52892618773525     
   5.93129520214546        2.89888401040880       8.784439692863258E-002
   6.47453765042413       0.597658679426030        1.64001509265912     
   4.23722782349649        2.31138580812304        2.23368364052631     
   2.06433686037107        7.02224367715888       4.333055763563116E-002
   2.60123323635510        4.60780516366794        1.62847212005968     
  0.285750330630882        6.38105210244043        2.13296841078747     
   6.47534611317294        6.14530248045553       0.166274933752527     
   6.06577213447913        4.75507051295165        2.50073113878454     
   4.15402168473006        6.76127901753553        1.70921904193756     
   2.22492286203021        3.04911651732091        3.97088017607512     
   1.97843019871658       0.651832886217709        5.60478094531015     
  0.482972828918050        2.88281643381474        6.22010170095249     
   6.61928666723259        2.39089992332104        4.09178321631010     
   6.57578044809231       0.600848333258431        6.25507425378083     
   4.24766482954982        2.10147456635110        5.74893196204954     
   2.49212507762531        6.51084087073242        3.86872336456562     
   2.72354071974354        4.61238223385831        6.14192092145198     
  0.280695180249311        6.29526253477480        5.55497198359032     
   5.89181361232700        7.12034951566809        3.79804205775190     
   5.95829961325333        4.85962770263274        5.65772835674194     
   4.40480366285405        6.94655526327329        6.15502953383304     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.182129495908     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.084619041079572E-002  -1.25448034740602      -0.416194659595663     
  0.582101220574525      -0.848024546216141      -0.578157238979900     
  0.197086625256062      -0.207789802424807       0.832587979171273     
  0.643263983767477       0.447707736384994       0.651764546155235     
  8.659679483094430E-002 -0.834348813375519      -0.382359953087338     
 -0.466061506891977      -2.120148469956200E-002  0.245255110419404     
 -0.125540094649531       0.270870718035091      -0.948352446607199     
 -0.690553960236446       0.289426701405018      -2.348501834831842E-002
  0.315158700429377        1.63508781552506       0.312771869948027     
 -0.383215325497510       0.310838070497952       0.352083477630301     
  -1.71857925776260       -1.19705904447778       0.134375173174293     
 -0.242265715011623      -0.906499396491050      -0.149419582926580     
  0.971991025500010      -0.592282401860993       0.481661619565915     
  -1.35031735635375       0.757889768582625      -0.646104465979394     
  0.396129953050219       0.969459511152492       0.147612055792371     
  6.373859022863473E-002   1.61030256844116      -0.194105621113256     
 -0.119123692712712        1.02627130003825      -1.075872080213983E-002
 -7.217410907509056E-002 -0.739529292640229       0.428059634638964     
   1.48456449712073       0.157542808826992       0.721774512153470     
 -0.303560804730048      -5.095099675244319E-002 -0.206156884142723     
 -0.399424313636125       0.265883084179560       0.499093934095995     
  0.659753142599841       0.226507802789129       0.297034104029974     
 -0.137522374792462      -0.513018054033354      -0.369830302268439     
 -0.633478240409111      -0.319727765418908       9.853196278145883E-002
  0.901668679270472      -0.142424875516076       0.600179760013875     
 -0.311481812245990       0.566383014369548       0.211411569108747     
 -0.262906845568975      -0.375952975349931      -0.196924803829488     
   2.05048887136636       0.977757158666598      -0.170643139979564     
 -0.338821642084093      -9.901440822509025E-002 -0.352582222125246     
 -0.214933162992440       0.256222947074296      -0.291699233810023     
 -0.737639146675591       0.610731732344010      -0.272833791902418     
 -2.464728230423698E-002  0.281014023613734      -0.644076299906549     
  0.138512525615657      -0.508083872885129       0.314011538014886     
  3.401210506696342E-002   1.03668913944970      -1.785552817676295E-002
  0.474673076892424      -0.262287713331417      -0.394694974912441     
 -0.405756239426057      -0.381612279564254       0.163698735599146     
  0.288323043949406      -0.569023735246092       2.322803233967545E-002
  0.473136677148129      -6.508746845976210E-002 -1.710708381321596E-003
  6.660425929415144E-002  -1.91695568911591      -0.556238258200776     
 -0.855767657629867       0.127875861794236       0.296618234311789     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   40.5829926795638        4.25156079667829        21.4444850553240     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.68881344954105        15.0281235982547       -4.53101619513002     
**************************************************
     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
--------------------------------------------------
  1.971072852210862E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88478028037395       0.243216442396897       5.356411642683810E-002
  3.961310290483943E-002   8.07610978535627      -0.115243456811464     
 -1.585264923740435E-002 -1.628524960487537E-002   7.80256149493810     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.478287123169136       0.824213318554967       9.194605606281854E-002
   4.48523745167856       0.912536427501856       0.101886583965989     
  0.688961006037498        4.71392303168732       5.589626026778099E-002
  0.229859416135127       0.172453296861281        3.94767951908026     
   4.43160569408762        5.02347305987152        7.71960963540204     
   3.96479104234294       0.713376374544428        3.94718780883275     
  3.110242855614941E-002   4.44056200873838        4.02225688657054     
   4.20496793274208        4.64687830602209        3.91349609877536     
   2.36963576969551        2.84374640382654        2.10792602898170     
   6.30119084099045        2.72778459031016        2.06285093143463     
   2.23536392558143        6.64213814937076        1.90252244129937     
   6.20688462521364        6.76255936878493        1.97818768757230     
   2.36248979848254        2.67180312647240        5.98636379933816     
   6.25895336864447        2.74596761719994        5.90796865925289     
   2.29101310088668        6.76143460207154        5.79152238233736     
   6.23955660348832        6.84772049159088        5.94302252232254     
   2.54546395178255        2.46286706237913       0.153030581564837     
   2.05288543000204       0.414162396068726        2.36970003377802     
  0.450758115835648        2.89070880682690        1.92398877226388     
   5.98760261916609        3.08742125092271       4.897268942258102E-002
   6.51322539506570       0.951270552023791        1.73226642403583     
   4.22670816191548        2.51414687520035        2.33790334094640     
   1.81182773390322        6.92116390607391        7.70553195472048     
   2.61377424079789        4.80622400684975        1.62787038603499     
  0.181028950144142        6.30095392133006        2.26126653396804     
   6.57877163265385        6.37806131578746       4.764471879639651E-002
   6.01241036526252        4.58562213358646        2.31867624899164     
   4.33404663626031        7.12416298835772        1.56111633930925     
   2.27901582285569        2.99041006639661        4.09627830621461     
   2.00071802694174       0.556327172051454        5.65574529319154     
  0.372703517758939        2.94064793833417        6.08614728869521     
   6.57804494494079        2.39012533332297        4.00988211688818     
   6.48696027567530       0.847792004790491        6.47535228178608     
   4.39253250634440        2.42765074696514        5.69702317709239     
   2.75700489931039        6.44054729223037        3.88385027561549     
   2.56793620259191        4.80375059510210        6.17713482233987     
  0.329957999988094        6.29337847000829        5.52734404167489     
   5.96248629745849        7.18019424773055        4.00944128640813     
   5.97392815101742        4.64852702147729        5.54843929921090     
   4.20393576804072        7.05619785148039        6.17547233099154     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.710451519626     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.004573246701910E-002  0.318373760230213       8.178896758860135E-002
  4.265504817780194E-002  0.294706156427117       0.134692888821665     
  -1.14423768502246      -5.976600788297656E-002 -0.418380061332888     
 -0.857873138009419       0.849356273457991       0.176127847846177     
  0.355382781179738      -0.583734575909492       0.424395030114606     
  0.717406234417836      -0.693295268606287       0.128758796316220     
  0.792747391963415      -0.695165083670549      -0.416335987495243     
 -0.160544241668743      -0.481662790959558       0.297384788321838     
 -0.521375202207389      -0.870850948312389      -0.149002001157221     
 -0.291905639418561        1.33836521966521      -0.112244824360176     
  0.992354725529314       0.801022872423430       0.317388522297964     
 -0.190181073546473       0.190488938724855      -7.562221244848773E-002
 -3.087739555244007E-002  0.344350342833594      -0.324923348311093     
  0.393420633740861      -0.262951203338670       0.763033218295309     
  0.194029120433326       -1.21151552157210       0.660114756668784     
  0.142796779796479       0.165858679453695      -0.215273570423712     
 -0.247579799736509      -0.333228921314521      -0.412064329363141     
 -0.590892758266874       0.796122620583359      -6.616055191024357E-002
 -0.244500001270213       0.131572860585783      -0.588148261188294     
 -4.113940379308852E-002  8.128371212694708E-003  0.184141300825784     
  0.257814770948202       -1.56784446940572      -0.199561011691478     
  0.659732978127923      -0.410377688723169      -7.767916699955368E-002
  0.224773059311671      -4.303456208344716E-002  0.592068400474456     
  9.466864030743306E-002 -2.297981840841806E-002  6.648613992232786E-003
  0.827061664431745      -2.861008509692128E-002  0.289599977276211     
 -0.507926124803687       0.155890827272520       0.147107520566121     
 -0.211264128221248        1.00632020094892       0.485704140532898     
  0.411441672935026      -0.481791358870169       7.917051520358470E-002
 -0.262767975405633       0.167885393213698       -1.14184735045206     
 -0.142278355430359       0.199646723086754      -0.251252492280133     
 -0.337717531564800      -0.251523362122578       0.530656544541558     
  0.130890020503317      -1.175608651639745E-003  0.371915109602745     
  0.388146882723902       9.238587512928066E-002 -0.500662747617699     
 -0.948639437187915      -0.203962694895864       0.111046859089097     
 -0.757244754152414       0.607199621059361       8.134663244574702E-002
  0.354677537411288       0.138379735477899       0.176157351340669     
 -7.627924560870387E-002  0.519073545622701      -0.375998017070564     
 -2.476840771486531E-002 -2.892046660839973E-002 -0.972622795181996     
 -0.244009268300716       0.105050931867903      -4.808252048199869E-002
  0.775260409365319      -2.323870636196538E-003  0.290249252796429     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.65540623192642       -1.24116119016719        1.64141667156377     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.20826951430284        13.7411071261459       -3.28472089038670     
**************************************************
     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
--------------------------------------------------
  1.971072852210862E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88833709808242       0.254055212472427       4.937899168289372E-002
  3.964346272798817E-002   8.08502408754707      -0.108759587936146     
 -1.585007031801498E-002 -1.628260030977111E-002   7.80129216910862     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.478571878305932       0.809706777564577       9.812396882906961E-002
   4.50108824514497       0.919715577810778       0.101984470620685     
  0.689898029051431        4.70498934580456       6.739063093932531E-002
  0.232943482771056       0.177190095715796        3.95302329341187     
   4.43823365768115        5.02982529240313        7.70758043936446     
   3.96057463198656       0.721030357368457        3.94114492124779     
  2.720980998587457E-002   4.44116298564170        4.02063270436698     
   4.19826052868450        4.65387356995495        3.91565159586885     
   2.37011730362225        2.85675220692580        2.11084581880187     
   6.31245060898948        2.74410138495806        2.07706304700496     
   2.24231159772781        6.62908167166212        1.91431732738313     
   6.19642583357917        6.77995419638992        1.97904005219916     
   2.35567021416606        2.70318328374587        5.99057474641624     
   6.24463229164374        2.78392160331824        5.89215189112623     
   2.28540498986504        6.74668977079364        5.80538763702038     
   6.23679288879317        6.85772829644599        5.93789991604640     
   2.56707245928335        2.48374505378125       0.160891260500439     
   2.05217303568588       0.387108919701982        2.37541713635413     
  0.414749613260135        2.89389789241717        1.95304867956468     
   5.99203257617673        3.13903073529931       4.186596089232431E-002
   6.58007004150989       0.970921578996970        1.73614847586917     
   4.23023630540062        2.55662836783302        2.35404529979943     
   1.81373645022058        6.98576777818016      -7.502254546199942E-002
   2.66344770415081        4.83472875688133        1.62705968650414     
  0.166499930235531        6.27303279074954        2.28164702391670     
   6.59946173590033        6.39820687426251       6.328791329818619E-003
   6.00785699946378        4.60893361034577        2.29573255592834     
   4.31887148469695        7.11647293631427        1.57228027633976     
   2.25438569632777        3.00135416843854        4.09844744679121     
   2.03079948633195       0.570768754584025        5.66979559995549     
  0.355646122156409        2.90813609752470        6.11032216109057     
   6.56004364767466        2.39817885941181        4.00135897626513     
   6.48597862281357       0.922374029828958        6.45959110476917     
   4.38922595342990        2.45071676457738        5.67794642593839     
   2.79286250480470        6.48666750063827        3.91084191864498     
   2.58181300912169        4.82466875170066        6.16912395508012     
  0.331111595876433        6.29543220915994        5.52145569561206     
   5.95939872137848        7.17436402823147        4.03382079129455     
   5.94558533216032        4.66207307612681        5.56543952491924     
   4.23823325211240        7.08678212433381        6.18915378287829     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.539293011279     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.132245449239961       0.601213572074881      -0.123284404485227     
 -3.545807424476702E-002  0.348715613140182      -3.374805120952312E-002
  -1.23600458559814       3.768090520493325E-002 -0.364011931471591     
 -0.776411851642784       0.785898091496188       0.213027231380179     
  0.531349840309381      -0.546260722024310       0.579191179594559     
  0.654956218645174      -0.717259261827241       0.354463176957570     
  0.636701303723604      -0.660158504541150      -0.363366660380996     
 -7.539920093082253E-002 -0.425839309137429       0.176984357899885     
 -0.607207406218254      -0.838765224927565      -0.140957451506125     
 -0.436439948565939        1.48105646262727      -0.374977536318680     
  0.891901951686597        1.29860368101427       0.375757005740248     
 -3.543226840838025E-002 -2.343036174534781E-002 -6.437742511891875E-002
  8.028001172328410E-003  8.118186062900368E-003 -0.288702008377547     
  0.480581879070143      -0.559160367632197        1.10129686750444     
  0.392019592035706      -0.417198463033082       0.570231443010612     
  0.187149598219536       0.247789224984038      -0.248326236028598     
 -0.335418743325035      -0.287800498993070      -0.373584489923766     
 -0.660922381112030       0.935037828548551      -2.472233834499881E-002
  0.248954388082098       0.246630718016042      -0.700231523798782     
 -8.890628328114558E-002 -0.183885562465647       0.243604794388671     
 -0.156194984790148       -1.64748544448802      -0.129851057733592     
  0.714567534121664      -0.640676146688928      -0.108282330577312     
  0.373887908112775      -0.630613371165980       0.409136817615698     
 -0.231023276899300      -0.395140995491995       3.414596236761716E-003
   1.02695071370532       4.324749125640176E-002  0.241039798714131     
 -0.509196344559867       0.254751611055339       0.395814146062287     
 -0.204259556350789       0.946319116622250       0.632480928616406     
  0.592885538603581      -0.228926693243212      -2.296883293617698E-002
 -0.257784190452661       0.231332551381452       -1.17548134650518     
 -0.248582712543176      -8.532057752732300E-002 -0.335674649084243     
 -0.224595141263297       0.105086194944518       0.405868337696513     
  0.186113280809716       8.533284365611200E-002  0.469392695418484     
  0.346260189292084      -0.318352532931332      -0.424670201588805     
 -0.976772437704418      -0.157537369599206       0.153298728257393     
 -0.852888443863175       0.335248309949268      -1.455216908140368E-002
  0.159755842981783       6.794642988936980E-002  0.234779847186520     
 -0.207530484616965       0.509362327591415      -0.324735815329559     
  6.959583459708386E-003  0.113034827899396       -1.02576289882846     
 -4.683267220868758E-002  0.145144051306679      -0.290005050813606     
  0.655943737212793      -7.563717695067074E-002  0.389849340623127     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.75987363747867       -2.42144561297987        2.33351291312656     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.48454164718692        13.5320818050413       -3.10446602794097     
**************************************************
     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
--------------------------------------------------
  1.971072852210862E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89261063942886       0.265969141110372       4.381894688414876E-002
  3.966795892208057E-002   8.09315695352938      -0.101260037583765     
 -1.584827734999338E-002 -1.628075841373365E-002   7.80040968296804     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.478746836394656       0.795135497022310       0.104308478489464     
   4.51771180061699       0.927741314172580       0.102387794886689     
  0.688184597802254        4.69591742622690       7.881274421092138E-002
  0.234405999166574       0.183831181146808        3.95878835460176     
   4.44725772712881        5.03560233006606        7.69693911431609     
   3.95697246035023       0.727953290884969        3.93625824027551     
  2.396904175094959E-002   4.44203195351754        4.01921641025571     
   4.19272820930947        4.66005325415405        3.91805396576838     
   2.36791663207374        2.86517307299725        2.11290369855891     
   6.32209428791618        2.76427200064953        2.09084754760031     
   2.25209568416358        6.62136036003700        1.92750851638734     
   6.18465752507040        6.79663522246311        1.97849415779195     
   2.34938101122561        2.73573474443231        5.99330994057316     
   6.23229052509735        2.82031834443799        5.87987283152782     
   2.27979733697516        6.72981583005491        5.82294780425266     
   6.23606154817270        6.86923131573765        5.93198735416462     
   2.58209824170949        2.50067869478211       0.163366304121876     
   2.04172865501542       0.378993182859036        2.37967874657996     
  0.385725054330242        2.89884724596467        1.97043561477345     
   5.99533020868808        3.18881320682177       3.821709036173739E-002
   6.64266032241857       0.967221619419458        1.73695029171962     
   4.24061440552216        2.58711743113463        2.36631526493625     
   1.80676462230178        7.02087339482801      -4.663473947988855E-002
   2.71302274672111        4.86113219185191        1.62718302764741     
  0.168552990457451        6.24406802575684        2.30416942053842     
   6.61601081603010        6.42491938270610      -3.867933002184838E-002
   6.00111673461482        4.64888369573356        2.28103256490196     
   4.31503362777352        7.10633266375901        1.58012834492963     
   2.22477578868134        3.01700580787181        4.08700108093921     
   2.05569387528621       0.586802061298064        5.68143602756031     
  0.336305792131310        2.88068370104673        6.14302084464004     
   6.54384568221378        2.40884269442779        3.99826804133954     
   6.49022930422655       0.991437457908680        6.43494216760158     
   4.36685374319455        2.47182651923289        5.66382887113170     
   2.81726374107285        6.53501778913404        3.94087376882941     
   2.60130931213530        4.84437818156022        6.16319479269476     
  0.333714581544428        6.30748351848627        5.51233575958344     
   5.96045359857245        7.17216036659686        4.05112393125512     
   5.91655214394075        4.67893733580553        5.58105898480155     
   4.28105372644318        7.11599782779949        6.21004294156935     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.351219676086     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.169128150958128       0.848981442414285      -0.328509683175268     
 -9.268051785940569E-002  0.372804046730047      -0.210838563083944     
  -1.33052471901242       0.147361761842468      -0.278834836163221     
 -0.720264834126294       0.687992614882526       0.237652987448576     
  0.671203027604314      -0.454539252175940       0.739427158387425     
  0.608410562662911      -0.742320329106944       0.567696331578209     
  0.498627128896279      -0.542818229567667      -0.305011097888578     
 -4.705496502151565E-002 -0.312194903241620       7.170879673258999E-002
 -0.555972329521448      -0.804100779238181      -0.202130444920520     
 -0.553504965133326        1.28765573255941      -0.666037135103109     
  0.731908471890793        1.75930569717794       0.423221022429743     
  0.332546678301575      -0.174938708453163       1.250751851039795E-002
 -1.714928163158965E-002 -0.310818281242490      -0.316534062707046     
  0.466354850884028      -0.827333860165274        1.35891196211458     
  0.547033343991762       0.393787361204859       0.443575841094906     
  0.251250895615728       0.301519587028237      -0.349526204521514     
 -0.389079206581779      -0.226132627480070      -0.295380894753351     
 -0.592795003703988       0.909708558722886      -2.328579835457096E-002
  0.611842834739499       0.363990337532176      -0.769165833552619     
 -0.103117998692865      -0.393080519261804       0.270623357128930     
 -0.599300455528809       -1.29319309297371       4.281644324889852E-002
  0.619805045593153      -0.780276491853433      -0.141692316071735     
  0.540645432802481       -1.12395112043225       0.165920929953943     
 -0.520466189668770      -0.752173092543043       3.686033017428614E-002
   1.01118013030626       0.108692145694618       0.131095267220787     
 -0.417009308737415       0.247342072447727       0.742902334124674     
 -0.153126395129957       0.699192075316917       0.701786932654997     
  0.584519342624699       3.789627268245139E-002 -6.970301526016441E-002
 -0.237317894764361       0.281718653473026      -0.998749951883926     
 -0.312811011895801      -0.362306122846310      -0.367030734334269     
 -1.610795313663349E-002  0.446276225675448       0.240290505950448     
  0.227925186723216       0.188471360939814       0.500931694343954     
  0.251943787326833      -0.643779944757367      -0.286245134725566     
 -0.784527263855096      -8.735635846892770E-002  0.185644472995606     
 -0.843642995305572       3.614353297727287E-002 -9.388567482695812E-002
 -6.366802302703609E-002 -2.430812916493525E-002  0.240993346343453     
 -0.344082121183340       0.399896927565114      -0.265119913141291     
 -6.989996458604896E-003  0.237036246447660       -1.07994529755480     
  0.124098712340271       0.186071840493582      -0.510484069090954     
  0.475132350295309      -9.484248179679794E-002  0.441704976475003     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.86795883765998       -6.58057493065719        4.68535253534791     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.21680576624466        12.4600672179661       -2.60026659878537     
**************************************************
     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
--------------------------------------------------
  2.050133981916126E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89636703966457       0.277543099037791       3.730689466465967E-002
  3.969458626649185E-002   8.10122597536995      -9.496870208838708E-002
 -1.584755648127170E-002 -1.628001787334102E-002   7.80005487649479     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.478998946505707       0.782061831343213       0.109032620921158     
   4.53375649096475       0.935118750710744       0.101692777516929     
  0.684472208109732        4.68749615796499       8.931212721322714E-002
  0.234488856951772       0.192326553844103        3.96538861702875     
   4.45700950933559        5.04113246620917        7.68631050128736     
   3.95419566188422       0.732821236867444        3.93132509388735     
  2.143214167459694E-002   4.44233148065012        4.01593967857424     
   4.18696599718753        4.66518582922558        3.92042719382362     
   2.36339571004881        2.86853175889960        2.11199961077758     
   6.32922175353585        2.78879919461600        2.10093588740793     
   2.26603593356366        6.62076704351533        1.94346091676686     
   6.17335304883985        6.81236082198851        1.97570821760999     
   2.34238499868810        2.76547284199611        5.99576543689665     
   6.22094174628975        2.85263713073741        5.87243386139306     
   2.27646372688140        6.71442457716379        5.84129486042467     
   6.23602995468969        6.88180236712904        5.92366132799633     
   2.59286012268158        2.51124741824135       0.159903747872755     
   2.01737808740043       0.387287471962536        2.38585251944623     
  0.369220656049658        2.90560278092933        1.97582112886856     
   5.99394771104217        3.23332597625956       3.523025273315164E-002
   6.69505488365718       0.944198973306253        1.73836479659151     
   4.25835271072250        2.60588942678666        2.37186402908211     
   1.80692298360632        7.03868962879865      -1.625942587367995E-002
   2.75684081311943        4.87824828211411        1.62632094871644     
  0.183665161488498        6.21796341144287        2.32834369301255     
   6.61385510403108        6.44065152130609        7.72297651865189     
   5.98978292413582        4.70037383287539        2.26995210961071     
   4.31978480287890        7.09564466016587        1.58435872661455     
   2.19518513439663        3.03874201943662        4.06710862441248     
   2.07447914718123       0.602420314127688        5.68777955350516     
  0.316647835560596        2.86278881911176        6.17847320376733     
   6.53217938669578        2.42147677290027        4.00141136358826     
   6.49528863163180        1.04720568244892        6.40137445191814     
   4.33117888195702        2.49027344384489        5.65292186407869     
   2.82873679837564        6.58455969757509        3.97095559825785     
   2.61895443597685        4.86405542888017        6.16235831616492     
  0.332380854019032        6.32498531981020        5.49875345674628     
   5.96129775764440        7.17645892730728        4.05570728321296     
   5.89043688587867        4.69883014774160        5.59262954854333     
   4.32941709490344        7.14015268858714        6.23292240533086     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.187229755509     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.199156174229293       0.977185868976575      -0.492960583350478     
 -0.121365732188616       0.381708824856864      -0.364714743329290     
  -1.39388581273531       0.288000991795388      -0.180530682426997     
 -0.711499834274752       0.557576491950670       0.266999814182541     
  0.745037363507069      -0.316705925075466       0.921555608928361     
  0.582067721368618      -0.733237359430010       0.756087530731895     
  0.391514114902807      -0.362600561816262      -0.228385573282648     
 -5.868497798406282E-002 -0.178231332496724      -3.377430097463557E-002
 -0.375654417578669      -0.765738177144430      -0.283635215451370     
 -0.637636739695540       0.908267479452586      -0.881860003018703     
  0.525250795617516        1.98851615602905       0.401312175758906     
  0.810300266389490      -0.262445977964716       0.140078490140266     
 -8.000170535617310E-002 -0.603050141000368      -0.404977521648481     
  0.410907014183225       -1.00804383802920        1.48049625423327     
  0.582023467666542        1.11550989277679       0.312635696349106     
  0.381202693934944       0.333129232603919      -0.494709564187210     
 -0.423893590357814      -0.174975847426924      -0.178104769632313     
 -0.356036013173392       0.755406648633402      -9.008791779641764E-002
  0.750884492003078       0.443226076919719      -0.803535211397765     
 -6.123536835595987E-002 -0.624233047964161       0.286033807897954     
 -0.994377019128990      -0.781537912603454       0.199044677306932     
  0.416967323190414      -0.843911364318432      -0.164740685560923     
  0.657967252064794       -1.40136166546989      -7.286680734358347E-002
 -0.764094537094062      -0.901111045046619       0.126495138165105     
  0.855091869590196       0.153818949802455      -1.655506364281030E-002
 -0.276610371534973       0.165335535386384        1.06079484978455     
 -6.533199026495556E-002  0.399194505433787       0.715772703093293     
  0.433527571227133       0.309733392050295      -7.743861357208173E-002
 -0.194910703834884       0.309611093730506      -0.707204867588637     
 -0.349602067850899      -0.576454721618378      -0.328635099923339     
  0.237909554524509       0.713385087498176       7.895719503790283E-002
  0.246455891875824       0.325572958578882       0.423622273129814     
  0.146569959788803      -0.874306065125227      -7.376248997664096E-002
 -0.462295912392894      -8.016422010243902E-003  0.206949742714342     
 -0.736740817351650      -0.283319450673738      -0.196647208601314     
 -0.255788579238627      -0.157643480251846       0.190175722012103     
 -0.434346462831577       0.261693751031290      -0.179835656742962     
 -5.717276342563972E-002  0.319722073644811       -1.07713087186917     
  0.246583040260585       0.197118476115640      -0.686012006427174     
  0.208171845923249      -5.056042526983569E-002  0.445029058114953     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.24804017748394       -12.0812802619964        7.16285570638449     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.45524800518413        10.9777538488750       -1.82394269192384     
**************************************************
     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
--------------------------------------------------
  2.050133981916126E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89992507376127       0.289030260263859       3.222453276432570E-002
  3.972600936063932E-002   8.11010620120820      -8.909299712868640E-002
 -1.584451114571370E-002 -1.627688943412469E-002   7.79855598393946     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.478898737933834       0.770589570957163       0.112282234459713     
   4.54885635480233       0.942666587368424       0.101575725141847     
  0.677818907129033        4.68044231265296       9.830723318348880E-002
  0.232590693400631       0.202231405387172        3.97059323152795     
   4.46847014524807        5.04634167592011        7.67590021306535     
   3.95232868428108       0.735808151964865        3.92805035262689     
  2.019040357502587E-002   4.44345912756755        4.01016016112403     
   4.18042623170255        4.67125332797235        3.92254588271370     
   2.35575066195304        2.86876521848408        2.10813422015534     
   6.33526933966791        2.81593315367009        2.10790627229761     
   2.28212053488054        6.62917528745727        1.96038228618987     
   6.16725746742786        6.82604482441547        1.97510257248754     
   2.33447052460383        2.79337697525924        5.99511578778754     
   6.21158111408098        2.88258575673132        5.87131591562536     
   2.27607929043972        6.70411438382576        5.86091726935701     
   6.23861625295071        6.89738289156976        5.91284629696144     
   2.59706049764141        2.51932507596985       0.152517514883692     
   1.98435773593229       0.406934502814081        2.38769169980142     
  0.367327775458938        2.91930631390514        1.96788643758627     
   5.99112262080263        3.26725975178388       3.691713659742352E-002
   6.73265195595827       0.907432017462939        1.74175883869373     
   4.28222595737441        2.61385198761180        2.37253467325667     
   1.81624411006382        7.03389741566497       1.717339898000201E-002
   2.78905630109492        4.88720205799209        1.62553339741887     
  0.209773197036040        6.19618271894736        2.35136661772909     
   6.62613153034018        6.47618744325479        7.69725310749736     
   5.97880861045314        4.75648420158943        2.27116186400875     
   4.32841886217460        7.09085960134831        1.58658303990346     
   2.16139755914799        3.06620325785383        4.03828331471081     
   2.08976218040771       0.615054410356842        5.68952844475691     
  0.303268070149480        2.85417886893018        6.21377444055608     
   6.52407884378774        2.43846785257677        4.01181545245145     
   6.50118488232289        1.08634589150263        6.36038032180482     
   4.28394241916893        2.50768279854982        5.64524892831510     
   2.83033052009795        6.63017704744326        3.99746754654524     
   2.63179043861539        4.87772268720068        6.16412529473850     
  0.323570259078826        6.35141194329615        5.47861963902588     
   5.96195388792182        7.18270054444188        4.04898944780101     
   5.87380665248810        4.72508283662753        5.59953170308602     
   4.37827519946048        7.16233967689339        6.26007899678765     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.103053250823     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.263097067578838       0.927002758837115      -0.603375554276276     
 -0.145565247607513       0.369735161246389      -0.466964020057751     
  -1.36861241640275       0.451574490512783      -7.319679046230922E-002
 -0.723710779318711       0.413323124932012       0.314436683061495     
  0.698773213212865      -0.133091461674186        1.09845428534460     
  0.564561363671228      -0.706513828479328       0.889610655346317     
  0.313321988284082      -0.146018307517805      -0.133353199204850     
 -9.238937431030401E-002 -6.495687404989585E-002 -0.129797596653356     
 -9.742233381095800E-002 -0.719917340942774      -0.395285600463095     
 -0.693710784788127       0.528091998195852      -0.954791322299378     
  0.335523430195277        1.92472043415741       0.307521328988031     
   1.22288696749976      -0.268632133475459       0.251844525449341     
 -0.178879021176776      -0.858895593291956      -0.481680104980198     
  0.370172576340066       -1.12266237625483        1.46260866513522     
  0.505046161876136        1.62815150716235       0.192204125866827     
  0.562040501960717       0.334080351521842      -0.586978947332128     
 -0.422926774116360      -0.159526167870729      -2.510469964723406E-002
 -2.571857935074394E-002  0.554967496698296      -0.175492165316251     
  0.645846224567063       0.430428676952564      -0.800858791193498     
  1.140540083436352E-002 -0.826914781655318       0.276809893504666     
  -1.24067685793176      -0.325180692283225       0.268285195285443     
  0.126050307843581      -0.839673066179158      -0.172667557312034     
  0.636188950692240       -1.37042900289627      -0.261703053147381     
 -0.928398114882476      -0.832418204542459       0.258280523719899     
  0.633043687293675       0.198130945641339      -0.165632994247122     
 -0.138816331048700       5.536799785606103E-002   1.28351141143786     
  2.581787788844535E-002  0.143374036693422       0.638894857072132     
  0.268347930476575       0.528706636326358      -4.650517299899385E-002
 -9.340153421720372E-002  0.295488233033577      -0.346746716006933     
 -0.382825789467225      -0.651956569373452      -0.244694788028401     
  0.459227066766470       0.875383421322549      -7.178086230156014E-002
  0.263177602709660       0.465893654263949       0.240127673201365     
  4.922861401995089E-002 -0.973124105493927       0.175860398135572     
 -4.929118250422124E-002  7.822524824558162E-002  0.209609283849876     
 -0.581099494092302      -0.550202918172823      -0.364807386969557     
 -0.380778788407247      -0.301004744900236       0.109899530122005     
 -0.423425906943093       0.116865388538950      -5.606475050878598E-002
 -0.145604939839366       0.388948898950786       -1.02843948989327     
  0.299679845681499       0.116560189552697      -0.781824925639905     
 -0.132977034371404       1.972473554934847E-002  0.381714630921354     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.33004523435427       -17.4514497796098        8.50112268048477     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.65425882389459        9.41555507892210       -1.28429430620187     
**************************************************
     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
--------------------------------------------------
  2.050133981916126E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90334270252972       0.300530580954512       2.864390665505619E-002
  3.975399431251481E-002   8.11924215926463      -8.089969765095004E-002
 -1.584071464287352E-002 -1.627298932913673E-002   7.79668737217331     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.479793874240790       0.759722571118580       0.114866332242160     
   4.56246074861774       0.950909939179640       0.102311240750186     
  0.669587779297850        4.67447155308172       0.107806915994882     
  0.229784195051725       0.214105853050729        3.97500775118943     
   4.48103138450416        5.05227769534958        7.66773796602641     
   3.95026301526309       0.737497165182513        3.92684261233982     
  1.969355211684492E-002   4.44480881797178        4.00357029807656     
   4.17384447528566        4.67707148068940        3.92716474817691     
   2.34848320471491        2.86457634432761        2.10317226436762     
   6.33893884734522        2.84596735800940        2.11282047867139     
   2.29915802355666        6.64608200497044        1.98196038280952     
   6.16883383791714        6.83813931551216        1.97741093451080     
   2.32639545139944        2.81877003682375        5.99257409515306     
   6.20219867270786        2.90882093017788        5.87782450871508     
   2.27669773608915        6.70181435036385        5.88258635555980     
   6.24320923124784        6.91520119187378        5.90223589996351     
   2.59512260509556        2.52388602646623       0.140831876829918     
   1.94975375742850       0.437014673961324        2.38407605223445     
  0.377447637431976        2.93703491398676        1.94716833709035     
   5.98405647763476        3.29041927381217       4.504608803579542E-002
   6.75265423934985       0.862769158397372        1.75306569906692     
   4.30694965199867        2.60881932113990        2.37019339152743     
   1.83359921953616        7.00692108220813       4.748518189331934E-002
   2.80819995082380        4.88880492798224        1.62709061012038     
  0.247069184316041        6.17475315497458        2.37094142812733     
   6.63696413741352        6.51276694465542        7.68579629859064     
   5.96751431138579        4.81132864166100        2.28911535580158     
   4.33748565236857        7.09835410201159        1.59072191292006     
   2.12638847577382        3.09834712913295        4.01032288731607     
   2.09789608574039       0.620293740119818        5.68536824270117     
  0.296365740144126        2.85729612919441        6.25032812613162     
   6.52449196718966        2.46073885544364        4.02927143942733     
   6.50544473901424        1.10383364076210        6.32233698324189     
   4.23250806691285        2.52632733121794        5.64133917591781     
   2.82005614616034        6.66457929782217        4.01722500994316     
   2.63898486619078        4.88493976238161        6.17097122697849     
  0.307023590728578        6.37976949157609        5.46055251898365     
   5.95857125807039        7.19349472344169        4.03820981086369     
   5.86722289739806        4.75688520586017        5.60189311208517     
   4.42695940304595        7.18586796367530        6.29462519832469     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.126828922475     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.304340564394717       0.745159574741086      -0.617382335625363     
 -0.160591763800475       0.329519331730563      -0.483894901541685     
  -1.25528124481457       0.635233652141332       2.813966994423696E-002
 -0.773219099053711       0.255082141477624       0.353815632482653     
  0.526131934964530       0.102756733811927        1.27826104341933     
  0.579532770121973      -0.697009451068955       0.957770130496662     
  0.263973286819055       7.674569555116323E-002 -1.299663561069085E-002
 -0.158685132671371       2.115408252874718E-002 -0.220851520907920     
  0.158560214058432      -0.647843503374674      -0.526358335752811     
 -0.694422232737067       0.178041547957259      -0.897311816432889     
  0.184616697439957        1.58341749277800       0.122946278415547     
   1.46215322669855      -0.171791725336211       0.321396111171486     
 -0.339965724828808       -1.03531922820620      -0.491721228566107     
  0.422853860943380       -1.19414510183493        1.34261986612789     
  0.377015971258042        1.84858450814238       8.768321618769565E-002
  0.787755255111430       0.315621026940213      -0.571311376323194     
 -0.383900515489644      -0.183023590909650       0.163048997059666     
  0.305291745571534       0.348486949041500      -0.255848572856586     
  0.374292293789512       0.338487189356692      -0.740087806567117     
  0.101491218504882      -0.987634744148786       0.235291230267862     
  -1.27010951590342       1.104477839401964E-002  0.193984653643966     
 -0.175774862596071      -0.763480610575647      -0.144819322635040     
  0.492150904913424       -1.03339129156832      -0.410803827281469     
 -0.964068976007590      -0.620930109867849       0.404534627571001     
  0.376150572426618       0.278115492311070      -0.282916975534630     
 -3.023000333171699E-002 -6.413082165408285E-002   1.38917601122917     
  0.114744775367443      -3.732125654795652E-002  0.461459437282007     
  0.135144384212212       0.640237857115308       1.341765618850911E-002
  5.620035831848442E-002  0.217499500764325      -3.387604950851891E-002
 -0.404456523092254      -0.641272910377579      -0.129836006861752     
  0.602492027015316       0.878607309349182      -0.215797413119665     
  0.254384272137717       0.590024054964248       8.472239070778841E-003
 -1.165521641014508E-002 -0.852275830013777       0.388935288349052     
  0.372762848509923       0.133662639002373       0.171245547617778     
 -0.394893234896124      -0.700765906371870      -0.463385364142334     
 -0.424523953990764      -0.342707674653579       5.916184885870054E-004
 -0.359630314152138      -6.385248735832764E-003  4.410295571220393E-002
 -0.226459724331617       0.438072052074700      -0.937301066889335     
  0.290291220370720      -6.069337996718249E-002 -0.775660599044317     
 -0.535472293997178       8.007940274742872E-002  0.249149248184391     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.18383784007335       -23.1996916658485        7.62105438132135     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.94331693851619        8.00235516500675      -0.555404549509459     
**************************************************
     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
--------------------------------------------------
  2.050133981916126E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90790015047521       0.311754331554174       2.443687666268283E-002
  3.978247272031960E-002   8.12866579355694      -7.225659906023624E-002
 -1.583891119946462E-002 -1.627113667186121E-002   7.79579973012266     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.482528951855202       0.749742787816433       0.116110923684213     
   4.57522008696109       0.960247056088366       0.102261370722906     
  0.658671148950960        4.67053131780939       0.116452594672546     
  0.225893583210710       0.226091937877667        3.98083345057936     
   4.49471522775998        5.05894316750741        7.66226242011687     
   3.94934230137418       0.737822564685870        3.92650157060055     
  2.024545396816421E-002   4.44649497741921        3.99825390496118     
   4.16671879661239        4.68259077121542        3.93114042655468     
   2.34266551858683        2.85785807247507        2.09546220814441     
   6.34294714341719        2.87649022152305        2.11532033827129     
   2.31719372072689        6.67044064266633        2.00521043575086     
   6.17786620890224        6.85042582435563        1.97979284745290     
   2.31641443031187        2.83794516723634        5.98760780013826     
   6.19709934998928        2.93083008907701        5.89096707549199     
   2.27789816378961        6.70910805436330        5.90462600921808     
   6.25211444723647        6.93294093507837        5.89105331112050     
   2.58833244358434        2.52251986173074       0.127526347239766     
   1.92024348226790       0.474742063061480        2.37677193438988     
  0.395805160602386        2.95769936603416        1.91432061599879     
   5.97828520979008        3.30083324760918       5.619928195972329E-002
   6.75606690727010       0.816470624628068        1.76997497044803     
   4.33164518034180        2.59189092146910        2.36123943793758     
   1.86054838035138        6.96225632214931       7.394318095775933E-002
   2.81547216258948        4.88099774221007        1.63366517982726     
  0.290268161462065        6.15632669724716        2.38302419442943     
   6.64796307850489        6.54768212906332        7.68971544635140     
   5.95698099086649        4.86283260272437        2.31496165189267     
   4.34455715764931        7.11654685007981        1.59308524316173     
   2.09021709664159        3.13802804119095        3.98474050878121     
   2.09742275958454       0.616412291779976        5.68172809315995     
  0.299738400688176        2.87481045806284        6.28328015695668     
   6.53358009284201        2.48640208573728        4.04446387077483     
   6.51248167476318        1.09980772214660        6.28980519260841     
   4.18700039347466        2.54853386380505        5.64123908607375     
   2.80367196792631        6.68907816299490        4.02894737909281     
   2.64341820663492        4.88225259228534        6.18022533830517     
  0.283392611536776        6.40862032710539        5.44613200573093     
   5.95045181655534        7.21223842704045        4.02411738331902     
   5.86646306780701        4.79390306936265        5.59452537568222     
   4.47012925934346        7.20877074870477        6.33460515627645     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.232113138940     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.307028387791817       0.504412918359670      -0.527602387337343     
 -0.174750560571339       0.276842303023736      -0.415413421716431     
  -1.02653089747747       0.833911402169892       0.131223451651431     
 -0.841214372311065       0.114265645179334       0.343175382432831     
  0.243741242616178       0.340315979905632        1.42219561405254     
  0.632758041540078      -0.674163224214747       0.959313548991928     
  0.230170470516879       0.279620306804104       7.732658240786809E-002
 -0.255650868651202       6.750364791448105E-002 -0.289907558283727     
  0.375765253017820      -0.553608290458571      -0.635246106736383     
 -0.666692040383317      -0.107215480746394      -0.787032669467459     
  6.036370438136572E-002   1.03919430402511      -0.134723538416481     
   1.51226148755381      -2.385345574813779E-003  0.343114334529858     
 -0.478178129032333       -1.09009022742488      -0.426000067655264     
  0.518548765432043       -1.22525568253164        1.07729496846920     
  0.287059541345103        1.71660944797190       5.169283270045276E-003
  0.898984736025287       0.306611665977401      -0.422361863276718     
 -0.317680419117886      -0.242138654333970       0.332396826502552     
  0.572296341580004       0.167998084906520      -0.304951510037375     
  1.159993462987279E-003  0.189394194725990      -0.609659307553281     
  0.191343439629654       -1.06160418804836       0.170754737146324     
  -1.10396184548780       0.229846727775584       2.821539032965079E-003
 -0.463848387597727      -0.647714123054018      -6.559346355853418E-002
  0.256194325022956      -0.488449534387229      -0.544179747137217     
 -0.866882178830108      -0.330576362091236       0.523218950638359     
  0.127679066653871       0.383378496355955      -0.321890096157628     
  3.468271385167059E-002 -0.171618004328202        1.32468680626198     
  0.207790056494017      -0.161347875412547       0.226226910649860     
  5.316963841076229E-002  0.648107254093782       0.106616862577802     
  0.266308425281001       4.383442346765542E-002  0.200510074820070     
 -0.408376025387607      -0.553031307222444      -1.503048074855722E-002
  0.614349174909726       0.717514887806505      -0.362004995547821     
  0.232705107812051       0.683503814834692      -0.155998533591651     
 -2.699956024233074E-002 -0.535756702273622       0.535863995374076     
  0.711235138290536       0.107309849678455       8.155766193544199E-002
 -0.223336558360404      -0.733290025412872      -0.474519382263397     
 -0.432515517067082      -0.189276536090943      -0.118245877604251     
 -0.200611056727572      -0.105383648091831       0.130743070347939     
 -0.266734316170834       0.456958358653530      -0.804123965453890     
  0.284257580283121      -0.314060517272865      -0.629483221446308     
 -0.888258208620960       9.747262932671830E-002  4.634091145597168E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.25726434334439       -29.3776251481561        4.20609310256372     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.38355218654691        7.23279031181202       0.725391056239962     
**************************************************
     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
--------------------------------------------------
  2.050133981916126E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92893036168935       0.354555756128353      -2.014302720628861E-003
  3.989698006020816E-002   8.17653909988248      -1.342591579550972E-002
 -1.581397568912134E-002 -1.624552070027425E-002   7.78352664877516     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.508522347598180       0.706268524624288       0.114006767904312     
   4.63602223019920        1.01192750564723       9.760236773642444E-002
  0.583777257094125        4.67798248479607       0.176227798968925     
  0.181894667002629       0.290954294335125        4.00452407809088     
   4.55497957620477        5.10770904714727        7.67721282423795     
   3.95985861316330       0.715677283764487        3.93902868736316     
  3.755491257899135E-002   4.46804447848255        3.97060545142941     
   4.10711121172528        4.70797684522458        3.94372882631140     
   2.34741453256139        2.78119909335701        1.99139673296574     
   6.31636541516868        2.99751492057073        2.09606692539179     
   2.41039662829369        6.82817427969278        2.11516806057895     
   6.31957372694154        6.94567306012086        2.00418650255238     
   2.23549257954338        2.85375113848152        5.93344663678213     
   6.21547951512063        2.96145880387104        6.00124944318793     
   2.29983103015915        6.84669597229904        6.01623788932555     
   6.31675945102057        7.04747781557183        5.82883400617882     
   2.50208824635281        2.38631566500402       0.119906326604880     
   1.88703440429612       0.687459226581122        2.30116704786217     
  0.384993862390458        3.00892376530007        1.65432214758975     
   5.95993409890100        3.12256190173354       0.124846197366439     
   6.62667173433721       0.634209783672465        1.79084839628941     
   4.28440257797795        2.39182782550747        2.30187096073507     
   1.96586467126103        6.73031523794628       0.109339712627841     
   2.75655037586485        4.79932051622789        1.78509859086186     
  0.480650043364240        6.18096394641333        2.39756342059267     
   6.72208729657615        6.65956613240865       9.061088682909732E-002
   5.95540522181028        5.08189104881504        2.43596421588698     
   4.31423707069078        7.36418976063582        1.64293191358091     
   2.01299016958542        3.25428505959703        3.94105598118749     
   1.98069899449348       0.584922700562264        5.66578614035884     
  0.441682159896271        3.05836654254837        6.29179710527852     
   6.63521500734640        2.72946191963884        4.06257073636832     
   6.54017066918139       0.896554898863067        6.22914531744149     
   4.11984951712741        2.62547890045344        5.63626689158807     
   2.69338391658704        6.68023298954590        3.99118604191412     
   2.62138104371563        4.83470455613981        6.17207883800530     
  0.165995375082072        6.53275760529807        5.44226880609067     
   5.86901783266522        7.41793533995861        3.92719472049312     
   5.94581003328207        4.99564269118761        5.53968450608836     
   4.48981389044922        7.24727444124382        6.43967151488946     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.881521911688     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.122549863748507       1.521850455734545E-002  3.358400272251082E-002
 -0.644978571191242      -0.481541318383113       9.843183432885785E-002
  0.401875369542219        1.96725986091376      -0.346054567326331     
 -0.706348948085942       9.570594228640303E-002 -0.238917525702616     
 -0.890905941455064       0.893690826215049       0.927178547929589     
  0.512673938062716      -0.307466246280664       0.457313833781267     
  0.280865625822076       0.705752906561291       0.638160799663754     
 -0.357729025546146      -0.179135276764280       0.138472140894720     
 -4.192617871697666E-002  5.174098523804997E-002  0.285078660268655     
 -0.345794723590337      -0.648285985428412      -1.273588369521915E-002
 -0.549857816751090      -0.867144967875515       -1.56979028409651     
 -0.109022361633298       0.673886494574382       0.257878678661604     
   1.12637066425089      -0.533376886677889      -0.109711099430189     
  0.587591020139850      -0.549932510091189       -1.32625300697935     
  0.390194281870997      -0.842808580071586      -0.747622918192263     
  -1.10970920704901       8.215216694923602E-002  0.862242840722629     
  0.189452790375259      -0.141158624951538      -0.115458663368583     
  0.222663599742842      -0.354474803962048       0.172133488968616     
 -0.376830058586688      -0.914098270268293        1.17093533208853     
  0.136304612853053       0.295517122088085      -5.835781609993730E-002
  0.511156002168456       0.904104071690100      -0.445811862608720     
 -0.100763770864034       0.503924021753878       0.115200878644335     
 -0.192557368671756        1.60835463827398       0.232788934363472     
  0.352797508632612      -0.187000510938334      -0.161159442564218     
 -0.581467979446490        1.02007816506890      -9.790822981228738E-002
 -0.443747594484489      -0.470946814990117       0.384736414848066     
  0.132717056926897      -0.471989673440979      -0.780506637714551     
 -0.253310098834347      -0.549206523102458       0.422054260516549     
  0.697215344067624       -1.01140276443033      -0.191136553268136     
 -0.182251091455392       0.168166333545881       0.282979435844966     
  -1.21498921293043      -0.593933763767896      -0.540435592387718     
 -3.876290328369238E-002 -0.175605838706418      -0.281537708795506     
  0.344112936631802       0.622548184761495       0.300316974515719     
  0.583739992704207      -0.279549988754147      -8.627304072801620E-002
  0.362142685280917       0.298189718151005       0.494107637745026     
  0.201697186327525       0.717512231814825       5.895941152786973E-002
   1.01906290842465      -0.370744062724633       1.748678999232050E-002
  0.566681761871756      -8.021408768356426E-002 -0.175132609564264     
 -5.075638265300408E-002 -0.423626995003618       0.673409338845907     
 -0.526621954285202      -0.172809201301446      -0.723209338733692     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.97274906661811       -33.4723932967215       -2.81882154503243     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.6550917310448       -1.64180786838252        5.41803847947552     
**************************************************
     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
--------------------------------------------------
  2.038196403887177E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93080944482145       0.360635748105210      -5.989897225541611E-003
  3.990232830167101E-002   8.18166171271620      -3.715395940705975E-003
 -1.581065312699008E-002 -1.624210746915486E-002   7.78189130722416     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.517006938842851       0.698807277220815       0.114130499573045     
   4.64371746649954        1.01948244262560       9.730381479805267E-002
  0.570275429728347        4.68687944311140       0.188886674275037     
  0.168029476641031       0.304992805765215        4.00581462453884     
   4.55933757662455        5.11957834410975        7.68803931811985     
   3.96296984708089       0.708369751117197        3.94440183248105     
  4.205165091968578E-002   4.47342011807695        3.96637021199672     
   4.09269635501644        4.71051099191489        3.94497903011186     
   2.35065956343619        2.76214543610927        1.96904728459969     
   6.30817065400391        3.00598317252128        2.09056459533336     
   2.41965241219743        6.84194140683405        2.12055847017814     
   6.35038810221991        6.96875677798758        2.01413381803528     
   2.22634561509095        2.84723679581761        5.92151550423015     
   6.22360350376775        2.95494994510908        6.01442036390391     
   2.30653621423057        6.86580052674602        6.03040437735414     
   6.31819579285098        7.06913633688470        5.82480913930823     
   2.49202087995718        2.35015955214715       0.118630785022343     
   1.90356846397638       0.708004058088776        2.29194525094642     
  0.360858476359702        2.98316373024438        1.63241262930359     
   5.96878817499509        3.08013133235703       0.133738002525120     
   6.61516081719529       0.630259962071134        1.77539520924399     
   4.25060847713745        2.36094671397437        2.30175136046162     
   1.96879338737983        6.74332432824047       0.117584745314935     
   2.76526005639917        4.78237513793401        1.81049605165708     
  0.485124435617661        6.21304209469028        2.39670063892133     
   6.71635717473830        6.65069293436629       0.131252674933136     
   5.96351784481425        5.10040206004964        2.42893916523572     
   4.30417867601265        7.40341298121260        1.66696885042028     
   2.03504293378422        3.23113435353603        3.94218521585193     
   1.93898408842220       0.596250213286671        5.66875287834512     
  0.439196357135985        3.07362933927418        6.26307476633655     
   6.65496182373528        2.77853155350122        4.05475929301866     
   6.54869734821450       0.863967286950832        6.23393830302252     
   4.13650694712087        2.62112701534714        5.62733887550791     
   2.68342033448406        6.67552313092551        3.99060948556328     
   2.61567020379247        4.84738597617497        6.16415180175677     
  0.179127470131791        6.54314395250233        5.44311699070045     
   5.86433005910628        7.46084440285310        3.91233863778538     
   5.95887676005047        5.02251385181939        5.55781436721982     
   4.46814605734948        7.23483404787080        6.41700936766742     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.879573038197     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.521695241149334E-002  3.454914916143197E-002  8.152833543502938E-002
 -0.759816104403493      -0.709777367257773       0.100753147298311     
  0.521677539623731        1.82002638609951      -0.502352692688929     
 -0.521866810944640       0.111231791995813      -0.299773593511270     
 -0.822915692610226       0.857945156653196       0.768371136427175     
  0.280091177793441      -0.246259203286682       0.407951062764517     
  0.386458226871815       0.687783993676085       0.756937947000857     
 -0.182937352905578      -0.217436098069851       0.250480744712891     
 -0.201413211799738       5.509476763690119E-002  0.644812935571158     
 -0.294206083832733      -0.642528400042288       0.120580811380830     
 -0.549093899718683      -0.750300633229622       -1.50063695090487     
 -0.478973683521030       0.492197701402191       0.283983452562267     
   1.34012695653235      -0.469440627951703      -9.911625981575201E-002
  0.548738818211445      -0.337244391002704       -1.55880126581136     
  0.317857784874412      -0.953768166999486      -0.895901512791965     
  -1.00723627745315      -0.160120714966147       0.793141308208630     
  0.206929288498138       2.124702219454834E-002 -0.319243612433429     
  2.503018556655264E-002 -0.404344435885410       0.253483830372828     
 -0.117268871020999      -0.755972462262710        1.17422099612529     
  1.846408787190356E-002  0.585003391128129      -1.284343568601706E-002
  0.658151227597762        1.10806304766354      -0.422515745987395     
  0.256184123832615       0.688268268928799      -1.536316871775641E-002
 -0.179611912760136        1.45884848643260       0.345520068337765     
  0.256458654927453      -0.214081491498252      -0.395406366444803     
 -0.622584081749903       0.910090189968684      -8.602524296283717E-002
 -0.479247655404013      -0.434150954670225       0.213888500243623     
  7.860302624306889E-002 -0.513091272594675      -0.690809033319342     
 -0.211366671126787      -0.736328543931596       0.312884208139486     
  0.432252138209117      -0.877909803084761      -0.266573419708756     
 -1.610951846295655E-002  0.105694133512627       0.275388920470469     
  -1.27152366915593      -0.515396924156539      -0.317896222524004     
 -0.154539331200577      -0.428834216404270      -0.320657519104390     
  0.299535244469996       0.602561735794832       0.176072861198699     
  0.457880887088057      -0.235661972372478       5.494306311676221E-002
  0.395607085718299       0.395167461406744       0.507354057926896     
  0.269430298174803       0.575796669755960       0.176093367461730     
  0.710933771315101      -0.380016516294815       6.080518873603242E-002
  0.811938013689752      -0.259594265865176      -0.108060061039360     
 -8.236465828728742E-002 -0.261335961190248       0.616214512781666     
 -0.374753732595542      -1.243569341366536E-002 -0.558125747393964     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.31810923915792       -32.7838609764004       -1.46448916433366     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.7340031290315       -3.53217503188378        5.46012111265449     
**************************************************
     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
--------------------------------------------------
  2.038196403887177E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93264531149918       0.364620084526011      -1.159942033316336E-002
  3.990306545424435E-002   8.18527896430111       4.645047086007353E-003
 -1.580676845215073E-002 -1.623811678605465E-002   7.77997929782634     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.526153606967987       0.690223493009639       0.113551421385786     
   4.65026843695221        1.02465737930832       9.562749630362037E-002
  0.558215250684116        4.69735660123144       0.199742847429536     
  0.152963195899002       0.319556798414382        4.00613692323912     
   4.56242610035652        5.13065122237893        7.69865964546236     
   3.96618742378045       0.699786401337948        3.94874544048962     
  4.753198733603353E-002   4.47856860247198        3.96212722745688     
   4.07820803637756        4.71089379054428        3.94453165954757     
   2.35230631916700        2.74171086549692        1.94973599224928     
   6.29947348634649        3.00749215359568        2.08291001391031     
   2.42559896470438        6.84831852138647        2.11720328302450     
   6.38047605674672        6.98962046618227        2.02159437705898     
   2.22332796658358        2.83739525260796        5.90793738909867     
   6.23383502562155        2.94509450735136        6.02006493801927     
   2.31427233175125        6.87826293385578        6.04055378412660     
   6.31427797988816        7.08711236382414        5.82118767813746     
   2.48812678436845        2.31431296823991       0.110152786922774     
   1.92337787764276       0.721591098548441        2.28673376978127     
  0.333512156038227        2.94806412005901        1.62625446488125     
   5.98139217660249        3.04021088320282       0.142572574907296     
   6.61377805769084       0.643941448159949        1.75245416293978     
   4.21812509386393        2.34016434756682        2.29960988609276     
   1.96664908837053        6.77595702763972       0.131944788794720     
   2.78102791055316        4.76330003921958        1.82830019786617     
  0.479178559618506        6.25401096185513        2.39353094888456     
   6.70334201720347        6.63147636184129       0.171209167772422     
   5.97423059104917        5.10890113748118        2.41136978217921     
   4.29876452434566        7.43311681258260        1.69171092129431     
   2.06595498375750        3.19479775882172        3.93967544862144     
   1.89558927583863       0.613190174766404        5.67530584078127     
  0.418314168081588        3.08086895703459        6.23006391046715     
   6.67166734024011        2.82160518650875        4.03829269115262     
   6.56233106560165       0.837529783986811        6.23402244256457     
   4.15888713950238        2.61138273556273        5.61407284813780     
   2.67996893482131        6.67837078342694        3.99240315808846     
   2.61449111650896        4.86104228080394        6.15711358000511     
  0.196831840929342        6.54619000355960        5.44484622043322     
   5.87468572044388        7.49538556768540        3.89388800036322     
   5.96923555369403        5.04946756402444        5.58332808032731     
   4.44413501314733        7.21847863954148        6.38103412395612     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.987270044832     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.916145259008606E-003  0.110473507892364       0.102439154569925     
 -0.839269703172078      -0.902398025002767       0.108721000512417     
  0.588090681547355        1.50595476366282      -0.608157307404418     
 -0.310979433306903       0.104556705976460      -0.311942834194190     
 -0.705660746737527       0.774802383693071       0.636248431122833     
  6.847013885354822E-002 -0.212320680003101       0.326993536198107     
  0.474189917885051       0.656539649879518       0.871401075619092     
  2.025384074327256E-002 -0.221393096714928       0.351325314600846     
 -0.334208775574329       9.875960918320652E-003  0.921264387153111     
 -0.218796258302830      -0.637495682048710       0.226116286018377     
 -0.499156309238298      -0.526751539501512       -1.26994832319575     
 -0.797736053152003       0.380563172524949       0.355463764835261     
   1.23224255827521      -0.427929704467167      -2.308688874731768E-002
  0.522237861584482      -0.116624841659426       -1.67501275686476     
  0.181259233425050      -0.910551804860776       -1.01372213366646     
 -0.712218195252907      -0.448449192218291       0.649640230989818     
  0.179298906769659       0.220982020812650      -0.417080137027632     
 -0.124771600239306      -0.404467802745068       0.292032495929823     
  0.203404196381964      -0.421069634512782        1.00580407453896     
 -0.119365004643199       0.824292800349966      -3.660936062254432E-002
  0.662515966094688        1.09953105633777      -0.356050489944712     
  0.629536571554442       0.785303327960831      -0.132265836755812     
 -0.144450918749744        1.14705367389876       0.346358199236780     
  5.751034641422327E-002 -0.189645098040179      -0.599001813131308     
 -0.615576537402178       0.702946928862003      -6.657978800935374E-002
 -0.460391393356354      -0.345099124864919       2.380890938709985E-003
  3.448027432280870E-002 -0.495593945656516      -0.533712461661719     
 -0.124692060688217      -0.874486664940676       0.159678452704943     
  0.118397556916688      -0.640206357825279      -0.286174314867933     
  0.194272876133734      -3.569724463770427E-002  0.227485462031625     
 -0.979106134530531      -0.385708571835335      -8.618088776552696E-002
 -0.298089324861734      -0.624683880117996      -0.325369493634290     
  0.181328386103178       0.566239745785695       8.552528323493098E-002
  0.344194452054009      -0.176619402529907       0.205641862787030     
  0.392203652800583       0.400321538895144       0.398647608307253     
  0.263230514374656       0.412369016264024       0.281914028903829     
  0.372418377289447      -0.377156623107863       0.135602050024537     
  0.944152272898051      -0.359744859640068      -9.075320365736415E-002
 -0.102543910432831      -0.177558627079442       0.472490578522471     
 -0.245635830879024       0.209814340464063      -0.332819474019360     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.1183659540886       -33.8181135540238      -0.100605419053650     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.5173514555817       -4.99549262185501        6.17405145177239     
**************************************************
     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
--------------------------------------------------
  2.038196403887177E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93812228859290       0.370506785610803      -2.561205641448738E-002
  3.983892577217043E-002   8.18318147567662       3.131377036284049E-002
 -1.579201111000885E-002 -1.622295673320743E-002   7.77271583871467     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.560316955063127       0.667315075297103       0.113638959547818     
   4.65945789362620        1.02821045995064       9.672721155822540E-002
  0.521630094198507        4.74331658826974       0.225498930158603     
  0.101991795373837       0.378758196368152        4.00350303211077     
   4.55913169318500        5.16715065649782        7.75199093083346     
   3.97358113395508       0.662292636121522        3.96534421634815     
  7.841261651830021E-002   4.49145620972861        3.94603828712860     
   4.02993872772554        4.69490412443955        3.94969687355071     
   2.33788093009050        2.65266068467966        1.92051031209721     
   6.26141951573780        2.97863614379858        2.06893888800812     
   2.42882699747613        6.84516513490792        2.06704953692446     
   6.45053902544858        7.04557917254405        2.05846910286210     
   2.24657372543438        2.77809466040198        5.86449041658070     
   6.29230460416615        2.90250430894441        5.99379296282236     
   2.33636223691472        6.88037405436990        6.03521525197012     
   6.28131068750371        7.11511622056266        5.82550798339216     
   2.48665034539938        2.21347662319206       2.977709381461279E-002
   1.95725224615117       0.719098438911241        2.30474866420522     
  0.302612284660397        2.82311430217339        1.68838122807658     
   6.01047091121862        2.99025432486944       0.157087168867737     
   6.67406973294640       0.781302313451488        1.66135834570802     
   4.21227739620585        2.33731519333266        2.28429350840406     
   1.93470839206790        6.94733772766095       0.212485674699607     
   2.84775638175427        4.69567258748580        1.82460360914567     
  0.405227942879990        6.43319173096659        2.36927039119473     
   6.59374645093921        6.52958833235223       0.265616765361937     
   6.02214049707808        5.09101101902256        2.32437459434266     
   4.29310431315310        7.42283545749991        1.76774274139518     
   2.17730636405806        3.01732883707141        3.91223992400011     
   1.78408247227118       0.660206448999575        5.70041577761166     
  0.283117661391575        3.07040772296209        6.13912251330787     
   6.68305238243738        2.89882520587632        3.96806715674148     
   6.62018480648634       0.804903755876123        6.21924360225415     
   4.26063983493079        2.54967606097091        5.59157065440990     
   2.71078600447138        6.74075396914363        4.02943914280065     
   2.63961595287015        4.90460278991060        6.16572194402710     
  0.248277164620058        6.49144178467939        5.49412253176233     
   6.00825844511896        7.56093645784704        3.85531613520515     
   5.99491166812463        5.14157084064868        5.69944647322818     
   4.37078237097627        7.19671483150465        6.25398910323024     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.108790381055     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.542136440981503       0.781360679942060      -1.308753767044238E-003
 -0.675351377517164      -0.876655684195860       5.114120115763603E-002
  0.320314045593119       0.311774313736301      -0.909162649844703     
  0.446861167469558       3.907540594798618E-002 -0.216562120685316     
 -0.227421822278211       0.196833347529765       0.380429575562387     
 -0.188196311560909       1.874689237954351E-002 -4.256770110098636E-002
  0.230885999289375       0.454187860218193        1.11393379862042     
  0.661896574113636      -0.206581307275216       0.387379306991878     
 -0.163448091575424      -5.028032292300941E-002  0.964584200522665     
  0.137701995168661      -0.539430903238580      -3.880673986674176E-002
 -0.236986744663817       0.237623248395154       0.363107776051436     
  -1.59492177282043       0.319336650014856      -6.604829696420625E-002
  0.301794072854340      -0.425583531669640       0.452300603012580     
  3.301227377641831E-002  0.455482752943720       -1.20699285421360     
 -0.558783389389660      -0.374558189119624      -0.849888793830761     
  0.425736340639868       -1.11401248157872       0.352555479940519     
  0.126965479596616       0.806568165125834       0.196962496280324     
 -3.387273848511556E-003 -0.260889482426844       9.370146114653563E-002
  0.755721303735447       0.871283625047974       0.204116605640655     
 -0.399856342496645        1.09378099396515      -0.417040403837695     
 -0.206103044231414      -1.407237697495383E-002  0.260975533185749     
  0.967685260374650       0.481778369500145      -0.281291519588141     
  0.369267757006648      -0.517242998050060      -0.566189217217809     
 -0.763121255988961       0.239421572544215      -0.594424394721544     
  0.204076522016050      -0.375284935075505       0.191534125046342     
  8.510136372990201E-002  0.434594902217887      -0.591858148529402     
  5.235276513343194E-003 -0.396362542341811       0.389196697594093     
  0.259923126793020      -0.704157827832889      -0.282192642783982     
 -0.591094795791316       0.347192919958177       5.756075867591953E-002
  0.766669598379884      -0.681036773822350      -0.213706551009345     
  0.495975897100710       5.592569209243349E-002  0.387849744447415     
 -0.536233498756528      -0.709088738652457       6.130965723429957E-002
 -0.315952986842054       0.284361136813609      -7.017067815062555E-002
  0.238484728358161       5.804205559760582E-002  0.395802579298895     
  0.113097105698473      -0.258722371111582      -0.492450533386014     
 -3.385522039907243E-002  1.010506552963791E-002  0.255496306649405     
 -9.912273922822044E-002 -0.231668296041344       0.260005153796320     
  0.432481932862768      -0.247062470981864       7.849672715035283E-002
 -0.256492815689659      -0.347086283036005      -0.358426435598753     
  1.530771274860377E-002  0.824653683152475       0.297438435612383     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.1929034540365       -40.0608877608560       0.229853643075846     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.2540929253385       -7.39836357519992        6.75928286951140     
**************************************************
     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
--------------------------------------------------
  2.038196403887177E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94003820301443       0.370469097620483      -2.667249518179522E-002
  3.982056779848975E-002   8.18169370433735       3.680630434463822E-002
 -1.578726990865918E-002 -1.621808614998788E-002   7.77038225304563     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.568972741774452       0.662997425369849       0.115290895897955     
   4.65832799679400        1.02436741438877       9.937716788734652E-002
  0.512187305566596        4.75845114693533       0.228665328529995     
  8.993721221268988E-002  0.395415044965148        4.00202710032599     
   4.55865576807931        5.17685526024035        7.76840926472552     
   3.97442561260424       0.651043306338903        3.97202622817035     
  9.005564635926709E-002   4.49527709573774        3.94332137629545     
   4.01808032639527        4.68963635293790        3.95001053022603     
   2.32951632216906        2.62335814898573        1.92290177016928     
   6.25398396908299        2.96330224024238        2.06524548558938     
   2.42705996471953        6.84079081978208        2.05054575348230     
   6.45783690420931        7.06323231302396        2.06826787629143     
   2.25747012524426        2.75671119207161        5.85712647903975     
   6.31229155204482        2.89436312167080        5.97628868646543     
   2.33621051623054        6.87143032345419        6.02186089952615     
   6.27366792026372        7.11171435604320        5.83200747439015     
   2.48945042389845        2.20319072627072       2.441102340490982E-003
   1.95888722995833       0.704217999034595        2.31727481062366     
  0.323797899384567        2.80751645083740        1.71753274266578     
   6.00535455057921        3.00874075388035       0.148513274677475     
   6.69490439449372       0.826076259665644        1.64526942268335     
   4.24693986932657        2.35084524774799        2.27154408447914     
   1.92589463540306        6.98855894662349       0.224707118105044     
   2.85732512441157        4.68678114850769        1.80164349813534     
  0.386072728062312        6.48076802392854        2.35873127196543     
   6.55326384921585        6.50893518377708       0.267620543447707     
   6.03325952751849        5.07348312888375        2.30863072934185     
   4.30541727602918        7.39585943698262        1.78009682148472     
   2.19510771058860        2.97368284326649        3.90039443299981     
   1.77458326842021       0.655644414081801        5.70032773170694     
  0.253614847349439        3.06812934408764        6.12887895803067     
   6.66905443238975        2.89273578536423        3.95182501815563     
   6.62997781420890       0.806021696876075        6.21317519117986     
   4.29282452893318        2.53036465285966        5.60274500672355     
   2.72670583236775        6.76217797195734        4.03377415258750     
   2.64993098721321        4.91041384726486        6.17845955317831     
  0.249231979060944        6.46435709026249        5.52026941772735     
   6.06622099762823        7.56999364660627        3.84943173317140     
   5.99711280287373        5.16369442525873        5.72030037905616     
   4.35194238744308        7.21593519871499        6.22869374867311     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.029428918882     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.732339413268220        1.03269081815369      -0.114444039674264     
 -0.540427380832403      -0.691697195708571      -4.140139477715918E-002
  0.246369035588800       0.120063900671623      -0.952254507024162     
  0.651165455047304       6.367975785402859E-002 -0.170858582607882     
 -0.235808287333833      -3.964170410012489E-002  0.339405890323462     
 -8.573469700605447E-002  0.143395769315166      -0.123074759887105     
  3.873529242205988E-003  0.345742602222642        1.08249052935311     
  0.800601054043416      -0.241739447862180       0.313174196581710     
  8.088743522696393E-002  0.111611656002058       0.765746496426581     
  0.208917717607885      -0.412473104203175      -0.253113379415991     
 -0.128769211268411       0.335302996321519       0.736115262046410     
  -1.77661350866770       0.115648440098475      -0.427176353428082     
  0.234710082645119      -0.410547823665995       0.530789738167599     
 -0.297858852907162       0.472357849683976      -0.941503968070283     
 -0.668726096301466      -0.206030309049116      -0.693489611219211     
  0.555011724920473       -1.06262415898012       0.353300081414169     
  0.108130366864564       0.799242905407049       0.496435203378039     
  0.141208500575357      -0.203165337813692      -2.978239481396543E-002
  0.621807549350720        1.03558741880309       3.780718373531859E-002
 -0.326942689928423       0.992703935937804      -0.399434565757657     
 -0.466020307989877      -0.223699552308236       0.398931624173770     
  0.637397946996790       0.290742014325537      -0.192913842143947     
  0.560217636118419      -0.955751260527069      -0.794250867653423     
 -0.926711429984288       0.336823074384007      -0.357901357416700     
  0.483530551892150      -0.656330241271595       0.240136541750265     
  0.384542817964153       0.736556704277957      -0.471918325743090     
  8.057793178086803E-002 -0.355144522018559       0.597007406446552     
  0.302204456026349      -0.540373627204163      -0.298163281712278     
 -0.582338744933376       0.539567857352736       0.242633880954718     
  0.783168844728441      -0.753122427860806      -0.327740239628938     
  0.739372386191113       0.141543118242147       0.362202464006791     
 -0.404845742748294      -0.551506855997995       0.236912304227417     
 -0.354742819421956       0.157790949256320      -6.358804398029093E-002
  0.175472458831817       9.411557198133667E-002  0.274977826104902     
 -1.024478998564140E-002 -0.571502980997438      -0.637663411955080     
 -0.132894963970293      -1.414636526979841E-002  9.794341215391589E-002
  4.959464482645799E-002 -0.201030813398953       0.235166628626231     
  4.501421441494251E-002 -0.182252044448158       0.212883314853290     
 -0.317209562694750      -0.430325013825345      -0.598347746379964     
  9.271115852744272E-002  0.822041021773251       0.346210324437140     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.1189288868724       -40.6864277183230      -0.259269908705119     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.1606659017838       -7.74611301121528        5.69611536981162     
**************************************************
     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
--------------------------------------------------
  2.038196403887177E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94039007599365       0.368592012961216      -2.824674475025312E-002
  3.979573194319313E-002   8.17870631964656       4.188607373316117E-002
 -1.578308535957851E-002 -1.621378740942659E-002   7.76832264767255     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.576274882425246       0.660106189848466       0.117039018577967     
   4.65586372794676        1.01760343279158       0.101490919320069     
  0.502523900655115        4.77253718595829       0.229614908534618     
  7.837604686895133E-002  0.412169952017793        3.99954826644002     
   4.57341563712278        5.19980295185742       1.809040074443798E-002
   3.97416633336573       0.639900008099500        3.97757365989396     
  0.101701815842990        4.49993108644615        3.94236906314459     
   4.00629493514162        4.68205411196882        3.95022313630998     
   2.32141791919879        2.59485308083193        1.92732554310752     
   6.24499465595345        2.94463000275071        2.05961085841441     
   2.42242982543617        6.83584751978832        2.03823583218717     
   6.45426852487693        7.07760467054495        2.07632843395663     
   2.26882473918332        2.73219346734666        5.85328360391898     
   6.32885829995781        2.88630117553751        5.95502161925584     
   2.33237906461275        6.85796185109403        6.00494990799845     
   6.26778708046616        7.10073810079687        5.83871477313257     
   2.47582234229737        2.18529247164313        7.74888457887635     
   1.95937182791653       0.685201549953647        2.33086160106138     
  0.352352351426981        2.80777351719725        1.74873852116052     
   5.99417502316377        3.04063643368915       0.131267236908234     
   6.70916877072407       0.864794184788191        1.63334802127274     
   4.29068873309289        2.36551483602278        2.25623038011732     
   1.92250126650833        7.01250519008074       0.225205959417282     
   2.85587120203122        4.68354332870202        1.77216218058272     
  0.373661424415259        6.51546078284653        2.35268954610602     
   6.51877410919817        6.50112728536544       0.260561270303303     
   6.04255299622850        5.04530215162745        2.30409456427623     
   4.32516176455875        7.35627019593831        1.78933003816531     
   2.20374297222815        2.94129961852685        3.89136835239065     
   1.77520248722915       0.640711132159694        5.69565399193691     
  0.237389738023945        3.06882657683431        6.12365809520827     
   6.64517320689755        2.87383821735283        3.93731495699508     
   6.63363048203908       0.807056006328198        6.20806288356133     
   4.32535786578143        2.51072362735591        5.62001256821066     
   2.74166017725965        6.77898412480019        4.02848582105767     
   2.65453292205387        4.90971468986533        6.19407022447159     
  0.250213331404705        6.43234970598548        5.55111589361423     
   6.12427516949839        7.57193012893339        3.85007468192985     
   5.99409371523051        5.17471331077951        5.73140759077043     
   4.33775968072729        7.24495728671664        6.20383222252533     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.003603159523     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.858511179768362        1.18046769842691      -0.235123240573842     
 -0.398147857874781      -0.469724291395344      -0.181585696106741     
  0.212951796180591      -1.037056199563702E-002 -0.986038635947693     
  0.839762640354579       9.565333047448467E-002 -0.127172244352373     
 -0.281900824529539      -0.264590785490982       0.276847088117858     
  5.387762695617972E-002  0.258434768919239      -0.138860202620849     
 -0.237101302137649       0.218763023548643        1.02501302210328     
  0.929175361344884      -0.271660014878182       0.209006246534338     
  0.316911028196576       0.366533248798759       0.568832905812783     
  0.330088049021136      -0.198788533255720      -0.471991060427757     
 -3.546923282287200E-002  0.326747994924508       0.941660033770259     
  -1.79241877864630      -0.153212888321846      -0.749345601533433     
  0.199086380164898      -0.324132089270360       0.556452405317141     
 -0.617096456433499       0.476561453545183      -0.643786058368434     
 -0.706826713640254      -8.661790320851077E-002 -0.516090938869946     
  0.623464157873225      -0.930801892491276       0.371555891206711     
  9.260938129280342E-002  0.683765690000926       0.760874969737200     
  0.287067428296290      -0.115081192390277      -0.181993947513548     
  0.363685739304694        1.04723034488037      -0.105802077172056     
 -0.198472826032870       0.788906714981958      -0.257715307946672     
 -0.648892908808285      -0.313866550107217       0.471125075565153     
  0.177173718189230       0.100282713980495      -7.316425576640892E-002
  0.686215329383457       -1.20542087978594      -0.866003937002592     
  -1.00864045916386       0.373290117500592      -5.736069450526025E-002
  0.630813206839327      -0.845528961106925       0.225991157799709     
  0.652312887628632       0.960507932002526      -0.276177130283846     
  0.143936192715098      -0.270751273654672       0.681177061288093     
  0.296452849139655      -0.323307449673295      -0.276418351922465     
 -0.476256642210406       0.648288244906597       0.402705166835819     
  0.744340211466736      -0.717621771864574      -0.389754699706950     
  0.884660621158517       0.155000108927380       0.274446690955746     
 -0.203785631069516      -0.374915357776315       0.400077587437546     
 -0.318908750533490       4.857607814816342E-002 -3.342077073646160E-002
  1.331122548410539E-002  0.107508295739579       9.800271416674679E-002
 -0.117908859929831      -0.894350904210267      -0.654945233213036     
 -0.170924087284144      -3.509104026239040E-003 -0.109431712409442     
  0.195528505065316      -0.162201054700023       0.188944440469567     
 -0.383599117469531      -0.145237098255696       0.312193916768439     
 -0.380781987774388      -0.487636527488324      -0.798470967744587     
  0.153245107467062       0.718680201198276       0.373487427818928     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.34744093190121       -39.8865501458793      -6.209583093151359E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.7510281738045       -7.77412735675978        4.67755559558069     
**************************************************
     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
--------------------------------------------------
  2.068201880207774E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93964804825489       0.366277685365404      -2.855168414970001E-002
  3.977468751047876E-002   8.17641055931975       4.675858856869421E-002
 -1.578045577815685E-002 -1.621108606977999E-002   7.76702838634977     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.582274166252774       0.658786959437531       0.119234639434375     
   4.65134237040830        1.00974955036477       0.103568166312669     
  0.492482116417649        4.78660670471998       0.228574865457183     
  6.755933282593048E-002  0.429260715572935        3.99575579907934     
   4.57177589486049        5.20545089886264       4.048281008639035E-002
   3.97382356200451       0.628799729101967        3.98331251016401     
  0.112774805762606        4.50499144198835        3.94316099836130     
   3.99618880637949        4.67332036732487        3.95138039933192     
   2.31453629055975        2.56912956502225        1.93513076079710     
   6.23816855162106        2.92539792843944        2.05124900002159     
   2.41568273744385        6.83220324148472        2.03013374792562     
   6.44195849103725        7.09186275610241        2.08418369959311     
   2.28011926041796        2.70676761573198        5.85163322653282     
   6.34135663952925        2.87919245842568        5.93389839020143     
   2.32500823248197        6.84408130839802        5.98635208672532     
   6.26382963974829        7.08386913097041        5.84741029452760     
   2.47877770966399        2.19164017095756        7.73638608174341     
   1.96178180017990       0.664072006207690        2.34350802133787     
  0.383624451708648        2.82496366015370        1.77986706482246     
   5.98247279361205        3.08512264994931       0.111880138770885     
   6.71416402925833       0.897327290826292        1.62948295282136     
   4.33527092653735        2.37910225897901        2.24083702194283     
   1.92619985334932        7.01647173760539       0.212219444621806     
   2.83891159657090        4.68779022645389        1.73952884308628     
  0.371025398719714        6.53797670226811        2.34895285167193     
   6.49186891486108        6.51212631173020       0.246045481165276     
   6.05223178254827        5.01288275609716        2.31308411353654     
   4.35010991345344        7.31340447032423        1.79763837680341     
   2.20315779882064        2.92227478078814        3.88996735265247     
   1.78520228031251       0.617842912133609        5.68519377488906     
  0.235322642793952        3.07245624608114        6.12348882559190     
   6.61544437117615        2.85135490155214        3.92735827250641     
   6.62696554272744       0.807961007449616        6.20026118959487     
   4.35457642947232        2.49243590397701        5.64280184957766     
   2.75564755442356        6.78815063600320        4.01282837537430     
   2.65646611026560        4.90768591480503        6.20604139645158     
  0.250859527293360        6.39784066890441        5.58089560998711     
   6.17712914284595        7.57049636481540        3.86367107022713     
   5.98451837146129        5.17620741523994        5.72716406152237     
   4.32451747435217        7.28464421958349        6.18365856374509     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.070416053997     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.888044199034933        1.17763603344685      -0.353239087319803     
 -0.261246758294105      -0.271205395050408      -0.333755812816185     
  0.247084826097724      -9.709791771735077E-002 -0.980751937986595     
   1.01079774655824       0.113791325320035      -7.431649687330953E-002
 -0.374316809859193      -0.420387630088572       0.159367853189135     
  0.213710717171781       0.344757801490206      -0.114661221344790     
 -0.424656925508064       0.125715226764927       0.931695794974804     
   1.03410363123661      -0.281307917366550       0.125267724431938     
  0.520965168094783       0.668746987021439       0.380715995651476     
  0.503194956552926       0.107957604391132      -0.586108959303262     
  2.062211683429734E-002  0.225362743306912       0.966381942015322     
  -1.61079051388650      -0.430282371034236      -0.916903529266616     
  0.173183220694263      -0.188744971004305       0.584944410671315     
 -0.849404296431589       0.494806445683829      -0.334927791429158     
 -0.655922578531036      -4.196781967351448E-002 -0.353085276735806     
  0.614994080939420      -0.726190885670422       0.375519214562953     
  5.150358546591344E-002  0.480709846881978       0.905944231854384     
  0.369055036140712      -3.889317599733353E-002 -0.339981518155041     
  1.089854238100815E-002  0.904054371311445      -0.230946749007544     
 -4.959010121836187E-002  0.510828148863718      -9.098696316044293E-002
 -0.685157877151854      -0.287479206549664       0.449027835817950     
 -0.323293463428712      -5.201675737026019E-002  5.643549652631256E-002
  0.690061453488288       -1.17508894684984      -0.768273227299292     
 -0.972051074800469       0.382950022607030       0.247730956031958     
  0.574431115662869      -0.909965304304385       0.165397232323399     
  0.813325037032338        1.03791494001561      -7.972825453944686E-002
  0.153461380513974      -0.168970082275070       0.603688013264545     
  0.237718209406291      -9.057376746956711E-002 -0.235896231912336     
 -0.306973156060019       0.661722388484007       0.485301522729735     
  0.632360969103234      -0.621715153494541      -0.374215379838690     
  0.894786923936880       8.940936431400863E-002  0.165595827780947     
  1.460303662994655E-002 -0.257417617179771       0.500806289643546     
 -0.168380288818099      -3.158899773043115E-002  5.762513051342717E-002
 -0.205735653107801       0.106734809720352      -9.064681006020434E-002
 -0.206112106975319       -1.15497088630146      -0.535803687066678     
 -0.141638799251852       4.815081411646277E-002 -0.299317100426164     
  0.302301198009594      -9.191324240999618E-002  0.156429116954686     
 -0.761829691035163      -0.159714688709357       0.288448708836811     
 -0.447654653173287      -0.482017062282752      -0.880134438867472     
  0.231255527246289       0.512362574006786       0.379773018397243     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.19378014083987       -39.2918266576006       -1.46028291059807     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.8302759966948       -7.61215212015606        3.86745976671055     
**************************************************
     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
--------------------------------------------------
  2.068201880207774E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93215259376171       0.327008717882910      -5.991633966833790E-003
  3.956983092256029E-002   8.14586465080614       7.441606572912458E-002
 -1.574677238565714E-002 -1.617648349665284E-002   7.75044965951249     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.583422431789261       0.703521871522160       0.115083864443844     
   4.61268614028919       0.932637277958995       8.610155598675376E-002
  0.452515073921822        4.87310984256570       0.177104804173195     
  4.467759550503127E-002  0.538918614101397        3.94423855710604     
   4.52003122672329        5.20512611691238       0.204760221223132     
   4.00157410340552       0.550863022801699        4.04038216376700     
  0.159827027167169        4.53202365790888        3.98044318573938     
   3.97245956145828        4.57651055418639        3.97442783525657     
   2.34816623215759        2.52035549854817        2.03832518634725     
   6.29307139591637        2.90366209580429        1.97283731016359     
   2.36217838271268        6.75352615662597        2.02731608801839     
   6.27822419490949        7.06449984135713        2.07672718129967     
   2.35736897888888        2.53958856572987        5.93333097554154     
   6.31640835077018        2.87992014180218        5.83273781562624     
   2.22773600599639        6.69475967185457        5.84494478554529     
   6.28483141436169        6.90460409008995        5.93913636320172     
   2.45375494450897        2.19574432786864       0.138571135504574     
   2.03060002004790       0.498200078182875        2.29068975734882     
  0.419606597727029        3.03078228638081        1.87014937906473     
   6.00404418636230        3.36138285401710       3.861391729637396E-002
   6.63076575249348        1.07120796638911        1.68230226989646     
   4.21539479234916        2.39350547289583        2.20629150018599     
   2.04844368370560        6.82900554427918        7.77742424197122     
   2.54774829705184        4.93154559951811        1.71995865300741     
  0.349307456820456        6.40748641740536        2.32332180142989     
   6.53680260360797        6.84763121227828       7.308166476988451E-002
   6.05803307198966        4.69943710423425        2.43782237417681     
   4.39900236280758        7.12040433897260        1.81599594339061     
   2.15290728512857        2.96476329517432        4.01966465843880     
   1.93168603009638       0.427034924685217        5.50138420316140     
  0.416558056871381        3.01086328192484        6.10340569759083     
   6.53056717729472        2.60948724767992        3.95755849200015     
   6.68914388499673       0.840932205060275        6.24055826897715     
   4.29524551486010        2.37533067703653        5.73544974970091     
   2.75653277271436        6.45184209708177        3.90951679048129     
   2.75874904625924        4.89827779380258        6.11253747146561     
  0.316014516132580        6.18939293011843        5.75712158143473     
   6.11562492998824        7.41438746596063        4.05956217131472     
   5.75688921724471        4.99428000511574        5.43452369157476     
   4.34829078832549        7.47538835062118        6.18175166267457     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.082313618957     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.628719159660003      -0.179120696123286      -0.545762546652509     
  0.213937140394562       0.410387265690416      -0.378419894921063     
  0.703880101641497      -0.655226142540983      -0.143480001148433     
  0.657875969702772      -0.917654049813534       0.127918663429071     
 -0.804791664140461      -0.401973306862132       -1.08573281363926     
  0.298468056462797       6.637337078872897E-002 -0.240148233151283     
 -0.434380905275859      -0.405893318936508      -0.146083491648641     
   1.53460665084043      -0.913561201391604      -3.321175282531161E-002
 -0.817695234031149        1.08890840693272       0.318123384034691     
  6.771823702907280E-002  0.730264713339888       0.347519638247853     
 -0.501138552142941       0.150970754335085       3.320916534793328E-002
   1.16877011385979      -0.401877464868730       0.572680097807328     
 -0.615319221979754       0.970035360629640       0.117129384416367     
 -0.485447350243821       0.475471660661957        1.14856357656296     
   1.04702268243081      -0.257180171717379       0.387636441399366     
 -0.352877529385881       0.786191321087297      -0.925212086071676     
  0.308820707350777       2.811845695982172E-002 -0.744818566509805     
 -0.271460299321956       5.814016754391089E-002  0.135687856498911     
  6.727664447160130E-002 -0.561751118830598      -0.229861496524826     
  0.194077717110795      -0.475602382966027       5.726587899386376E-002
  0.103436489947535      -0.783137871993526      -0.214973683813100     
  0.617146897654743       7.069254958591033E-002  0.206725576272639     
 -0.356846295211221       0.831829464039250       0.611363997940235     
  0.631760326246331       -1.06239595767684      -3.913016565606674E-002
 -0.721976797913720       0.229123343722974      -5.939888718027181E-002
 -0.227571652019926       -1.06027880437545        1.09523143738848     
 -0.459139469643548        1.18206257850999      -0.624411804715762     
 -0.230199115167878       0.314593558207343      -0.243389520425312     
 -0.114799552013322      -0.365454120299556      -0.524946116060899     
 -0.461311574762021       0.243176270562801      -6.613218493409748E-004
 -0.221004318649633      -0.151643033242706       0.224012806218029     
 -3.006121068519346E-002  0.300047253362199      -9.048898486611552E-002
  0.261103268139840       0.664933555644009      -0.202233401384479     
 -0.324191472981232      -0.182111631741666      -0.164705389055749     
 -0.859684780917334        1.08006187909279       0.777576358800599     
  9.159529817308799E-004 -6.922603010819331E-002  0.394178446098544     
 -0.687940076409265       0.151447986437705      -0.451016467431456     
  0.244374610857839       9.120526667955897E-002 -0.688598590255909     
   1.04414541873842      -0.118531354369094       0.987751483068385     
  0.444770671296772      -0.966548549735164       0.245996886211442     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.947088177064659      -0.236057503848225        1.16154726144648     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.4511982042508       -5.26873554532443        2.35169597378608     
**************************************************
     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
--------------------------------------------------
  2.068201880207774E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93167479652816       0.320287914079697      -4.616063981188925E-003
  3.955654176724012E-002   8.14277911602463       7.354727411389907E-002
 -1.573865602441487E-002 -1.616814564934657E-002   7.74645484408614     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.580074580928477       0.710494508667697       0.110836228101568     
   4.60865404376398       0.922526691348148       7.631764679931920E-002
  0.451382224051741        4.88402799565133       0.165098794595624     
  4.591709513892727E-002  0.548315280450139        3.93723488805965     
   4.50675027561230        5.20008727870414       0.217726185889959     
   4.00904200645648       0.542337775669868        4.04757829073147     
  0.161687602033854        4.53320870591744        3.98273826134654     
   3.97929312469711        4.55763940737450        3.97290918809457     
   2.35053915035255        2.53526813314999        2.05386249700200     
   6.30933199465488        2.92101596159890        1.96509271941369     
   2.34894677320583        6.73866922246942        2.01872923976677     
   6.27671744782072        7.04697311935469        2.07357675168827     
   2.36184949562340        2.52904032229829        5.95089585832089     
   6.30390634728042        2.88885188915341        5.83211457987938     
   2.22227578223532        6.66547010502511        5.82368453737090     
   6.28892763867789        6.89190242375964        5.94017728236310     
   2.45202903106391        2.17354648821354       0.142390731731600     
   2.02261826661640       0.471739674942171        2.27253725218088     
  0.412652068734631        3.02687814242854        1.86202194257321     
   6.02630021569089        3.36124208183551       3.567729085067829E-002
   6.62658059409426        1.07432680772866        1.68098888800361     
   4.16840198005444        2.39337823424155        2.20916974399886     
   2.05137861905245        6.84301351216233        7.77404115634039     
   2.53389542656855        4.95515369237112        1.73698640202900     
  0.307450049268680        6.39003441504658        2.31508376458234     
   6.54653886671178        6.86935963322646       5.893230253608558E-002
   6.02905463613780        4.68982373918257        2.41557504143625     
   4.35384168413838        7.12509545578351        1.80564397815176     
   2.14636545689085        2.96425205702747        4.02357004954177     
   1.92453271718049       0.429236338516843        5.47026765256304     
  0.443367220691928        2.98307356207001        6.09962113484821     
   6.53881003884073        2.57447400450622        3.95069510359965     
   6.72866277513762       0.864497871997113        6.25437221697553     
   4.24346668111415        2.34207439199056        5.73068915584656     
   2.72135276729540        6.42430796754912        3.92065037864119     
   2.79181367601397        4.89841618397586        6.08541584454804     
  0.308316825324486        6.17300365267817        5.75715444819178     
   6.07572719971883        7.38899116771223        4.06640990947404     
   5.74761223570973        4.96229532017479        5.41347636866976     
   4.37355688890250        7.45151921265289        6.19140667148594     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.974284085096     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.616079433458056      -0.178489028249581      -0.462121022292215     
  0.251291303973883       0.378000997782536      -0.138494275968636     
  0.604487711388596      -0.727092087397485      -6.438638622842514E-002
  0.787997399840080       -1.11268798661130       0.120512838641872     
 -0.694979639168078      -0.300298608790251       -1.15200265577942     
  5.723170001042004E-002 -2.345463222810848E-002 -0.416185747324547     
 -0.376453403400724      -0.476185864951390      -0.191363436972146     
   1.34301587360596      -0.767358955214841      -0.137646848802321     
  -1.33622628199489       0.755164223104717       9.230645004734028E-002
  5.020243326760070E-002  6.647518282459405E-002  0.244982384851148     
 -0.513830764740209       0.818022879394773       0.273752208192164     
  0.700437545640264      -0.215654380297278       0.552869331412413     
  -1.00570254002569       0.971148286111995      -0.137387398498398     
 -0.279720754516204       0.323149411735980        1.00939810778448     
   1.05476290812234       0.306478876616716       0.466579156746994     
 -0.473147981942496       0.814364129505989       -1.00441460644622     
  0.412880753268454       0.230206404793922      -0.628162852751614     
 -0.338428044377564       0.270419020928061       0.287777738810049     
  0.175327387801911      -0.407791765454855      -0.168123332998155     
  1.307998148933696E-002 -0.337628351861227      -4.124060420660864E-002
 -1.334034884795711E-002 -0.717746062253112      -0.178030676433139     
   1.22288560048897       9.705294090097684E-002  0.250386725013037     
 -0.366388323232791       0.553837097492795       0.443832956249364     
  0.654143986015967       -1.69384231315415      -0.294520595653802     
 -0.433278688801460       0.177515000730735      -4.035294840170351E-002
 -0.268626588032702       -1.19994271472673        1.34339532364118     
 -0.393958509378456        1.40084997071682      -0.494753102539517     
  0.313694334921778       0.169729275067394      -0.217039800535543     
 -0.175404340582916      -0.307871346378020      -0.541757198953762     
 -0.292374089763756      -6.436697633890193E-002  0.126361212299231     
 -0.217183541604538       7.759091491678133E-002  0.293387018278327     
 -0.342478969234280       0.705763104143435       4.776018495111025E-002
 -9.619168803934487E-002  0.834256033415007      -0.437359908362168     
  0.194177062418273      -0.128888769552973      -9.691257766831017E-002
 -0.789832677288081        1.03436558679332       0.544169458320227     
 -0.133028329974749      -0.211185164591307       0.692037415106644     
 -0.731674697853764       4.969010940528257E-002 -0.477573649729338     
  0.486116700201641       0.107460802471631      -0.770339534092534     
   1.21247010392968      -0.426891126253208        1.07893942590121     
  0.379335241036209      -0.880551328574762       0.209933069255987     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.8294520393694        5.81167363400806        3.46907848782561     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.9385031609802       -2.51671115196198        2.91030583795712     
**************************************************
     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
--------------------------------------------------
  2.068201880207774E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93094886770408       0.313685158186999      -3.550729544149114E-003
  3.954660131253096E-002   8.14027330001960       7.242030464301510E-002
 -1.573204023831217E-002 -1.616134932613807E-002   7.74319860110081     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.575973775829610       0.717296222505969       0.106283345390801     
   4.60454058069392       0.913614187668661       6.516870417654948E-002
  0.449699561917433        4.89459201353722       0.153045293915485     
  4.801676408442039E-002  0.556854233329873        3.93077213756946     
   4.49232566474534        5.19435058961115       0.227930624378079     
   4.01630997183472       0.533224868492545        4.05416938446321     
  0.163335252445170        4.53340931769877        3.98483080901210     
   3.98886562199511        4.53814186890320        3.97180871080155     
   2.34607778813808        2.55231963291222        2.06978556918162     
   6.32589086047577        2.93978748504839        1.95952584634067     
   2.33238423404729        6.72901086287875        2.01230533863001     
   6.27576137620431        7.02961895837293        2.07158078108648     
   2.36079712247967        2.52255405631594        5.96955759410930     
   6.29097925305842        2.89998195701300        5.83683778346992     
   2.22085259446857        6.63951056933341        5.80312746684640     
   6.29075795507904        6.88298677548299        5.93712756603012     
   2.45530499053723        2.15460775767417       0.137663936302773     
   2.00651999050486       0.447209339492018        2.26160878448090     
  0.410033022976946        3.01575023547228        1.85035139260047     
   6.04785286183067        3.35362624017529       3.450342844990562E-002
   6.62474049023394        1.06835659486993        1.67581855500413     
   4.13950787916166        2.39417607180563        2.21031828988316     
   2.04729981456995        6.86472597476149        7.77575911664112     
   2.53222341883522        4.95178966293371        1.75158760453499     
  0.261512837568180        6.37757743023412        2.30594580994003     
   6.55300695651691        6.87156462546576       6.170020739426069E-002
   5.99491966842206        4.70308786128898        2.38770700466160     
   4.31001463229395        7.13404220244355        1.79050326243926     
   2.13492571196344        2.95765147221256        4.02225109789273     
   1.91389404594285       0.433074228445220        5.44389143799931     
  0.465949716344691        2.95817592072027        6.10300620495634     
   6.54520109464536        2.55171919357770        3.94145745667707     
   6.76631273687081       0.900270153060693        6.26069244060985     
   4.19285132318958        2.30444814622929        5.72705958139098     
   2.67373830510644        6.41217513992014        3.93898756276940     
   2.82501715753044        4.89191294025525        6.06902001419625     
  0.293120622306425        6.15521233059936        5.75322705237827     
   6.04184364441607        7.36504952665134        4.06588351709171     
   5.75793939746714        4.92602040379454        5.41020431335093     
   4.40199457068412        7.41770823273548        6.20368601950649     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.996257170300     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.574704443199586      -0.136188976695937      -0.373509432678061     
  0.277565467107066       0.346784765784879       0.116407776647480     
  0.528325176553669      -0.794658070600541       1.242227027481967E-004
  0.894137221659028       -1.23981072604123       0.121450479597440     
 -0.589340479840485      -0.220041224793151       -1.17198806505354     
 -0.192456863559870      -5.122475642926665E-002 -0.574770591709148     
 -0.315663413797045      -0.521567926516667      -0.211919336177920     
   1.08506977746525      -0.529158928537781      -0.168744864445193     
  -1.56834542915570       0.471770364818614      -0.208347073539287     
 -2.771568720736709E-002 -0.507916385621766       0.135381470290273     
 -0.472865072881705        1.11788754857303       0.424845022794723     
  0.233181980514962      -6.326240362192365E-002  0.501123965265373     
  -1.40354848129152       0.962235467083669      -0.379455802426169     
 -3.463158675242316E-002  0.175083541195033       0.829575081273281     
  0.927981749251165       0.776943898167686       0.685734903872735     
 -0.488840759072349       0.725736029834127      -0.847436538958790     
  0.484378594469285       0.375837175336313      -0.344617614158258     
 -0.357836766233690       0.482244418577829       0.392407655974182     
  0.198781221889985      -0.220532542114112      -9.820308627745106E-002
 -0.159243870122930      -0.194009055197243      -0.114126737137296     
 -0.145053511609216      -0.489827658308758      -9.005727471631393E-002
   1.54921589791075       9.521196735117447E-002  0.326500648293504     
 -0.347932726722082       0.198164180423808       0.244119708765019     
  0.574995351251419       -1.84149246512962      -0.421917875604401     
 -7.703505521426207E-002  8.128973127223399E-002  1.231996087208897E-002
 -0.295307134152302       -1.17841888051619        1.32497275704271     
 -0.260418967955971        1.31973678772390      -0.366121918638337     
  0.782731998803673       4.722902257490910E-002 -0.128784223189846     
 -0.179379567639331      -0.186271064000455      -0.523107457968904     
 -0.101710670888364      -0.317617286673748       0.249633738792715     
 -0.227402700502192       0.324363997427680       0.326892925980482     
 -0.607029378333518        1.07735421281185       0.214439600901738     
 -0.510643248033537       0.895730916386475      -0.637770014076118     
  0.813971901468592      -6.577174164075555E-002 -9.537589491252307E-002
 -0.542805053806542       0.738247595622218       0.183111859521646     
 -0.257843178335419      -0.302028226411488       0.869133058972090     
 -0.682063280347841       9.511818404962066E-003 -0.461494937051074     
  0.643064407667478       0.109779554481619      -0.863125791779529     
   1.19137487459139      -0.755760914903635       0.998141650108598     
  0.269835286105982      -0.737048388734318       0.132989495273323     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.1118430962915        6.30420510254511        5.29444135183006     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.84815328418522      -0.427376392907517        3.48998074763226     
**************************************************
     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
--------------------------------------------------
  2.068201880207774E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93169467133190       0.305467328034076      -2.478646279431725E-003
  3.954056455207356E-002   8.13849659154889       7.112095541082700E-002
 -1.572743162695834E-002 -1.615661495113824E-002   7.74093027528574     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.570764083770438       0.724251476546208       0.102186676183000     
   4.60152117481290       0.903720876253763       5.470634742100108E-002
  0.448840306123434        4.90352573927380       0.141904198739887     
  5.164299258915844E-002  0.562526652489677        3.92503195681302     
   4.47763644907293        5.18887632225985       0.236584474738862     
   4.02435055169070       0.523724119837781        4.05979235493876     
  0.165510629459967        4.53217268611650        3.98711740366630     
   4.00019973333305        4.51765209292938        3.97150271485494     
   2.33358076713109        2.57227481047264        2.08458743462480     
   6.34429521583901        2.95440851547298        1.95472757262292     
   2.31271983201413        6.72415464199201        2.01004496070489     
   6.27664544008459        7.01042453615642        2.07271768269586     
   2.35427861877514        2.52026109378610        5.98696823764297     
   6.27745532134138        2.91124407285557        5.84639341601584     
   2.22333613460871        6.61926191221957        5.78722931503872     
   6.29210335995907        6.87501959694272        5.93152992880418     
   2.46398361041777        2.13872100495178       0.126059653647899     
   1.98515711634296       0.429353830001004        2.25836824221979     
  0.414831281580979        3.00162459371632        1.83550744223993     
   6.06471011482009        3.34323993590143       3.561398975194441E-002
   6.62279768755729        1.05387840571093        1.67104214907116     
   4.13615626567096        2.39474241405213        2.21487682495536     
   2.03455484622731        6.88784879471471        7.78091940916453     
   2.54158218201816        4.91759791310959        1.75947563322240     
  0.219744605498666        6.36890160850906        2.29989518142524     
   6.55959516725230        6.85045251652988       8.104452240190187E-002
   5.95771184266019        4.73295185255790        2.35597576011421     
   4.27643470554924        7.14464943343830        1.77324947254851     
   2.12271887252533        2.94554113756382        4.01328366385126     
   1.90114771091727       0.434252552334606        5.42465659576698     
  0.486695020219922        2.93801214597553        6.11498577132815     
   6.54779246148433        2.54288133770758        3.93498316044919     
   6.79521289229482       0.943477166083829        6.25458782846684     
   4.15876964703354        2.26196546911434        5.72300784641604     
   2.62090742126458        6.41654393479743        3.96011159827378     
   2.85560913448704        4.87704020995890        6.06604766607462     
  0.270039089646772        6.14014321329089        5.74209580895734     
   6.01680618157501        7.34340755294055        4.05480160719969     
   5.78702888958300        4.88439219720426        5.42560858220374     
   4.43329854850260        7.37639651187114        6.22008967512732     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.207803083671     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.530302053564395      -6.258975819623451E-002 -0.316313153161807     
  0.285933515947394       0.370421352668407       0.383955475992807     
  0.453775621387800      -0.863630576593745       3.374876121411959E-002
  0.882959443464798       -1.23896384927611       0.141455603134390     
 -0.458855003717659      -0.189667712003935       -1.14414384765957     
 -0.408789027049094       1.690078390055552E-004 -0.741988565914134     
 -0.293105067419760      -0.552295313774187      -0.206910785640824     
  0.869400053511709      -0.300408235132964      -0.151518834595721     
  -1.18225505630669       0.219369391244660      -0.541811460321754     
 -0.283767200002400      -0.842073946181881       9.284175903022127E-002
 -0.325876685033563       0.921363614967939       0.462466996509134     
 -0.195263295561736       5.114115111137078E-002  0.411979690533092     
  -1.51969534330148       0.916630334332761      -0.607908588548153     
  0.226553978756917       1.150430022882694E-002  0.643368619800335     
  0.694384614854091        1.07986918684324        1.02386025995725     
 -0.412692233748669       0.571013349976591      -0.536928192409532     
  0.501194736561586       0.430815729943595       3.126663046018625E-002
 -0.339291625073539       0.602686410186493       0.416044543549964     
  0.102237011588423      -5.260141494437295E-002 -3.441353512891249E-002
 -0.261918082957501      -9.719539686872812E-002 -0.135857366273385     
 -0.205807175710029      -0.218138489809100      -5.700902131098218E-003
   1.33260215484767       9.906457508529799E-002  0.379613971165991     
 -0.297056948465387      -0.153560292921939       4.971417417344735E-002
  0.386880165652938       -1.33540193100084      -0.372745545327304     
  0.283639652904237      -2.554733105219819E-002  9.307157467615473E-002
 -0.312167500807183      -0.999812602442649        1.02664765007068     
 -4.556696686525263E-002  0.960669102567597      -0.221986461364451     
   1.07978481272803      -4.408837723633340E-002 -9.184756529100868E-003
 -0.169281349871773      -2.960393826586681E-002 -0.383362238833584     
  7.327874106117710E-002 -0.491084983480235       0.363672507643738     
 -0.303458311208537       0.558745308372182       0.316616482829380     
 -0.694090871685151        1.30066883171439       0.296606483429157     
 -0.846639763801027       0.802677419905901      -0.710806135356387     
   1.22892477721370       3.481103563947368E-002 -0.128494891894865     
 -0.193904295282253       0.268146636898239      -0.277146643803559     
 -0.386967606036775      -0.279647155489698       0.850537596126761     
 -0.509938861139551       2.704620347323975E-002 -0.394144275423623     
  0.726831457767647       7.338352648483808E-002 -0.860457378795549     
  0.980911222564615      -0.960651295829690       0.752460249909886     
  9.569875331497706E-002 -0.578837213326078       1.456197286780156E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.1296404417325        1.33046228266111        7.32050589073238     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.49382003127870       0.778836128454349        3.99477047538499     
**************************************************
     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
--------------------------------------------------
  2.098222522580158E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93250926169070       0.297616466064373      -1.343410734778311E-003
  3.953520686224668E-002   8.13702172260720       7.021375007938307E-002
 -1.572304313677198E-002 -1.615210670415937E-002   7.73877029154900     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.564306029729842       0.731988497333777       9.845924709511750E-002
   4.59932429790783       0.894398496698287       4.586447949060390E-002
  0.449319062993314        4.91093437471784       0.131745216359698     
  5.698960842477399E-002  0.564697670507818        3.91839213713496     
   4.46300815211363        5.18369163135576       0.244957854973861     
   4.03108986702069       0.515704506638596        4.06384849509779     
  0.167132046881493        4.52973954469718        3.98972595209989     
   4.01272463696186        4.49679566637099        3.97185634449316     
   2.31601731491562        2.59053096589234        2.09790767525443     
   6.36126066969565        2.96552949215299        1.95042008708329     
   2.29151492554945        6.72290591698717        2.00954717940999     
   6.27676219004219        6.99171833805750        2.07624677927228     
   2.34184495365619        2.52187392767688        6.00177003421073     
   6.26445387561416        2.92317337016309        5.86064581427617     
   2.22721072568228        6.60415890285568        5.77674937594738     
   6.29170371655936        6.87037480760199        5.92454644475637     
   2.48028584459641        2.12822840500067       0.113728795655247     
   1.95750149465394       0.421929987687641        2.26279216839671     
  0.422548971379293        2.99059010755978        1.81810640350185     
   6.07934390914433        3.33367749755687       3.654013463166956E-002
   6.61597156852146        1.03738580869409        1.66456954004723     
   4.15196488501453        2.40018880349796        2.22497480703671     
   2.01393064103187        6.90696576957727        7.78737597128119     
   2.55556307447482        4.86375146998862        1.75908029163499     
  0.185215915723547        6.36081441159512        2.29631005449149     
   6.56296881103263        6.81316197286326       0.111965688857669     
   5.91616520717210        4.77538559925366        2.32298329377425     
   4.25705332210425        7.15488990428562        1.75604824866525     
   2.10908411307834        2.93305338163540        3.99606805977509     
   1.89274287820805       0.429923191010945        5.41303450938776     
  0.500544841830987        2.92667765007750        6.13431459400874     
   6.54639148536338        2.55207037879761        3.92891680388728     
   6.81035433722233       0.988750832415539        6.23440393692471     
   4.14278971829967        2.21728402899525        5.71374414229858     
   2.56738705967707        6.43044581993651        3.97605892055250     
   2.87967279337576        4.85929805786467        6.07668845445053     
  0.242200388362759        6.12647548986258        5.72574159369808     
   6.00264471434936        7.32556705659233        4.03426826840132     
   5.83306987537613        4.83336886653839        5.45601526369324     
   4.46097968661826        7.32991080756889        6.23539254867539     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.465016261624     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.511501403896824       2.137098167265343E-002 -0.299348066931225     
  0.296358130112778       0.407322503788964       0.611876302719785     
  0.377336137021521      -0.931051980074714       6.959983952173399E-002
  0.705795246743156       -1.10942790905433       0.172523056300804     
 -0.300413512455738      -0.200903905991515       -1.07813305905715     
 -0.546449567916124       5.942038045064773E-002 -0.919606215920807     
 -0.313992060785845      -0.566066902921153      -0.229780792473831     
  0.736529897192021      -0.137774556581195      -0.126442477642006     
 -0.428600802084077       3.508647796953419E-002 -0.894446374952162     
 -0.639036834383409      -0.920732629103701       9.419028571222771E-002
 -0.124705265573920       0.523121954711374       0.471896239696459     
 -0.569197037301724       0.118149227657141       0.293267062290626     
  -1.23088572224648       0.826325508665445      -0.834278744444404     
  0.477315681557303      -0.233764924813097       0.414900549543316     
  0.442645143367409        1.24806054794345        1.39279797259977     
 -0.284053501687266       0.371917351481588      -0.229558054660172     
  0.430306171390177       0.395701176414636       0.368304709558423     
 -0.269347563489889       0.633911055899906       0.349130341298586     
 -5.660703489206841E-002  4.270773773923076E-002  8.071191033034121E-003
 -0.329852777722143      -5.243045534055918E-002 -4.325249779383931E-002
 -0.171202779227173      -1.769470109085049E-002  6.259966707053302E-002
  0.795760117452714       0.102184387897157       0.399675153780447     
 -0.223947381982520      -0.418785508470235      -0.142991987543801     
  0.161032532020744      -0.560420310729199      -0.219531354565743     
  0.642145276454896      -0.121096641643569       0.194455460617020     
 -0.318442463721432      -0.735147157833895       0.466538201670797     
  0.203686528563105       0.470843502876422      -3.682728635624601E-002
   1.13399972772697      -8.157780603160839E-002  0.100534418992786     
 -0.165560617184052       0.111849678153110      -5.711357916661348E-002
  0.162294020720631      -0.553256372859401       0.456176536579657     
 -0.353471435441578       0.710882413036728       0.270620405455242     
 -0.581642362287446        1.31785664102527       0.294872284636176     
  -1.01437447256826       0.544373202636844      -0.629013690715518     
   1.25019615190399       0.214820958942765      -0.124080578013942     
  0.155445922455822      -0.223355943066462      -0.689919278131297     
 -0.513930755311915      -0.215636901921699       0.647369841863431     
 -0.236969698846513       0.114636066852634      -0.289782876457995     
  0.736913380866431       2.006170077522681E-002 -0.625750307660273     
  0.623261886501731      -0.816353904704689       0.415526630746044     
 -0.124681418019505      -0.404671500766557      -0.101722508246090     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.9718847797623       -5.73917797363903        10.1666415940221     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.67581448238424        1.26097132479229        4.20233098833171     
**************************************************
     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
--------------------------------------------------
  2.098222522580158E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94138984234537       0.270902561637640      -2.091292690875546E-003
  3.954197100207713E-002   8.13681702088588       6.637397117471960E-002
 -1.571730172607312E-002 -1.614620861704022E-002   7.73594440993415     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.547925043787376       0.750790162174920       9.180028631963798E-002
   4.59944972021248       0.868228943691891       2.858291868611139E-002
  0.457251925185650        4.92702327470247       0.109551580322455     
  7.321140443268008E-002  0.560630255224654        3.90119054816347     
   4.42491381284869        5.16604648651217       0.257492506640038     
   4.04390967847983       0.493144428258132        4.06450862959246     
  0.168733201664628        4.52040837854250        3.99656256799019     
   4.05852591734451        4.43835516732602        3.96992961466903     
   2.27396773234666        2.62255039589927        2.10664790347076     
   6.40325434157990        2.97209931630959        1.93812764723234     
   2.24260775316166        6.71941447222663        2.01643709870420     
   6.27154932096041        6.94843089693722        2.08578452927984     
   2.29515277625343        2.53797506935010        6.01710996741599     
   6.24212027280613        2.94179934850502        5.90120132889079     
   2.24385484375122        6.59472329619867        5.77844663959834     
   6.29259195188786        6.85863997201041        5.89802156702425     
   2.54288701828544        2.12610434751519       0.112613530607189     
   1.87117599334351       0.448100365177551        2.29532603118374     
  0.436366233621577        2.96748883614784        1.76694591289139     
   6.10525360009860        3.29633057847910       3.844479068758791E-002
   6.60066524339173       0.985043220217853        1.64807055992651     
   4.22612571575334        2.41121908836322        2.26955864914629     
   1.96150576561176        6.93950540893190       6.282020322703673E-002
   2.59691454732571        4.71981300313923        1.74520299686129     
  0.162625058442065        6.32627912437727        2.29932932113457     
   6.56560721335366        6.68285586691285       0.182677021884886     
   5.83449925097410        4.89300885154358        2.25510837887822     
   4.27858850490822        7.17156704711867        1.73011176733374     
   2.06932742760481        2.90511698248931        3.96660917244913     
   1.88513098892598       0.403888729507244        5.42607647856959     
  0.493069571271373        2.94302760928869        6.19627426758922     
   6.53377217086836        2.63798694756670        3.92176805570258     
   6.77575382311291        1.09640474326952        6.15412636778014     
   4.17752495584723        2.12120574373116        5.67364105426326     
   2.45610624623283        6.44276225712243        3.95773280257540     
   2.89810303933571        4.79552750015299        6.14200894032033     
  0.168414400954109        6.10768434112603        5.66917622816441     
   6.02558265763035        7.28431075522903        3.96622673049602     
   5.98722953860430        4.69708796379956        5.55130894372908     
   4.49906130637065        7.20121766390338        6.25665300779948     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.451516392481     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.609595051557878       0.254923672355181      -0.340557748212724     
  0.368480819668140       0.533060949325809       0.933162813526922     
  0.126747763082513       -1.11921926462305       0.151737565049600     
 -4.551508528492340E-002 -0.489323445356627       0.251284520308105     
  0.239938330294205      -0.332358849396088      -0.847141052359774     
 -0.582218042275998       0.154286898572132       -1.31474527051421     
 -0.345104811595879      -0.547519967315723      -0.374194251533398     
  0.539846045772587      -0.140486011534841      -0.167700459929114     
   1.23767962811737      -0.299583044759944       -1.37461702943378     
  -1.42512814206493      -0.734232402078759       0.211993729572562     
  0.228639030503214       9.451421973589509E-002  0.494975855863884     
 -0.595492264018233       4.593623388704264E-002 -0.184234026860637     
  0.287739872459808       0.522217858023218      -0.967524951069199     
  0.987295069807940       -1.63613730701768      -2.260979646427465E-002
  8.176018507186654E-002  0.965983868776079        1.32191247644986     
 -3.218959505876431E-003 -0.164771429550048       0.226511111466426     
 -1.800486972602345E-002  0.189562417682452       0.426469121413023     
  0.153958762267921       0.504320944006882      -4.015036940833924E-002
 -0.455515365860087       0.142874698716815       5.254795442593613E-002
 -0.510884500608987      -2.808458807194936E-003  0.460349272797932     
  9.824007623823257E-002 -1.432228317854973E-002  0.145780377495554     
 -0.399775285629774       7.826923043144991E-002  0.407813224855482     
  0.102734848163057      -0.631271261245557      -0.499685901508105     
 -0.277781376842130       0.599638996622644       0.185041904400109     
  0.682523086420256      -0.107805012678201       0.241844628066739     
 -0.291172192568361       6.331508576003204E-002 -0.958403944974827     
  0.595068160944020      -0.566127735499321       0.566646771594426     
  0.569152763659399       3.463388504052928E-002  0.235529279542955     
 -8.685356730964416E-002  0.287994658939352       0.701692661403248     
  0.180380782678639      -0.515978527190676       0.515824384971734     
 -0.225232675034164       0.600777319612715       9.621770916095701E-002
  0.141369454246340       0.717270330430729      -1.736491690388047E-002
 -0.586412208454130      -0.764061459259815       2.151593069666697E-002
  0.184177877210096       0.885825237296716       7.092946884855075E-002
  0.738603817629382      -0.838046951847763      -0.208535045515956     
 -0.814810765620242       0.197870066993124      -0.236060585455937     
  0.616018466981835       0.548726233903560       0.124002107809192     
  0.384689018629952       7.351903049896662E-002  0.547151853556390     
 -0.601396566655583        1.34538837260242      -0.487128565777891     
 -0.651788134389245       4.874777679383567E-002 -0.356566793375783     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.2775949716763       -10.8463726588171        16.8337654513777     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.82767801917018        1.55160083959235        4.24896472121072     
**************************************************
     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
--------------------------------------------------
  2.098222522580158E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94701418391064       0.257887132253180      -2.007550412013066E-003
  3.953610287756825E-002   8.13483048047565       6.448507178087806E-002
 -1.571874484703746E-002 -1.614769111909831E-002   7.73665470383540     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.540940742364455       0.759483923695748       8.905876311553182E-002
   4.60151280255782       0.856645812228800       2.514522353526526E-002
  0.461669003055396        4.92797359219780       0.101211750817510     
  7.952323443090124E-002  0.558848551218361        3.89488778427347     
   4.41039522243376        5.15483010418908       0.260711085469848     
   4.04662076329800       0.483409103625610        4.06087699056736     
  0.169582497032968        4.51411635694253        3.99924655068261     
   4.07930272123183        4.41340252391773        3.97008078134573     
   2.26681625134152        2.63014320636594        2.09940104132639     
   6.41508096752142        2.96605616743536        1.93401965632699     
   2.22380434604688        6.71333562453578        2.02377903361385     
   6.26538518965122        6.92851325315309        2.08858020469936     
   2.27510308245441        2.54586119079765        6.01317720079374     
   6.24147748463551        2.93620165448557        5.91949810770970     
   2.25244362214657        6.59719039421188        5.79293007743365     
   6.29340442238299        6.85083461787738        5.88989127235199     
   2.56864289844029        2.13370183548834       0.124877052508311     
   1.83813098807589       0.476867033344352        2.30780283622373     
  0.439233735820353        2.96146341762849        1.74995688705644     
   6.10644770673460        3.27699434368602       4.566114590494503E-002
   6.59837164314447       0.959042175432267        1.64608742485280     
   4.25197280165743        2.41137710110945        2.29372591441211     
   1.93637145463323        6.92681270948410       6.398241404931300E-002
   2.60957803644695        4.67507297577881        1.74446993366701     
  0.179717512475507        6.30441566238576        2.30601180673352     
   6.56414372476603        6.62305271805310       0.198606163740758     
   5.81554223379996        4.92553360477888        2.24333689828599     
   4.30419833273398        7.17401162506490        1.72629805824319     
   2.05440730759999        2.89914399683823        3.96738999713788     
   1.88956036392297       0.388611329355836        5.44687541247582     
  0.479027472202078        2.97073787262272        6.22374350702204     
   6.53412779686186        2.69060193326704        3.92372241372889     
   6.73694040698195        1.12053152799255        6.11944885059016     
   4.20338325466583        2.09950546280491        5.66708294194593     
   2.42721977165268        6.42840157395780        3.93275341459320     
   2.88821986653222        4.76628995628026        6.17523437985763     
  0.152914521185021        6.10765937359240        5.65179462352166     
   6.05107441374808        7.26535137599587        3.94411337274801     
   6.04048587536755        4.66308425407325        5.58471139235906     
   4.49384965452618        7.14551230709204        6.25225668901547     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.246337526012     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.579957008741979       0.281684510831799      -0.344455400049864     
  0.340223262451016       0.548270662519315       0.896476481579063     
  5.088215776639497E-002  -1.15099800923771       0.167351775792613     
 -0.268528109172156      -0.315084601249716       0.310579497924236     
  0.399777554215465      -0.395825753787228      -0.845980700873748     
 -0.524468990376817       0.135125899515032       -1.31546276614192     
 -0.317438377973730      -0.462929055155104      -0.393191673681091     
  0.460437191599383      -0.138773995542767      -0.110445656741829     
   1.47381462738685      -0.352799963648697       -1.27458781594521     
  -1.50338440091076      -0.629627136897299       0.334598169039035     
  0.245985519242768       9.333593848332504E-002  0.408333308346256     
 -0.210755842635403      -5.904957175109448E-002 -0.406934176261822     
  0.738047817975354       0.465958805762426      -0.769291006157917     
  0.968834233379109       -1.88713909977758      -0.175334646645011     
  3.819338760613185E-002  0.643536798409368       0.909606245213941     
  7.405549661400912E-002 -0.387380709277768       0.285452707073946     
 -0.219674958071661       9.087963393316845E-002  0.218720017542877     
  0.345900888582831       0.391347049324046      -0.187625836090523     
 -0.613760794670202       0.118718206017180       4.323190700292367E-002
 -0.557082945903102      -5.279133518654622E-002  0.589168196977620     
  0.191384382427316      -0.147162694023460       0.144256413267987     
 -0.571243716542692       4.364479997879084E-002  0.382460454909560     
  0.243379825169402      -0.475938534663894      -0.385381412944190     
 -0.344530188167019       0.688550171123377       0.285406244952204     
  0.314121198269607       3.099689860722872E-002  0.117931624556105     
 -0.316482470185453       0.394449986066021       -1.16909751339407     
  0.635756865981346      -0.727354535570778       0.731555869045725     
  0.213642740697518       0.114049350601564       0.257330801045725     
 -1.541930778532397E-002  0.236868229561426       0.732100749146266     
  0.110074520932280      -0.329660141695449       0.432295527603447     
 -0.170776467311565       0.304098270356904      -3.263542029188407E-003
  0.366066138422261       0.356197449454536      -0.175236419345084     
 -0.157680861751710       -1.34368976886639       0.317690188243817     
 -0.185677069402908        1.04709425882609       5.481233370485924E-002
  0.909165033567470      -0.786356132380044       0.351182810630139     
 -0.856212542860974       0.292546961412545      -0.518480824952822     
  0.759714141959458       0.740998128618748       0.273685847808078     
  0.158296504168531       0.199320461199512       0.893452845428358     
 -0.943874391422475        2.16302649164833      -0.676575496464425     
 -0.692933401904094       0.256660907316060      -0.379817222174791     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.5787153728646       -7.79644686174696        16.6346340368931     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.31423429095852        1.29419441584328        3.64949395785497     
**************************************************
     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
--------------------------------------------------
  2.098222522580158E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95382805433333       0.244470711555457      -2.184926880101745E-003
  3.952890185387842E-002   8.13283297157816       6.322906186205060E-002
 -1.572107410273523E-002 -1.615008393747906E-002   7.73780114696683     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.533097108771301       0.768133639991204       8.648739473418685E-002
   4.60499716884382       0.845845819602252       2.289714712463576E-002
  0.466211717710045        4.92663754057667       9.446347609523056E-002
  8.596377651646814E-002  0.557326890778623        3.88925285973389     
   4.39639690681273        5.14231854386034       0.263364878626087     
   4.04898466447363       0.474321771031019        4.05448502536404     
  0.169653204110867        4.50762631763370        4.00080288851214     
   4.10054145026032        4.38830842130675        3.97063509918086     
   2.26696165602345        2.63596856644752        2.08629391486287     
   6.42426140981401        2.95853135895267        1.93037969724841     
   2.20690626073887        6.70736489032605        2.03154759404685     
   6.25973010018777        6.90982623547164        2.08789794888985     
   2.25889882545605        2.55631944931083        6.00337320292721     
   6.24568256829388        2.92446713267855        5.93578542532450     
   2.26079097220635        6.60242962898008        5.81293146873079     
   6.29590168621625        6.84142893676509        5.88607206899410     
   2.59471991766890        2.14293443454185       0.140431134879637     
   1.81347484829997       0.512827872243698        2.31849106407060     
  0.435496830324669        2.95961644058863        1.73411318667212     
   6.10227485193085        3.25436275963327       5.946296132563917E-002
   6.59998824184809       0.930431871352656        1.64749569669133     
   4.26708845550982        2.40896588517044        2.32093752872505     
   1.91298781501789        6.90897634559075       6.223044737408313E-002
   2.62002062303509        4.64179779157634        1.75167830336049     
  0.198873131420440        6.28136722534368        2.31427169251765     
   6.56025172082675        6.57112524308628       0.201973761309741     
   5.80846516184256        4.94930904581920        2.24280095998485     
   4.33335787132641        7.17696015910559        1.72783317663021     
   2.04031810511099        2.89417459801565        3.97650094706607     
   1.89650343522642       0.372426420317496        5.47502168793653     
  0.462370454139849        3.00352660212387        6.25217135017993     
   6.54174559092953        2.74794152594183        3.92194957037295     
   6.69448401336664        1.12453318456833        6.09038241311509     
   4.22574981562866        2.09205159961402        5.66255372465343     
   2.41056385845547        6.40059321720216        3.90526123464319     
   2.86681919739090        4.74020420360361        6.20320207138714     
  0.156027063456184        6.11414424536412        5.63914716454536     
   6.08085342763057        7.25147289129663        3.93369097049224     
   6.07995162094893        4.65914325749517        5.60957300313207     
   4.47625712461460        7.09383751064480        6.24161132702443     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.143591060470     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.474509557829678       0.292177750338934      -0.309574764970328     
  0.279358407699353       0.550354386762550       0.798279216514733     
 -3.371128427983421E-002  -1.14918656207466       0.159750374352105     
 -0.404490852360411      -0.226892980925466       0.373408439850462     
  0.523200369547308      -0.439024359338169      -0.879900886664871     
 -0.464191942081601       0.112894791388566       -1.21965956341026     
 -0.262632249596686      -0.305232786559437      -0.340159566735867     
  0.372842031730390      -0.100358525814571      -1.962571711126819E-002
   1.44886393835389      -0.355073449760575       -1.00396697383452     
  -1.48227889061548      -0.549451093948484       0.504059360998554     
  0.224880504575839       8.384508949845744E-002  0.286574406671168     
  0.191965149093460      -0.140040719031598      -0.504532320379093     
  0.986773478875193       0.443981067735506      -0.485070165203268     
  0.837507760695998       -1.41919474709031      -0.374093538807358     
  1.901772432683608E-002  0.253719801255819       0.471117740376288     
  0.140210488232271      -0.610002809090145       0.283381385793397     
 -0.396939695151920       7.952592645106508E-003 -3.048306104888873E-002
  0.497324209917342       0.244183246389074      -0.300407945743373     
 -0.606190953366261       6.557574542367489E-002  4.603740964862098E-002
 -0.606435050311842      -0.111162740702980       0.511350889365983     
  0.244474973640246      -0.255727699064692       0.127529836908445     
 -0.602883460443267       2.103932723005676E-003  0.333010208803476     
  0.380413696937783      -0.244938864213466      -0.130310217456443     
 -0.357757226550337       0.654247253387496       0.300583526443207     
 -2.547544348222693E-002  0.209034567027126      -5.195194054788264E-002
 -0.347366358797641       0.657495483251927       -1.13251659935009     
  0.604442322795529      -0.790894689806100       0.765937545551394     
 -0.129945803931240       0.173861519139897       0.241939844239332     
  5.362660675750173E-002  0.148121359673472       0.574863062882492     
  2.749714562925298E-002 -9.724771046911901E-002  0.274683999116672     
 -0.111732422131081      -7.804759991043310E-002 -0.125636892037547     
  0.468691486635633      -2.643508451738680E-002 -0.210907753159305     
  0.231425868838360       -1.69975187429592       0.514191107916285     
 -0.416386453925039        1.10616125130274      -6.545719244009065E-003
   1.04903522792252      -0.579698477922414       0.872378395615989     
 -0.811103369262130       0.363468805306063      -0.651967248040916     
  0.689175189429252       0.908920266965829       0.398835071630845     
 -3.867195202948691E-002  0.330613856091052       0.966937737213206     
  -1.10477630733068        2.12784489731741      -0.644536916139503     
 -0.596300990670233       0.444007878504440      -0.361641203877885     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.9698267198418       -7.74303765299473        14.5923176522687     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.19780813465946        1.04118652666920        2.93572728586645     
**************************************************
     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
--------------------------------------------------
  2.098222522580158E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96056357274927       0.231283211644763      -2.397027159294303E-003
  3.952320005405532E-002   8.13158064735916       6.302887280125158E-002
 -1.572430374496895E-002 -1.615340171289828E-002   7.73939075396400     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.524054895137246       0.776224728585534       8.472669847170748E-002
   4.60980760376267       0.836484293768849       2.168134800368679E-002
  0.470889538175919        4.92445667631408       8.827116603184010E-002
  9.212559630402012E-002  0.556274896858248        3.88534234669478     
   4.38497283469717        5.12885920943454       0.265154175005064     
   4.05056172053205       0.464874450503175        4.04616435371993     
  0.168960273283424        4.50080464660063        4.00368162165978     
   4.12208604172874        4.36420176875816        3.97277574477965     
   2.27300727779848        2.64088939397737        2.06946294293557     
   6.42761991272463        2.95246782762927        1.92746931833727     
   2.19157339277443        6.70342854374311        2.04098089983257     
   6.25444880648743        6.89259436399978        2.08356602050710     
   2.24861944884292        2.56955176137207        5.99142476718159     
   6.25406860233355        2.90738440544463        5.94907369347868     
   2.27027786491917        6.61039458826485        5.83720582304556     
   6.29913976397170        6.82912387097610        5.88480700089308     
   2.61534478411622        2.15106483141225       0.157558827229651     
   1.79531976026203       0.550833079152016        2.32488535471734     
  0.425304368421526        2.95852673549476        1.71683357259614     
   6.09098897485109        3.22950775494688       7.734447128730841E-002
   6.60574074925352       0.898630470153521        1.65112179336930     
   4.27051622553797        2.40673418001759        2.35198455045774     
   1.89111529184687        6.88872928701868       6.056494132013820E-002
   2.62593237298736        4.62135342150966        1.76208219625071     
  0.214566432859516        6.25802187129331        2.32314907561955     
   6.55205964971430        6.52838836463112       0.192653504987563     
   5.81020221995473        4.96199140836958        2.25403318012878     
   4.36025601580186        7.18370593017938        1.73187354499132     
   2.02353828115438        2.88849634182291        3.99184685007268     
   1.90500318252042       0.361942789417302        5.50742743830885     
  0.443341750237737        3.03591304327880        6.27892227286644     
   6.55614707517957        2.80324341714453        3.91998274552608     
   6.65574281556905        1.10330333873019        6.07062778464805     
   4.24098565876832        2.10023979877877        5.65859836405584     
   2.40805968795115        6.36845884833088        3.88721581914835     
   2.83473125730951        4.71715970333450        6.22443124296064     
  0.170064422093413        6.13236454465868        5.63554823572520     
   6.10959131266220        7.24459256106304        3.93503449248470     
   6.10468081678836        4.68368719543085        5.62836935563782     
   4.44912148144986        7.05108736744235        6.22782990311346     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.186745391846     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.347369335198736       0.280213508540916      -0.268483274931058     
  0.205564109706151       0.536163750195430       0.650707656555899     
 -0.140179226659126       -1.10395268555942       0.163831917240309     
 -0.495008697861682      -0.205256780055304       0.438357511708262     
  0.598394490666419      -0.442586847991464      -0.942468801300791     
 -0.395082455684795       9.259035578579525E-002  -1.04458352712765     
 -0.180776026562282      -5.654199012661965E-002 -0.232705760381245     
  0.276875583023869      -1.467606340388976E-002  0.119321272970381     
   1.19873855014591      -0.313662127545827      -0.635439811834213     
  -1.35720854944142      -0.512819865311927       0.715960833312583     
  0.201966302086080       4.405505322174964E-002  0.161396270624102     
  0.560165660507924      -0.163025503353879      -0.428689427102335     
   1.03687753213437       0.432634008316812      -0.197653391710956     
  0.687930391560193      -0.494154912470672      -0.567597811418095     
 -1.003572345924806E-002 -0.115265205390174       0.111724550977958     
  0.152141384080018      -0.752345802584422       0.267356942451624     
 -0.487559695820379      -5.510763094087026E-002 -0.274551505881576     
  0.624699128651563       5.107601930591114E-002 -0.363493239604840     
 -0.454257584589231       4.151964445248534E-003  7.606703185426869E-002
 -0.659710359879373      -0.176011300454055       0.243371449185733     
  0.240724959563398      -0.293373258376756       0.100529662877618     
 -0.540571889227527      -5.293905276558061E-002  0.252329053667008     
  0.515232787616282       2.816380282705945E-002  0.145017671887531     
 -0.327812476869362       0.549742548699585       0.272441616170759     
 -0.268942537503522       0.400959434490267      -0.219120122414063     
 -0.379902387761819       0.841933952592005      -0.884217396601349     
  0.512586311692040      -0.777867760312669       0.654668523080228     
 -0.433940961671736       0.181483108168263       0.212801536252112     
  0.127868239313442       5.722327850478987E-002  0.302968264386648     
 -3.666035858672147E-002  0.103803175400840       9.507289740676350E-002
 -2.470912804571373E-002 -0.510636578946610      -0.274085653051517     
  0.444568936747614      -0.425659874725613      -0.148027529639944     
  0.474853394826172       -1.64559931246333       0.607273248679391     
 -0.534056608496581        1.06474980837845      -8.228177998245113E-002
   1.13241510818409      -0.303804182381599        1.22200559839251     
 -0.688223358501973       0.450248589128512      -0.650091994161458     
  0.547080393956615       0.989154676684373       0.427190705812203     
 -0.198555883315524       0.432217077308112       0.772026756005336     
  -1.15719321662221        1.28847994823337      -0.477521254277809     
 -0.414430580397316       0.598195819053013      -0.306103331005374     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.55312055371275       -12.1690943692568        11.8961187508571     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.770415314879857       0.598773518282410        2.10881128471914     
**************************************************
     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
--------------------------------------------------
  2.159073410236838E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96824349573939       0.217351316427978      -1.876438821611447E-003
  3.951843783174230E-002   8.13071397163150       6.329411619132497E-002
 -1.572765170317774E-002 -1.615684103299421E-002   7.74103859524356     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.514399302993659       0.785781361729292       8.325145459420304E-002
   4.61501514330917       0.826501488813558       2.261876355259859E-002
  0.475867498872234        4.92075844892440       8.323006691162843E-002
  9.624207424314735E-002  0.555406576898533        3.88255638518774     
   4.37551441231499        5.11415309823633       0.266819000019241     
   4.05110171348179       0.455003424288381        4.03681145647672     
  0.168081779100148        4.49356179799798        4.00692174684949     
   4.14385245049627        4.34066560710358        3.97613697845820     
   2.28502519264869        2.64386083385517        2.04997655667051     
   6.42564976535384        2.94530459566359        1.92760111264900     
   2.17848355189879        6.69905073875215        2.05219263601693     
   6.25402683910218        6.87452550234731        2.07931186088337     
   2.24501506902770        2.58417242398818        5.97831919385594     
   6.26683473541115        2.88878604065448        5.96052496140396     
   2.28003246728230        6.61663635472207        5.86417273073471     
   6.30364362634764        6.81358871579846        5.88691383531081     
   2.62529497805716        2.15772361891744       0.171446489065012     
   1.78509604009259       0.591829428214671        2.32644316445183     
  0.412406602949370        2.95779909864216        1.69966099069686     
   6.07237422586372        3.19942159774278       9.967688077300822E-002
   6.61448213809000       0.859927385505335        1.65910948384607     
   4.26382248538783        2.40560862855456        2.38652516994545     
   1.87578410714167        6.86692968575327       6.435747361709497E-002
   2.62360202815969        4.60917706640750        1.77506095093954     
  0.226828325237135        6.23881614916889        2.33111698557944     
   6.54363186643738        6.49778168024165       0.176160175944931     
   5.82187011811721        4.96134703651220        2.27624844835241     
   4.37784903750145        7.19388890525359        1.73959549695056     
   2.00715764129410        2.88329696850756        4.00905343446665     
   1.91567313188506       0.359150662109063        5.53781159049198     
  0.423506990115080        3.06075274507511        6.30225463883782     
   6.57728253321000        2.85284104598334        3.91774158511850     
   6.62443382688641        1.05690262476484        6.06350361415957     
   4.24845938976957        2.12251118707309        5.65418513180397     
   2.42257919128238        6.33220550579492        3.88292751421550     
   2.79217190135675        4.69949392723204        6.23754976732310     
  0.193100770921155        6.16116129016778        5.63901625019565     
   6.13336436323601        7.24444310569411        3.94272167626555     
   6.11182020628750        4.72465098176597        5.64374217669871     
   4.41541600575745        7.02022319037954        6.20939278377484     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.322498445472     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.233943559019831       0.226023319691842      -0.240932467519880     
  0.127752313762348       0.508571268363923       0.467210643521683     
 -0.262416912314369       -1.01471743406700       0.178859325339132     
 -0.529360091838536      -0.212680506153263       0.508897760870131     
  0.625897283649750      -0.396231707660807      -0.996857263873843     
 -0.338070954098460       5.328618422977460E-002 -0.827286294756468     
 -3.836937618758850E-002  0.259501542549640      -9.944750937020130E-002
  0.152173815810602       0.124388109908120       0.295942601247298     
  0.777440730514960      -0.247080086991397      -0.218876273628268     
  -1.12572042958449      -0.489974694719691       0.942797349599126     
  0.211214843362189       9.039025519464937E-003  0.112594441622157     
  0.795413608129181      -0.110010284154589      -0.269641843183972     
  0.966648790243257       0.382503508008640       3.473786976788608E-002
  0.549588815042055       0.216108918942228      -0.680906680684820     
 -6.319738452145957E-002 -0.351057161309106      -0.186372990634716     
  0.141945537965716      -0.749473187215997       0.209287822459675     
 -0.443891883370656      -8.923870249330719E-002 -0.474088968153029     
  0.700658691407890      -0.142913779615811      -0.361730749983657     
 -0.285906452548429      -5.062463098622095E-002  0.119725397573934     
 -0.705825769853305      -0.212450182338557      -0.130449611060296     
  0.197251727199576      -0.244217548384313       7.003399499204946E-002
 -0.387838785084538      -0.121365558174246       0.120476172417079     
  0.618274991702953       0.288616945376098       0.337857516010937     
 -0.231493895838938       0.376858579314387       0.178415016109223     
 -0.388794565302813       0.561225660243662      -0.331421186699500     
 -0.421392076189693       0.896164029985929      -0.485339068206075     
  0.378540864077093      -0.668380415616585       0.409189747189839     
 -0.621435390968962       9.643567882854666E-002  0.167674466621013     
  0.181692008692429      -1.038911527718309E-002  8.756786452513220E-003
 -7.904740851331606E-002  0.191716837735456      -5.381073118878602E-002
  1.838505342783997E-002 -0.867750175001969      -0.419893104310431     
  0.317952779251706      -0.834735887767764      -1.282618740997026E-002
  0.549311431600090       -1.18414768321308       0.612689181995175     
 -0.524789109506782       0.963232351241006      -0.134634217492612     
   1.10909665157473      -6.886869761316423E-003   1.34865476520418     
 -0.489280920933213       0.546241173304312      -0.509063380508609     
  0.341299327808752       0.944778593982108       0.375334948935216     
 -0.284061215858789       0.466170777081684       0.433197712616160     
  -1.10795236287796       0.232513730337629      -0.308640126359223     
 -0.187681870042566       0.675140211516234      -0.179729248414894     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.538630209141766       -19.4060465185851        9.12297876617329     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.07548789037975       0.101607612549964        1.28366549206313     
**************************************************
     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
--------------------------------------------------
  2.159073410236838E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83842779597653      -1.060968018096640E-002  5.554974898390364E-002
  3.924691117369560E-002   8.01609431992778      -7.886104736867883E-002
 -1.597446303436410E-002 -1.641038755903275E-002   7.86251738165839     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.435053870515596       0.800283850999094       0.106574498659756     
   4.20285524677765       0.624008876733342       0.223262214161271     
  0.329497780742503        4.63767435613362       5.897872909207784E-002
  9.658584775147711E-002  0.488660078908487        4.02110978968826     
   4.33750163662757        4.71152617543378       0.200887665724277     
   4.09680666877686       0.573940538042443        3.99277337269506     
  0.172888192831766        4.55880834367275        4.02060471896795     
   4.20431338370950        4.42526276814347        4.27303347902831     
   2.20157940878461        2.57880560627038        2.10666566591793     
   6.11110358884204        2.56573804090879        2.09476124632357     
   2.28913634601188        6.45341209402402        2.12138151954556     
   6.14430221876890        6.65140299138957        2.06795663081235     
   2.18657406423050        2.50682661692952        5.94615696519773     
   6.10063155080833        2.50783322402396        6.00450697229830     
   2.10572615758784        6.51402700439079        6.00827387423222     
   6.08063698399570        6.58500624338907        6.00838438624861     
   2.59768550891578        2.18406128269952       0.223651504991036     
   2.09149285713005       0.547387464627808        2.41694121385494     
  0.342779771686962        2.80842390730585        1.59160255201194     
   5.67839102447748        2.74126115222494       0.193194003708689     
   6.32506536747486       0.639629334546774        1.85879104694183     
   4.12924430441980        2.62635155103571        2.64688366809277     
   1.86588899354118        6.81005509146087      -5.214415113015639E-003
   2.28373190469024        4.55576097759664        1.41671970645000     
  0.175909405000928        6.38344680228839        2.32799761419781     
   6.45985351260972        6.49394748522321       0.135434938434334     
   5.89683464437253        4.65589563145589        2.40670442904145     
   4.21735910404427        6.89096931060947        1.80591812077424     
   1.73669224755159        2.71348432379107        3.99946605474582     
   2.04887958548791       0.508614943817359        5.73635672162011     
  0.305290055570782        2.67642439409070        6.31234552158366     
   6.41561167597945        2.28473870800087        3.99402210351912     
   6.28370394725873       0.655157769413035        6.23323471524053     
   4.15774237221073        2.45369677184171        5.63100048789533     
   2.35405060577119        6.06478351585060        4.12643998529762     
   2.33426736553419        4.59371958380724        6.25929735357188     
  0.201441303154629        6.36507450596488        5.61174307130805     
   5.81083529741352        6.92423581130694        4.07287299925847     
   5.97152881958641        4.43407978356822        5.89680257938936     
   4.15881616538405        6.64461750782182        6.42756975697507     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.437866139393     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.791370446445985      -0.837838649973563      -0.151329635581561     
  0.948106522610291      -0.722692187892458      -0.807189336518799     
  0.218339140814530       0.774645095115184      -0.344950341936857     
  0.682993888816615      -0.354025152389115       0.287773826714408     
 -0.629352578993176       8.016001916701015E-002 -0.282694477997792     
 -0.580772380646513      -5.920492237498915E-002  0.557154000304595     
 -7.184536691608771E-002 -1.971281289316552E-002 -0.116575398374738     
 -0.433525476211889       0.640777995608934      -0.553416371896528     
  0.231973554724569       0.248575352975689      -0.100751572097753     
  6.168433843051697E-002  0.814088086534424      -1.225423809854105E-003
 -0.993747092016195       0.738239734885481      -0.435683820753833     
  0.242635320997431      -0.417532037154866       7.558860858462686E-002
  0.300764805344018       0.460924200990657       0.425286072892002     
  0.371830849223692      -3.773101347742858E-002  0.635967223742494     
   1.10328831739240       7.623108011741481E-002 -0.274673357952444     
  0.280611842727377       0.399992765172717       0.577158617597836     
 -0.567918978235731       0.125507629547076      -0.474229524426562     
 -0.102255938231476      -4.692946097503986E-002 -6.661136768274759E-002
 -0.881671029179863      -0.478639157354629       0.471354004440357     
  0.274716631028559       4.989039056320684E-002 -3.275807836556129E-002
 -6.219733229773362E-002 -0.183034861625513       0.260909907794746     
 -0.427922957182056      -0.798812196690555      -0.638717152938311     
 -0.262368993038853       0.508351563106500      -3.497300534149149E-002
  0.578570508796498       7.926922714845677E-002   1.38373672788095     
  0.454336110678408       9.328346415036512E-002  0.352679586796380     
 -0.200943145036058      -0.753570124736738       5.341847514743524E-002
  0.244709758552045      -0.389304393241361      -0.267074011211135     
  0.101140010576200      -0.353120035976930       3.109416182056017E-002
  0.194071806863241       0.641102685918921      -0.358546602609994     
 -9.822784587241411E-002 -0.600699040971391      -0.123453301505307     
 -0.712772465048387       0.102452847931559       0.265410466874970     
  0.243420071551235       0.467270918486002       0.405873297071793     
  0.129522237829204       1.578862374176936E-002  0.350523853141283     
 -0.451892785998757      -0.502774799518828       0.118493883845387     
  0.547647319669953       0.249236581709592      -0.425765874575483     
  5.755492334587230E-002 -0.439848568154740       0.384845156881582     
 -0.479755955297041       0.172194617079905       0.118359359008926     
  0.128938527452608      -0.124116465491453      -0.550341016001315     
  0.272320251036347       0.238059107408959      -0.300301703537220     
  0.100673191861223       0.130811815389340      -0.433239708066057     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.09239359872143       -16.1243715481822       -2.07650271866306     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.69672382702523        2.69908567200375       -1.18403038789795     
**************************************************
     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
--------------------------------------------------
  2.159073410236838E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83654125583827      -1.265439082222415E-002  5.527183102060244E-002
  3.925523443726484E-002   8.01374416731371      -8.864707293363638E-002
 -1.596198851266344E-002 -1.639757262214186E-002   7.85637751057004     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.443480108566721       0.790415437091076       0.120080927188612     
   4.21249951202750       0.618620282424645       0.220868262673220     
  0.321419364358372        4.63616351256421       5.270046447380108E-002
  9.334418522075691E-002  0.485469951341178        4.00574458636919     
   4.34841030374853        4.72056326605538       0.193964433996446     
   4.09806854733744       0.566548325158144        3.98368081418617     
  0.184494380133714        4.57408451184949        4.01091600425669     
   4.20832682868463        4.41157292281148        4.26302211541274     
   2.21721147184228        2.57479225663556        2.11318470845476     
   6.09494674337656        2.55232178193603        2.09015324281545     
   2.25512951869546        6.45285251239977        2.09220465357370     
   6.14719302387277        6.65122895493749        2.07137727695026     
   2.17864447590095        2.52114537679481        5.94542257750932     
   6.09233317284317        2.49869570916787        5.98614686320302     
   2.10750826409320        6.50474926076526        6.01347626801956     
   6.06879349814201        6.57341027143542        5.99447940746876     
   2.60182664502537        2.19832086377837       0.237995854236935     
   2.10807666169815       0.543368679686811        2.43160128515710     
  0.320700346292968        2.80894102550480        1.57225293361462     
   5.66369065989066        2.73229033677750       0.217338240997645     
   6.33651910799202       0.627945500909975        1.89791389575533     
   4.10627568841993        2.63577459534222        2.63395850635427     
   1.89496163271453        6.81246544998644       1.104911238015605E-002
   2.31382688732994        4.60647372108386        1.39915734602916     
  0.160881706277389        6.39454186853162        2.31133527410760     
   6.46255189858340        6.46669119544926       0.109143151939804     
   5.89988778517368        4.63058157974884        2.39487456872188     
   4.20405075890737        6.89272281494457        1.76030996019809     
   1.74635634281179        2.69591601347437        3.98753536352542     
   2.05158427114379       0.525636383550750        5.74212262444717     
  0.276652655716369        2.67298850331380        6.30777229269616     
   6.42185908619366        2.29943544290718        3.96593829397862     
   6.29590561384925       0.697867581124875        6.21420741086950     
   4.14589099831291        2.39849245612129        5.60884183877049     
   2.34612751917683        6.09386249284473        4.12683391139785     
   2.33482376484966        4.58597329136682        6.28285503841392     
  0.180486877564534        6.35296748953559        5.61078067435555     
   5.81753170454234        6.91001714687201        4.08734372939594     
   5.95105427993484        4.43782880789122        5.87882266217296     
   4.17820890252171        6.65705156756853        6.39991806713584     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.390682182107     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.747044610732001      -0.627175054652993      -0.309359443419247     
  0.717748330923403      -0.539889785148105      -0.903940790238283     
  0.255034794920507       0.610312942747494      -0.312063935529672     
  0.784367030867203      -0.207238248298999       0.508242471394829     
 -0.623309616933639       6.251456090562579E-002 -0.198954407132428     
 -0.707448851489648      -0.160699865479150       0.628900311317676     
 -0.180430525201561      -0.227592262559389      -0.114571303069442     
 -0.486464639632873       0.693357659930726      -0.573539589317422     
 -0.192017623646961       0.330320080385425      -0.311871889980540     
  0.242692494110205        1.03133588360072       2.932971865879700E-002
 -0.510307630185964       0.956490474505489      -0.300998463954683     
 -0.217346770008521      -0.586191504262852      -0.132408187314704     
  0.219792764674723       0.201036801863255       0.459583571222134     
  0.384288322226827       0.436484427375640       0.634406270974685     
   1.02434678785841       0.311706150236283      -0.407456085118037     
  0.503867512332255       0.481324204481770       0.635358607699997     
 -0.545896034313256      -1.884825113465774E-004 -0.505962386269385     
 -0.264039234555340      -0.228244648592062      -0.176049687217190     
 -0.457731888816543      -0.458510819919759       0.580607682579638     
  0.248106927622697      -6.492670492144845E-003 -0.300756019495090     
 -0.130470075072604      -0.150754506552013       6.669212277492588E-002
 -0.123825177903300      -0.866905026599741      -0.520608499293536     
 -0.406795893040137       0.643633185686939      -0.170351493432875     
  0.217826883906446      -0.268569549674810        1.50541428244928     
  0.737212774498812       9.820597682723753E-003  0.399132600931383     
 -0.228248767827416      -0.546969204789021       5.722374158975202E-002
  0.220782549102723      -0.196470137082932      -0.191530944228362     
  0.310887715636605      -0.452499768015017       0.311348154541953     
  4.438761933871571E-002  0.873142706120737      -0.244653693862275     
 -0.218508810403445      -0.654911287624608      -3.969129058663372E-002
 -0.408836270775820       0.239060524316758       0.225190249045042     
  0.178619397634474       0.430699198413982       0.608738164239658     
  0.141322761673841      -0.714238298338620       0.462332299927786     
 -0.281065289100177      -0.119673499593240       0.164332033457157     
  0.553882067330192       5.412726096691103E-002 -0.530020790540942     
  8.378512247662581E-002 -0.499646461202557       0.134992403459270     
 -0.292332919505079       0.187308794267223       0.134398173260204     
  3.229046074840150E-002 -0.125066061385637      -0.689822018308907     
  0.230127091785255      -4.232869075185820E-002 -0.259003890652696     
 -6.496278385303433E-002  0.105197248285404      -0.359410733016696     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.42810167053771       -11.1074758681761        3.10052963071353     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.43673195890126        4.19951954848008       -1.61637979123518     
**************************************************
     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
--------------------------------------------------
  2.159073410236838E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86223978080434       6.854483895410765E-002  0.184974331378051     
  3.928041721480739E-002   8.02137679703799      -8.269376383081105E-002
 -1.611925195309067E-002 -1.655912759982118E-002   7.93378146056910     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.501597758935246       0.822686016749089       0.129112154397103     
   4.61697010995634       0.585098388682492       0.343729899133468     
  0.626391513039163        4.71469656742852       0.233615147310143     
  0.457169357348265       0.365521881390919        4.09468743087410     
   4.50514313377486        4.64223214219048       0.231318565163038     
   4.15853740144001       0.470932587311220        4.23578150765996     
  0.285609011814922        4.39063372993912        4.14852940398276     
   4.21233896262847        4.46288733598215        4.31319686027019     
   2.34989311389061        2.63490815952815        2.17612587083890     
   6.23749350998373        2.47208853705056        2.24562241021101     
   2.36207369274382        6.56746809051809        2.18161241860552     
   6.37536968427958        6.46966079488400        2.26067078850282     
   2.42801699970221        2.52145709582090        6.15145339116994     
   6.47559515416105        2.52266810487002        6.23028066914632     
   2.36304030334979        6.59357388536614        6.24548100623747     
   6.37337178853271        6.61686526798743        5.96273605090196     
   2.75481260328542        2.21112559532564       0.268827226270077     
   2.07092032291509       0.561731854296081        2.35943230958270     
  0.454117797960943        2.96930471177961        1.72284663494874     
   6.00177186851696        2.71691135211252       0.164002936523449     
   6.67204118368153       0.487322629966207        1.86596112545095     
   4.30918461647938        2.15089530003288        2.57795526653920     
   1.74983893896821        6.81098341824171       0.126155708956232     
   2.60494168966171        4.63822682504331        1.82971478992123     
  0.532073367243182        6.25052421610996        2.46089575705632     
   6.61082543724400        6.21736560275609       0.449740812644796     
   5.93910182946636        4.49278584775306        2.56217580480359     
   4.32025542256969        6.87348471459855        1.77939109491076     
   2.13280781269896        2.82358321137232        4.13536703368985     
   2.05368453585143       0.485256740511616        5.98038181913341     
  0.494026289032317        2.83675912804931        6.25885658528556     
   6.77883360422960        2.20073049320138        4.17847299169613     
   6.59969400449857       0.498834178664247        6.47027976027955     
   4.30298542215081        2.43563506420094        5.77690602718336     
   2.69556532223605        6.45803320042451        4.13191566661118     
   2.69445743936139        4.70058275410769        6.56973578309988     
  0.397304441453582        6.31112160064137        5.49382847077240     
   6.05540691323047        6.96700019326404        4.02507020675369     
   6.17289633651629        4.60561076942454        5.81778453606081     
   4.50740986390803        6.76373123883157        6.47147403592476     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.362291256897     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.540185623561749      -0.216183893232808       4.544467269864663E-002
 -0.296870023737068      -0.178654111575675      -0.586668821758696     
 -0.434712352947692      -1.292835628629888E-002 -0.821650486374206     
 -0.688809253873938      -0.478438291577121       0.113783041374354     
  0.472268233471883       0.593583009898687       3.311160272660750E-002
  0.257077783434140      -0.134198445587749       1.773245343540794E-002
 -0.235126541136389      -0.203466474969419      -0.614275209439203     
  0.335379909717943       5.328372865206003E-002 -0.289725029779094     
  0.548075222386984      -0.959370731288533      -0.460657128466358     
  0.928533088220394       0.569370777708345       0.618547993608245     
  0.769302777478717       0.551719111718235      -0.704311705465380     
 -0.303415479466024       0.685028833123061      -0.403622738312718     
 -9.732451104215799E-002  0.289618758349650       0.310491687533836     
  -1.40261083492272       2.973429177406996E-002  -1.18512302763440     
  0.117483925867991       0.211649662162400      -0.737200504414905     
 -9.064329501115251E-002 -0.371961954261777        1.23928246721053     
 -0.263936780557869       0.480237201377985      -0.377968070661770     
  6.004150001296373E-002 -2.023866161516205E-002  0.359128169853007     
 -0.143433816314523      -0.934460136337603       0.565065532973373     
  0.145251977110524       3.606459675101014E-002  0.742494978955998     
 -0.592705591334784       0.639631960228832       0.461104825313158     
  6.337993287131806E-002  0.525551658464934      -0.346918685562319     
   1.01733598204776       0.114663559598354      -5.209833746235121E-002
  0.631360363600752      -0.435576926365850       0.293217104926196     
  -1.17849244416471      -0.364566299455235       0.189940469417335     
 -0.167520766840715      -0.722744563792259      -0.651493853021510     
  9.822669568110885E-002  0.216588164615242       9.836541479477735E-002
 -0.205694645825789      -0.404633839783782       0.407557777027381     
  0.196971402192741       0.242804080614373      -0.149890408091110     
  0.492152652535498      -0.312464408556692      -0.138534176769253     
  0.290642983576193      -3.659346293751755E-002  0.859193448288329     
 -0.452637932979982       0.579435733607154       0.391066384688416     
  2.250216259688366E-002  0.384874633447335       0.304606535294085     
  0.491190271104616      -0.314301072975322       9.606472954186461E-002
  0.734378188235853      -0.319150196476415       0.380333263969277     
 -0.317914432635725       1.772960408003807E-002 -0.530815513678607     
 -0.269039607388239       6.746083473298469E-003  0.528548309331480     
 -0.309123734279124       0.106416609658401       0.141804223183823     
 -0.397000495398556      -0.134729238516299      -1.549055519568695E-002
 -0.450137686251165       0.260121354447974      -0.113166187763528     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.29123766076756       -33.0334340815102       -7.23722724792037     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.615346527716833        1.86970307125559       -16.4505680156666     
**************************************************
     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
--------------------------------------------------
  2.159073410236838E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86047481903256       7.494820320897246E-002  0.197810748360609     
  3.929952555493977E-002   8.02662894832499      -7.947750629960146E-002
 -1.611086554786161E-002 -1.655051233934414E-002   7.92965373140720     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.506769330241720       0.826121051054383       0.128230839198830     
   4.62508000021736       0.587878701031756       0.352741563513491     
  0.625539525611247        4.70923118128423       0.240952866770990     
  0.459272701837612       0.368370545184696        4.10494063316254     
   4.51249137350025        4.66206908709401       0.241996783832177     
   4.16018306750739       0.480072792531712        4.24674765532660     
  0.295417651307287        4.40549943909547        4.14401945337854     
   4.22078333810988        4.46784725096031        4.30891523048941     
   2.33366048764561        2.62585056931232        2.18152531938755     
   6.21571345749444        2.48266489505354        2.25955418924715     
   2.36626723027168        6.57665725689687        2.17421119237729     
   6.36174261136064        6.48267193172302        2.28637115443114     
   2.41810654476015        2.53281724159721        6.16106725153524     
   6.48252346285867        2.52050887787074        6.23269864219122     
   2.36698724401436        6.58489792254504        6.24186297319826     
   6.36199178662888        6.61440181348002        5.96744221538171     
   2.76056536918943        2.18795055731293       0.285396731443916     
   2.09175782868118       0.587200923568303        2.35613744886146     
  0.437825952811219        2.96014058577369        1.72235272968313     
   5.97204006762075        2.73524704818508       0.188285852350172     
   6.65895675684722       0.440905924145027        1.86255188652488     
   4.27552864977698        2.15546801661140        2.55934094919977     
   1.72548855864580        6.80504499862523       0.116315609947090     
   2.62734004141850        4.65342077558617        1.82824634010973     
  0.540422880382897        6.23701568779898        2.44792340756995     
   6.60823292499583        6.23311417404695       0.495018712303722     
   5.92163963223812        4.48784300364548        2.53894153867524     
   4.34927640130253        6.88408383592351        1.84611181615957     
   2.08038710318513        2.83301820904372        4.14936688528342     
   2.09333603020616       0.485558131810930        5.99283892426185     
  0.513856186190851        2.82664843727832        6.28589714970578     
   6.79556912580404        2.21058181251031        4.19127356270081     
   6.59790790486056       0.496519574899785        6.46137999288945     
   4.31184828514102        2.43504815723487        5.80338239508130     
   2.71171122571736        6.46674768209625        4.14220801417842     
   2.71987885607534        4.70622652055686        6.55758862911840     
  0.378191474665487        6.31489560505882        5.48672871997411     
   6.00908309410521        6.99949514962306        4.02330102718921     
   6.19355724427180        4.58595566976247        5.80837878199833     
   4.50745003926318        6.78766126309289        6.44803156181928     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.229988922678     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.478792343515380      -0.304898353121830       0.102142513871433     
 -0.338422605895020      -0.194765152806230      -0.574267438793177     
 -0.492350128863319       8.561229639621595E-002 -0.759356405474760     
 -0.555448787193447      -0.499504343330938       4.579842069276539E-002
  0.497980916765743       0.453369275438929       7.505782977940387E-002
  0.108051240071996      -0.160563569332642       4.112421319758553E-002
 -0.265317037140251      -0.264326150475863      -0.655000625558244     
  0.222836131281387       6.946207716273894E-002 -0.244849838819527     
  0.667311344806265      -0.871903938857895      -0.498167753929587     
  0.978771132607967       0.422850640199440       0.504312480741463     
  0.875057280028574       0.568629263490661      -0.477571325356029     
 -0.266478992605782       0.696129627848036      -0.581765119560316     
  0.362711372291909       0.159382801913677       0.296064985446336     
  -1.50230487582472       8.636548889080790E-002 -0.990621695575062     
  0.128996343408689       0.436356763056515      -0.770125746402265     
 -4.904735407552614E-002 -0.255529371430356        1.10360719745939     
 -0.431922113827739       0.644018191176560      -0.463872665567541     
 -0.200060545555991      -0.267842800883679       0.435675898963856     
  3.992821260941842E-002 -0.885905225635389       0.525045744274857     
  0.343142473265747      -0.145651423744590       0.524103714826355     
 -0.463058826125955        1.01718173372122       0.536550251742635     
  0.277276558414173       0.584091008458164      -7.611655629661238E-002
   1.16505292917499       0.142373969233996      -0.101411917805242     
  0.470476714445494      -0.651332426413615       0.271141381535759     
  -1.35585206125492      -0.278511798386528       0.349749183744863     
 -0.177518739133718      -0.926465213078329       -1.08761803464029     
  0.129262213102513       0.417075735097628       0.329981602790803     
 -0.398260313295210      -0.352991025799743       5.572275940869983E-002
  0.550084283933279       0.123726227213302      -0.272442577199720     
  0.232649745373532      -0.329650620214369      -0.237203440854819     
  7.755162921012725E-003 -8.495274989368067E-003  0.865969673696381     
 -0.554772337948003       0.525208427781105       0.325898190919711     
  0.105678120542144       0.491915402579592       0.395299926368628     
  0.251452071913864      -0.205770120539800      -7.182772773596796E-002
  0.539177422736678      -0.365564895783857       0.447061795394086     
 -0.446082584588060      -7.665623331300009E-002 -0.490582941155683     
 -0.103632605981894       7.386467000809481E-002  0.489521604779894     
  7.502581562964800E-002 -0.124777240036503       0.459122929031157     
 -0.508997892985882       6.668771065221965E-002  5.360578589604042E-002
 -0.405802632177884       0.112028295987691       0.102466499818887     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.7647657487324       -31.0635475701681       -4.57425769790722     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  5.188305387814218E-002   2.54071548957033       -16.9650354567901     
**************************************************
     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
--------------------------------------------------
  2.215993012981156E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85819591395335       8.205858452027011E-002  0.207864015942641     
  3.931254618231946E-002   8.03085981908947      -7.571324268518312E-002
 -1.610156675344753E-002 -1.654095979163291E-002   7.92507693075949     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.513263429518623       0.829024178456679       0.127977254902132     
   4.63238396931226       0.590528521797757       0.359453572037019     
  0.625360753707162        4.70242322790386       0.245968825407252     
  0.460412571882228       0.370973953407139        4.11431534333473     
   4.52056534796665        4.68196176278108       0.251962423995550     
   4.16276183808490       0.489527225988416        4.25557435867808     
  0.305637857393776        4.41895488252232        4.13847941234206     
   4.22842875720499        4.47160710951987        4.30336793470881     
   2.31997314585234        2.61155019232524        2.18601514984154     
   6.19882715575333        2.49650571102506        2.27222063366708     
   2.37258802492080        6.58633704110196        2.16487906457064     
   6.34646472309817        6.49972868051258        2.30750008516220     
   2.40870317948849        2.54574139147552        6.16939707932258     
   6.48267842339110        2.51954274893449        6.22762302119569     
   2.37434439134586        6.57814930183551        6.23313934556514     
   6.34805400005128        6.60961210835832        5.97368784179568     
   2.75850252114683        2.17793503604538       0.294365345937560     
   2.10585352122381       0.608415427031287        2.35656062250912     
  0.421696143371333        2.93904241466496        1.72902039853241     
   5.94627441325335        2.75047433337252       0.216704385294770     
   6.63966199673916       0.409758631287368        1.86287772511322     
   4.24327472659620        2.16788687706615        2.53943009028631     
   1.71428109146139        6.80013990488661       0.110493114317278     
   2.65267180269682        4.65996655213683        1.82942234075181     
  0.529982072982186        6.22075360848061        2.44121680298571     
   6.60589619561856        6.23380394608253       0.523136904899218     
   5.90692235995547        4.48837130757176        2.51869085874390     
   4.37213407582626        6.89032045868349        1.91094645027744     
   2.03537499909893        2.84423197125762        4.15917301822028     
   2.13593006374602       0.484553775892260        6.00150552067483     
  0.533754884381305        2.81722575116013        6.32410290039288     
   6.80377266638039        2.22609149698136        4.20515325897669     
   6.59593269874658       0.498750256876589        6.45189858253093     
   4.32208414486663        2.43162485527225        5.82560523091700     
   2.73529291195629        6.46977117370367        4.15805937951224     
   2.74046734070941        4.70395782094985        6.54018401163380     
  0.356796717941197        6.31831240392165        5.49160817924604     
   5.96292236749963        7.03078599702745        4.03011337370493     
   6.20648822349706        4.56745715893440        5.79784157404523     
   4.50275048402635        6.80989871793807        6.42547713968196     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.119098729650     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.419334496110000      -0.390864490924689       0.136694013867623     
 -0.411084166174677      -0.145694702500991      -0.569330594050802     
 -0.486071831678752       0.132629327176824      -0.628687107430881     
 -0.478127062432275      -0.506294485315917       2.222829019526824E-002
  0.473104660523060       0.287342336731031       0.102738638564131     
 -8.184635691973324E-002 -0.100327346806055       7.289966009148337E-002
 -0.331965915730669      -0.269691732135575      -0.671975302703916     
  0.107394929121331       9.161040124911786E-002 -0.235046895910827     
  0.753611498527381      -0.672828150542502      -0.540345367444110     
  0.975182082107819       0.339709039084350       0.387181017016430     
  0.793960640579377       0.463087559062574      -0.254358815662845     
 -0.190723686167197       0.622180361677998      -0.715284363313747     
  0.832798831514614       4.072267375685969E-002  0.277948522449339     
  -1.54044582048443       0.151390521473067      -0.727751526247623     
  0.115636401667878       0.551393752094489      -0.752388935462668     
 -1.065630838122901E-002 -0.113886935468764       0.990291531188561     
 -0.534331221588232       0.688788949448776      -0.487033372794817     
 -0.398163973298082      -0.487959017736223       0.476895868893579     
  0.190233029063534      -0.765445310465346       0.432993045449386     
  0.505934282300020      -0.305176575295733       0.285791801280956     
 -0.316373383479760        1.26111033812252       0.568405702166790     
  0.491170052091463       0.569803232662395       0.180384107152352     
   1.24336766874733       0.149771447491239      -0.198058304904509     
  0.254283169357091      -0.750387276058909       0.256948151877515     
  -1.25673773971246      -0.150881330553394       0.432876559267739     
 -0.239139270360463      -0.965549545642309       -1.29645103882790     
  0.165734257463796       0.550646072455978       0.537532579543561     
 -0.534171715691682      -0.257752437834623      -0.341853889124657     
  0.839722465526614      -4.927162843147585E-002 -0.338255028083004     
 -3.876507429355064E-002 -0.311806531350457      -0.321898169949585     
 -0.346042497840283       7.189861075471152E-003  0.783223462651667     
 -0.598098049785953       0.430900758946746       0.246470595121371     
  0.162939001449511       0.527413949226765       0.480450202994846     
  3.133220429569507E-002 -0.117627412533240      -0.196218280068168     
  0.269413520446917      -0.384557718096848       0.513975307115839     
 -0.540216852630339      -7.824701838740472E-002 -0.435941251844542     
  0.106587343757195       0.111639776190662       0.410250367667745     
  0.527320305612340      -0.393728010199050       0.622744258791370     
 -0.573431339310637       0.257608429712126       0.129121250397167     
 -0.346689552845092      -8.354133461086240E-003  0.337631600585748     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.6854641347320       -29.7156656937167       -4.42600105699865     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.17305986430819        3.01849130490013       -16.8918159653844     
**************************************************
     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
--------------------------------------------------
  2.215993012981156E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85535808044821       8.861555626005257E-002  0.216506577915756     
  3.932189382249902E-002   8.03443502981189      -7.171356231724529E-002
 -1.609161895559887E-002 -1.653074052995215E-002   7.92018069522809     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.520478073793208       0.831861584102339       0.127851857379812     
   4.63835581145064       0.593741356637160       0.364023935303863     
  0.624158328962140        4.69507271669015       0.249882902540518     
  0.460524138251866       0.372887993757109        4.12313444208042     
   4.52954930551626        4.70087750508146       0.261137520983477     
   4.16549013079819       0.499138330818435        4.26347641314431     
  0.315441025551769        4.43086738832075        4.13317264720346     
   4.23500135751809        4.47539500627759        4.29746058053865     
   2.30981135440592        2.59485750337399        2.18868974244896     
   6.18593422174532        2.51148185468229        2.28559355782376     
   2.38101453664416        6.59838875831295        2.15348257161043     
   6.32977499796280        6.52006001243403        2.32441271257919     
   2.40164132678450        2.55976750003248        6.17903739735586     
   6.47533187423472        2.52025894552801        6.21738922332359     
   2.38232282710301        6.57312192647758        6.22067568962695     
   6.33080774328212        6.60254904937329        5.98185708953255     
   2.74866963850616        2.17732022439421       0.296264911661942     
   2.11210012761567       0.619827566903214        2.36403751434658     
  0.407409489789004        2.90811494145903        1.74355882893258     
   5.92635780394438        2.76080177534564       0.247798075282150     
   6.61357023488532       0.401970816062771        1.86907115361999     
   4.21425362335586        2.18746638172003        2.52214095507816     
   1.72163326594683        6.79626388411689       0.105880375796631     
   2.68023878474615        4.65813962054408        1.83366898465176     
  0.500892933080211        6.20255483006520        2.44170608211151     
   6.60279836533732        6.21951092162530       0.533363997067352     
   5.89762167233016        4.49454588697337        2.50439551890771     
   4.38565518121414        6.89026319296428        1.96817016583542     
   2.00261959246288        2.85109259721270        4.16442860049929     
   2.17762889669994       0.483100372535304        6.00527201116939     
  0.550702489689301        2.81017616619121        6.37242993107995     
   6.80462148628666        2.24804983953260        4.22135503758665     
   6.59582697103944       0.504179745861739        6.44437878154404     
   4.33403969762577        2.42732953201271        5.84429824762122     
   2.76577461582284        6.46818928131326        4.17588857781002     
   2.75331897507706        4.69303272998412        6.51510137321075     
  0.338316952178425        6.32520797429258        5.50736060162903     
   5.92317553819914        7.05679824931029        4.04828074293596     
   6.21228391258489        4.55302799122731        5.78781868479759     
   4.49394958787809        6.82881392363707        6.40723287790239     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.105784923100     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.346399638278543      -0.483764137440214       0.157117135859337     
 -0.492330862632797      -5.984468751555130E-002 -0.578468335531767     
 -0.418462538358782       0.147735794112398      -0.455617741774515     
 -0.457754388725971      -0.495185631472659       3.571126035970471E-002
  0.392554208345129       0.120318114189342       9.673941614824795E-002
 -0.283161526842276       2.231125017667395E-002  9.879832477559689E-002
 -0.390345996440709      -0.234100676741158      -0.642796423353155     
 -5.977846375061167E-003  9.115719826067124E-002 -0.250868769101095     
  0.788349918243916      -0.398573830895366      -0.538719433143632     
  0.946332436850149       0.298719716251072       0.268881137685857     
  0.571104858696263       0.242182414952245      -5.401241096991071E-002
 -8.303088323430126E-002  0.481086431914278      -0.792032984313251     
   1.23014942655005      -6.143327081795524E-002  0.221459637507193     
  -1.50690645758949       0.196784535662437      -0.431803213439953     
  9.690888041042008E-002  0.572936187704658      -0.720953472457959     
  8.826772653454584E-002  4.221806150704856E-002  0.925594023779224     
 -0.559482170102852       0.629512276951111      -0.446475790935600     
 -0.498918000280780      -0.666209536865885       0.451436485593437     
  0.297860446662187      -0.581667804135468       0.289272983790166     
  0.603977010939225      -0.403102736255511       5.054657048963314E-002
 -0.179411028143744        1.29487515765563       0.542803788013760     
  0.697041560742798       0.478557899032764       0.390746442394950     
   1.21874970337204       0.133681555597222      -0.242707345730085     
 -6.020353397815930E-003 -0.705737253715156       0.256579138301382     
 -0.949459808122403       1.604740705060476E-002  0.420219665989253     
 -0.341127348765994      -0.800198523338163       -1.20513831518639     
  0.198548180104090       0.603957027150934       0.686500035886487     
 -0.567984316878870      -0.132717954151363      -0.715676127946222     
   1.01599165731064      -0.211846475708106      -0.328479673483265     
 -0.290045398878884      -0.252094652428489      -0.384892570475837     
 -0.670899020387672       4.522398670159983E-003  0.621329291578558     
 -0.589657807985507       0.298346162321051       0.169476007183689     
  0.181215232560413       0.559084851441764       0.557859098849707     
 -0.159558041248878      -6.055182501603487E-002 -0.263189032096108     
 -4.636799691339753E-002 -0.378538491829748       0.556308775958679     
 -0.577744927212674      -1.619489757453514E-002 -0.346365092194886     
  0.299006863990595       8.424719844438983E-002  0.289772514171740     
  0.970815273278414      -0.660742574132164       0.527595446741035     
 -0.588799010391405       0.382113396215576       0.207459622468696     
 -0.276779128707323      -0.103156130179659       0.565780260382528     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.1557943783775       -29.5742922782874       -6.14333834228057     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.58216999775661        2.92652485325411       -16.1622956881620     
**************************************************
     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
--------------------------------------------------
  2.215993012981156E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85178273508928       9.455613399071162E-002  0.224155844441337     
  3.933007087542068E-002   8.03826823862804      -6.651251522662727E-002
 -1.608154261805543E-002 -1.652038922087333E-002   7.91522119337528     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.527751564716834       0.834727470935948       0.127670238924617     
   4.64271264062430       0.597206895549954       0.367896884679199     
  0.622111132072882        4.68944461876341       0.253980321513847     
  0.459861106551299       0.374166998982577        4.13242795769647     
   4.53810492615364        4.72016853414502       0.270549986434761     
   4.16734702053277       0.507645155993727        4.26988262362700     
  0.325162627727197        4.44241786244595        4.12809397453930     
   4.24104821462543        4.47946295154945        4.29076265472418     
   2.30374450700674        2.57593978309172        2.18977648248272     
   6.17517458772359        2.52793796211429        2.30048769699714     
   2.39053594992666        6.61227494564670        2.14373086441189     
   6.31054243907079        6.54300098820533        2.33852636357223     
   2.39931490803720        2.57521308690018        6.19058362645508     
   6.46072257390092        2.52134681958808        6.20296015859796     
   2.39165130510437        6.57269502673514        6.20538861859197     
   6.31239083080965        6.59572304719843        5.99216306987054     
   2.73040919018323        2.18497495494540       0.291925234911704     
   2.11270450576569       0.617440767993073        2.37714098574320     
  0.395419919861409        2.86925290944390        1.76199916026623     
   5.91345476912097        2.76543861658483       0.279364645221547     
   6.58379956412201       0.414501140568956        1.88067148377343     
   4.19558301263360        2.21220362699972        2.51117360337193     
   1.74401746952463        6.79281761473294       0.103604500690186     
   2.70805458148814        4.64676666457622        1.83871479173163     
  0.458238486466727        6.18304420868311        2.44879179150829     
   6.59376923940701        6.19090340422910       0.524431016378823     
   5.89136042825499        4.51065956504768        2.49938886548991     
   4.38611768758208        6.88627388762824        2.01573448838478     
   1.98660056417838        2.85365689561218        4.16506460562538     
   2.21524630816158       0.484833176036140        6.00381263880916     
  0.559140529281066        2.80425516979819        6.42869120794797     
   6.79315404437331        2.27478758891912        4.23958239900146     
   6.59710683201746       0.517190403038932        6.44100531630133     
   4.34263487055765        2.42074586023370        5.85799490348110     
   2.79558173136531        6.46185837139236        4.20047002021847     
   2.76087650617994        4.67745532432989        6.48373110336405     
  0.325380848101680        6.33588258559268        5.52719168303584     
   5.90037932400324        7.07317434616951        4.07449355743224     
   6.20843130549447        4.54690905918872        5.77980680132971     
   4.48170611871739        6.84777551038535        6.39523202807603     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.214769027523     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.267770950465558      -0.554836269332805       0.165986845298474     
 -0.573741682494261       7.661743132063092E-002 -0.617355939072822     
 -0.315448801923027       0.132087306316229      -0.290941064236774     
 -0.481057195176922      -0.454052356190686       6.006407636727726E-002
  0.283448380595639      -7.504143046832099E-002  5.987412623200529E-002
 -0.427381944353227       0.121379102577899       0.126178155270735     
 -0.424072324686838      -0.216996733677736      -0.552334345605629     
 -0.133861399445254       6.420115997200639E-002 -0.265177585027116     
  0.767586339447560      -8.795563663931945E-002 -0.491632592521251     
  0.936198288612001       0.293142789930349       0.131182135419486     
  0.301864568303695      -5.642815588010133E-002  8.437478376813998E-002
  6.850538435282244E-002  0.263006878542151      -0.876150932570713     
   1.40941749510992      -0.134640504489652       0.131724363853759     
  -1.42265034382940       0.262857413388026      -0.100131628793232     
  6.565931086693945E-002  0.489214251919186      -0.644967502198540     
  0.235932532432541       0.187543963079236       0.918144471040374     
 -0.485452721800450       0.480507692336695      -0.318745251155432     
 -0.499697036254208      -0.719605969159619       0.383567480120940     
  0.346015720009798      -0.364565836743708       0.154137275015573     
  0.614653134632889      -0.425210095691712      -0.158596180383114     
 -7.191095441641723E-002   1.12756316535691       0.478384278648473     
  0.834473089038949       0.314288252700694       0.526288943009046     
   1.11410660388566       0.117401023723917      -0.259226355791455     
 -0.291156823859070      -0.547932054157660       0.287807506015700     
 -0.554316673037466       0.203237896302050       0.327272845073886     
 -0.454365886327469      -0.434844685827610      -0.872219489293643     
  0.248214636914942       0.542275544877211       0.755356981354026     
 -0.458501475376015       8.757313912692709E-003 -0.996004874333909     
   1.04199869821312      -0.330242369209156      -0.264221451617677     
 -0.511936180503003      -0.171189438620965      -0.440741127669043     
 -0.833381071221232       2.999756909474466E-003  0.355449811450245     
 -0.517631577280706       0.139272124668027       7.461096540765230E-002
  0.170105826097964       0.556488446978851       0.600599191384943     
 -0.273584626780252      -2.588408113094970E-002 -0.275195124646102     
 -0.347213068435479      -0.325718250082606       0.522386665520002     
 -0.581099400839879       7.455887689249728E-002 -0.222281035003138     
  0.435710001503241       2.492602260308824E-002  0.169861628535286     
   1.24637700897260      -0.806557750878993       0.286629704212204     
 -0.539170036016927       0.398555917711197       0.278528310390177     
 -0.176394347973897      -0.161503639361363       0.760124953494839     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.5672438830747       -29.9247820622537       -8.18061545960960     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.77219447842020        2.15973935438256       -14.9181053244152     
**************************************************
     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
--------------------------------------------------
  2.215993012981156E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84858961392805       9.871804659251388E-002  0.229887675695417     
  3.933110772583950E-002   8.04090806636027      -6.065794598169176E-002
 -1.607297038408676E-002 -1.651158306060618E-002   7.91100200063179     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.534988464060153       0.837556025313439       0.128947730210029     
   4.64600225399538       0.601423145073140       0.371421475507577     
  0.619007679311161        4.68457307317268       0.256864597124882     
  0.457989336437996       0.374828339802123        4.14338531441540     
   4.54643766898007        4.73757948033215       0.279873337418232     
   4.16823584343628       0.514620617672461        4.27533657788244     
  0.334812916123709        4.45331772824428        4.12264432791982     
   4.24778709394295        4.48082598829534        4.28297768854038     
   2.30001302041498        2.55516318791554        2.18849800269436     
   6.16800828558386        2.54433758895822        2.31558987460135     
   2.40106222649093        6.62477997321894        2.13485124857589     
   6.29277914368737        6.56414750226887        2.34903084561531     
   2.40252009340745        2.58894393894876        6.20335406555023     
   6.43995239354474        2.52239697809931        6.18781213556364     
   2.40106350420835        6.57604858156022        6.18720794599764     
   6.29451665246541        6.58794578251781        6.00446394401702     
   2.70683070860502        2.19552887462778       0.283713521146689     
   2.10356136489088       0.602161760231593        2.39134499535945     
  0.387530462810875        2.82311144787133        1.78306283757725     
   5.90927607762108        2.76094415001073       0.304411479367860     
   6.54906877334679       0.437502371678126        1.89681817642053     
   4.19028548959516        2.24037076347617        2.50718827598941     
   1.77962980521815        6.78813597102701       0.103078801120492     
   2.73348089294878        4.62564531589779        1.84292033610139     
  0.407760779229828        6.16865131923689        2.46447528044270     
   6.58083553494058        6.14901852621249       0.503656496560631     
   5.88772003528751        4.53481898550078        2.50318489818857     
   4.38137549130856        6.88088340128696        2.04742585956935     
   1.98243203464922        2.85227272472058        4.16188828613775     
   2.24773940024504       0.485118208937813        5.99684232665873     
  0.555813314952406        2.79893974822143        6.49238219064987     
   6.77121642207949        2.29820718402851        4.25937009021594     
   6.59896248103427       0.536620219461668        6.44146869956762     
   4.34463760179088        2.41269505699117        5.86571089349274     
   2.82181062391416        6.44920803638740        4.22967670475797     
   2.75904536843874        4.65960146096596        6.44859689171229     
  0.319491376315803        6.34688997142137        5.54860958111199     
   5.89924179277739        7.07542344773745        4.10969513313534     
   6.19695756860895        4.54386568006932        5.77533661621384     
   4.46771219203712        6.86492922164831        6.39347123628654     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.392909986636     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.162413343982710      -0.600933547225469       0.168832375071976     
 -0.649561195574963       0.221309816501654      -0.670199854555047     
 -0.167487247407844       8.300002921401485E-002 -0.169542116493701     
 -0.535533637557873      -0.406501886418755       7.426963248793664E-002
  0.129460187830393      -0.285676289042294      -6.938682304708910E-003
 -0.438176723154484       0.130790767909845       0.126925385884650     
 -0.447241194767738      -0.231531593695353      -0.398595030905799     
 -0.276087750803145       9.126563561628671E-003 -0.269536503541346     
  0.751376391162882       0.221635608582155      -0.373469851612400     
  0.932454179391998       0.281026728836904      -1.619619979313629E-002
  4.864598396260961E-002 -0.355337872851506       0.154625206512728     
  0.190940742411217       3.744036319373527E-002 -0.828482461228485     
   1.28344150109272      -0.168288189450473       1.730085271360780E-002
  -1.27977876924123       0.335530367937756       0.247974491724733     
  3.004105790680865E-002  0.297585432962930      -0.486581492652473     
  0.417877072730869       0.281696557006155       0.961106359542548     
 -0.327652147321397       0.286394024978410      -0.139072253489376     
 -0.382787808184275      -0.632299437646467       0.300897998566942     
  0.310119215650533      -0.121159704908962       4.396855059533281E-002
  0.545217635934809      -0.345965165290950      -0.311559392182532     
  4.847353120387548E-002  0.838524197197794       0.394336176624090     
  0.841358055871734       9.478925341361252E-002  0.595186180309130     
  0.933419138786926       0.103458009304843      -0.274038581170659     
 -0.565573971636289      -0.318380251403714       0.335024036123735     
 -0.160871043733163       0.350217107103467       0.159687917799898     
 -0.518951651297530       3.884372331941479E-002 -0.510579765983322     
  0.319067643931188       0.390187734773974       0.738444982311042     
 -0.251950210135830       0.132546439639824       -1.10980797958002     
  0.960835016752264      -0.406935748566991      -0.165118565471523     
 -0.697932080708493      -4.510876836972641E-002 -0.485196142012416     
 -0.761759033043248      -5.454576095774203E-003 -1.688760172501995E-004
 -0.406452803329305       1.138260310224627E-002 -3.470835325530119E-002
  0.143098549804937       0.532954774328712       0.615011793099794     
 -0.301452588315095      -1.123954245122352E-002 -0.243156176636587     
 -0.574146249934580      -0.219553415646946       0.397300329290190     
 -0.533312126768611       0.174450935418295      -6.856325874225036E-002
  0.495032508807260      -4.092480424450987E-002  9.050735608622713E-002
   1.24032098143634      -0.774544133359458      -0.102176019828896     
 -0.434880035595426       0.313035053287637       0.336385668610764     
 -5.614271277889431E-002 -0.200016303659875       0.886462022072887     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.6157221398930       -29.7928732657408       -9.14574393133904     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.44925705349712        1.06421764963228       -13.4319936516243     
**************************************************
     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
--------------------------------------------------
  2.215993012981156E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88977946510708       0.118249427975069       3.589515124507414E-002
  3.830207545779928E-002   7.89800641754874       0.103684434590050     
 -1.588938238729678E-002 -1.632298516082526E-002   7.82064129099803     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.647869013366288       0.568393219255878       0.232563659326671     
   4.56812573433020       0.776884578263459       0.216438854967161     
  0.639290030381060        4.54153214474983       0.218596698017195     
  0.198437973244018       0.390390110237309        4.20756455071907     
   4.53285551925875        4.74176338028389       0.251159435591229     
   4.22007170632641       0.457014589559138        4.17078859740023     
  0.415177738491147        4.44362483782659        4.09813921178798     
   4.32110639654415        4.30059913364410        3.99434966086565     
   2.47110049215633        2.52968754826685        2.16787252151908     
   6.57660239829819        2.61077351587820        2.25610143157089     
   2.50481160779677        6.53387688307745        2.28551040532176     
   6.57536079222873        6.58444304384148        2.31130926222879     
   2.34904279636509        2.48673880062563        6.08373060798318     
   6.46387698761064        2.68043183599120        6.20492381431517     
   2.44056708333719        6.36436033930670        6.22387397430541     
   6.43243620941843        6.56376729710635        6.23775831779716     
   2.60322603789694        2.16415975313387       0.313067901789113     
   2.39147195284375       0.636232452080531        2.66325594075091     
  0.609261203314460        2.63588789757085        1.87566389689446     
   6.26238161599274        2.83872778742227       0.268610364798518     
   6.70529084959255       0.730705888586919        1.92214622947297     
   4.56180137173803        2.37231352164997        2.43281276929420     
   2.05597188545624        6.60289969267064       0.244925965289111     
   2.81107117233328        4.38187063524664        1.83914113710631     
  0.573031187702103        6.41305358538180        2.73932427048960     
   6.75527278410306        6.41996488896027       0.350419870668543     
   6.37625985157823        4.59402541972191        2.61210761872539     
   4.52017286236593        6.61121707338516        2.05485588041924     
   2.31580725901721        3.01781394351677        4.10656204205890     
   2.09429888532233       0.427972710074727        5.83644115742155     
  0.429068490357099        2.94408948342888        6.31404535246254     
   6.75386094596061        2.42621180525886        4.20395752108035     
   6.73611400111152       0.726570902305624        6.48636801611620     
   4.28468544439158        2.14654938546318        5.90867907949146     
   2.68980660751716        6.10306178706538        4.34002890807392     
   2.73303537880039        4.51230475513263        6.55041887559822     
  0.362354211710224        6.13291439499634        5.79979467267466     
   6.24863334416295        7.07078762353585        4.04861120668684     
   6.04569896625319        4.53180051371527        5.97815176159844     
   4.52207890242695        6.89493920983788        6.50630460694098     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.423967187628     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.922673555186066       0.616661600840467       6.532456310790605E-002
  0.931121419560645      -3.909582225963513E-002  0.278922690936764     
 -0.111915127816082       2.736583937098740E-002  0.247189784363551     
   1.74030076734516       0.261723204706284      -2.218209540603197E-002
  0.825219744359253      -2.421471660715603E-002  8.544750669149986E-002
 -0.154851471402808       0.133456408952243       0.268328943759042     
  1.528243225090323E-002 -0.213317627627412       0.846662144336788     
  0.539547668593756       0.371037858302135       0.942064329229089     
   1.05393894493203      -0.388996287412358       0.702425550464888     
  -1.14668841265890      -9.286395228388303E-002 -0.533265731301730     
  0.529464157732292      -0.272111244833111       0.350549873441667     
  -1.37596058061517       0.284762941787270       -1.35205249602101     
  0.838925235380413       0.112681467960802       4.933209018983110E-002
  -1.03308172563399      -0.586343309672583      -0.707453263485502     
  8.159003595046226E-002  0.981731487129627       -1.21684526712510     
 -0.615982018198720      -0.132223510451994      -0.460980140331863     
  0.178240701465148      -0.357227874179354      -0.604406868755849     
 -0.466074958103351      -0.164873183726750      -0.653296898743177     
 -0.675793206409632       0.590667634343468       0.237486342414840     
 -0.589538483967109       0.601513382581667       0.415101964601838     
  6.901051263356922E-002 -0.554935883455508      -0.208855576483109     
 -0.496038048147820      -1.552933877633782E-002  0.126464367207975     
  0.357922543550620      -8.592755670297646E-002  0.514912477696162     
 -0.757572080458397       0.777212139255388       0.268878793386950     
 -0.161731941513077      -0.315624169273122       -1.14619677618873     
  0.412025223800639      -0.758651150898989        1.10370762170055     
  0.130241989415407      -6.169904622074144E-002 -0.497855871300010     
 -0.141645873312941       0.249034442389022      -0.398218159364484     
 -0.149488309339052      -0.544753434868561      -0.105755295327011     
 -0.248296312766270      -5.680556232948959E-002  6.488550430705946E-002
   1.18319137786898      -0.356514311517774      -0.122429925867114     
 -0.338332911478857       0.349043000442353       0.333322139797765     
 -2.732908767633211E-002  0.173661691696765      -0.585112439767431     
  0.795571087705710       0.311702933751443      -1.774824066542117E-002
  0.764339849696087      -0.101979729836376      -8.941642917363513E-002
 -0.148134603024621       6.033248530883472E-002 -4.042143177503148E-002
  0.152939128227128      -0.109079914914169       0.437755809406787     
 -0.720944240098532      -0.609378251928456        1.85702034266570     
 -0.393942008390068       0.290689125484352      -0.512679983500049     
  4.342026119270857E-002 -0.364225339630373       5.156476565506367E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   40.5498524813437        26.1215517091054        32.9859257983969     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.30383045348470       -2.83800728350017        2.96598037785592     
**************************************************
     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
--------------------------------------------------
  2.255097180673104E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90271646517047       0.113716074314219       1.849713801191147E-002
  3.826228380223074E-002   7.89395804361167       0.113603213551438     
 -1.588985527225874E-002 -1.632347095027411E-002   7.82087404162290     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.650711059540973       0.552794570698860       0.243263258792564     
   4.56890628376526       0.782663342832566       0.205469712559013     
  0.644510805834524        4.53703334045508       0.217215383988278     
  0.193165195537306       0.393821714727055        4.20402932475275     
   4.53046843714811        4.73811873644549       0.247103329039494     
   4.22988977884192       0.442311585089706        4.16909270590651     
  0.414063779086482        4.43736055800613        4.10522509095854     
   4.33872413820287        4.29585823456007        3.99064431139150     
   2.47707423793735        2.53923741651690        2.15053704436580     
   6.58445918140839        2.61841189744172        2.24985721289897     
   2.52863174182180        6.54263388651005        2.31965761481142     
   6.58596155056323        6.56834316270431        2.31063842777939     
   2.37209199159014        2.47869713875863        6.09654209451278     
   6.49509873979237        2.67201691959385        6.18556260985838     
   2.44148836586705        6.36308732914190        6.22279117168346     
   6.43424432417830        6.56557046320634        6.21936615814229     
   2.58555557291080        2.14717738791738       0.276763426783132     
   2.39698941845990       0.651298594591121        2.68769482615150     
  0.580726592733609        2.62707116333629        1.90781150886965     
   6.27419737585055        2.83026802180662       0.260062669888523     
   6.70293783372656       0.696035377895805        1.91732309903911     
   4.57858481362613        2.34936620874624        2.41817539094119     
   2.09802302735204        6.55208686891465       0.227824254442347     
   2.83134477043833        4.40507098067277        1.82917868558146     
  0.617785374932847        6.41789084537085        2.79787227707220     
   6.74924793413779        6.38029457438050       0.332526796286152     
   6.38013122474927        4.57861328596820        2.62761387260689     
   4.55593579127729        6.63904077174644        2.06571638787719     
   2.35065838431780        3.00908667263226        4.10677977555610     
   2.08237500286230       0.433943462290860        5.80704789216482     
  0.460063434785104        2.97291774782069        6.33632207489812     
   6.74732701097129        2.43739858781222        4.17863831393797     
   6.76049432500117       0.706554970825852        6.42931431280709     
   4.32180410483842        2.14989587260542        5.88508531343487     
   2.70221968262195        6.09266642421763        4.37251283244316     
   2.71267491309993        4.51765269206586        6.55374545501343     
  0.379281199991116        6.15684816163967        5.82294831433303     
   6.23956631941201        7.08487706199226        4.05882606031857     
   6.07360693645597        4.53825578797591        5.96275663972638     
   4.54272415370770        6.92821013347891        6.56331262486549     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.315349072327     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.949836002180258       0.379729080465800      -6.719242874224501E-002
   1.10569992827929       1.744996309829830E-002  0.463478948113803     
 -0.166842549890804       0.160259841402716       0.329258502422346     
   1.76882958953342       0.398621557827220       8.806794087331878E-003
  0.927685923902514       0.129268604508820      -4.885958437228684E-002
 -0.209293270639801       0.376027882985531       0.271990897556303     
  0.243153596347959      -0.219802625296774        1.03983514138239     
  0.485068417068864       0.202645741878197        1.01443266315884     
  0.973346864686727      -0.474913729048675       0.967522706616502     
  -1.31710328492842      -0.561761891583162      -0.711717102725417     
  0.553286179042425      -0.256518039014000       0.136274298775763     
  -1.26728006174735       0.502572416358459       -1.16806982857164     
  0.815592198831282       0.179253117658249      -0.336552650039055     
  -1.09743971555048      -0.457313521773276      -0.587819811979393     
  2.601248605531583E-002  0.997412411438404       -1.21382266578183     
 -0.301392727851244      -0.175167653039374      -0.337634538788827     
  0.129737101915846      -0.261102442115656      -0.226530464347707     
 -0.489577193829886      -0.323204136527684      -0.952450854192581     
 -0.219478478622037       0.610471797171745       0.109869952330634     
 -0.527791313188869       0.526912552113350       0.337129647310660     
  0.282447044038642      -0.250406509619337      -0.369636887646378     
 -0.494821759612191       0.181382601635541       6.293659961275690E-002
  2.974070885804450E-002  0.524531820790401        1.03656959697894     
 -0.790828552559459       0.482338515091089       0.405622788116134     
 -0.685270449214627      -0.394263157746557       -1.42612326277130     
  0.582014484958052      -0.676191493419134        1.38703981536913     
  0.165987287901640       0.233983792692319      -0.624997604706281     
 -0.447006190380129       5.600713021651591E-002 -0.362167345522630     
 -0.340729056897155      -0.400295766544928      -8.841863571788039E-002
 -9.430483013832096E-002  1.564707170184760E-002  0.292114015989548     
  0.822942664621019      -0.644697287492824      -0.393488152896593     
 -0.181318391213179       0.287825259272637       0.534390232818116     
  0.119518979002617       0.399179381330413      -0.254977010512007     
  0.529876601515515       0.389256935845661       0.174512767990178     
  0.981982714570857      -0.108126386874177      -0.399048805657829     
  0.144961881718688      -0.210409665869593      -6.389695561646344E-002
 -0.137771831782387      -0.246641153507139       0.350797364020737     
 -0.447237420611441      -0.960299791017530        1.58209890834697     
 -0.430283970231668       0.209914450077813      -0.520197901341861     
 -0.123374838181227      -0.642356566937418      -0.337021320019971     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   35.0607250961156        23.7327856535616        34.1929081798771     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.43389597141436       -2.99100472288788        4.53895841360410     
**************************************************
     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
--------------------------------------------------
  2.255097180673104E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01628011019593      -5.608658095725889E-002 -0.256464685325471     
  3.813943298139321E-002   7.85665550432563       8.439731523061793E-002
 -1.598330362096343E-002 -1.641946939582598E-002   7.86686865592845     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.553439970906053       0.496187771861224       0.238065195220069     
   4.65438509294307       0.699908323545177       0.203321094620088     
  0.781160686846904        4.46153253930570       0.280867128832329     
  0.467019029881381       0.445595467509140        4.10691219047985     
   4.69454630890877        4.74935769253949       0.166847608143176     
   4.42365713077643       0.440851156689320        4.11753868853357     
  0.470713565855267        4.29668943382237        4.29404351149770     
   4.55757151493818        4.22247955307779        4.19055943237015     
   2.50630396514390        2.54196796520798        2.13894147027394     
   6.56553053688102        2.53713661328934        2.10343700952817     
   2.47032437109050        6.33073780412505        2.18790102161627     
   6.65581545565581        6.37148312862242        2.05178323016195     
   2.41032130252480        2.50130274942145        6.19360203392957     
   6.54237901708168        2.37048797321194        6.03827591153373     
   2.51339146998118        6.31520725587301        5.98795273047751     
   6.67559343850375        6.42773043658318        5.92180370382001     
   2.61957022385126        2.07027501298991       0.197125157148242     
   2.10111293053064       0.370023192910341        2.24429755075063     
  0.526138310243228        2.81318195818420        2.16882788843595     
   6.04558819661462        2.73255833256974       0.151002490401387     
   6.78421234467989       0.572097175874683        1.71352541585517     
   4.38017458175641        1.97956557900631        2.39227915337844     
   2.08856279319017        6.52088194352388       0.288578590395127     
   2.80330113929075        4.39128204405851        1.75559283182414     
  0.545126452849322        6.03804285118830        2.56339106912141     
   6.82264722012926        6.07580218851959        7.67259362878812     
   6.18266181527507        4.42677613845001        2.41791974237245     
   4.59498300334021        6.61904299777171        1.76707158156880     
   2.23935740773091        2.78523930408931        4.22208796240833     
   2.21864368591373       0.583340372149172        5.88923973978088     
  0.429995879038202        2.64402067487850        6.51630698288087     
   6.81254543530669        2.27243897217340        4.06037508963705     
   6.64585197116650       0.411254798827808        6.34169337038490     
   4.45976930687433        2.27765371175364        5.76447584733806     
   2.78029446426169        6.01532177105083        4.07608038933338     
   2.73974934650735        4.37727405529858        6.42060399803260     
  0.502653886133464        6.42163565210717        5.81616021972545     
   6.28314724257572        6.87245731569333        3.98731941457835     
   6.36044584549271        4.43950090770093        5.62580342597170     
   4.61454540153444        6.55287121102386        6.14971231622518     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.206692915279     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.651697912710652       0.207821899906638      -0.116224029053619     
 -0.257586126418018      -0.309134388379542      -0.291539583519999     
 -0.503008718441234       0.329612616949241       0.205805644068107     
 -2.195027405765891E-002  0.255064782066038      -0.158978237311313     
 -7.751360035148325E-002 -0.182896075238544      -0.482873249522238     
 -0.377179650839535      -0.605516137944912       0.287092536010147     
 -0.512247304311157       0.398966831170895      -0.250282035199427     
 -0.718100662594705       0.428702395910576      -0.151853305305083     
 -0.149762867951471       -1.49116601073995       0.613570446730194     
 -0.595590137983693      -0.812080499466143      -0.559206884787624     
  0.796662058506688       0.226146937347765      -0.104774914582240     
  -1.15439015136221       0.287175481176992       0.232316760043166     
   1.11138155460563       -1.18788143314919      -0.836559372846718     
  -1.02574409546401       0.720486581742941      -1.707678671382709E-002
  0.636572004089676        1.14987374273322       0.880377782699583     
  -2.26250249563026      -0.139679538551155       -1.12823166284481     
 -0.112183215474737       0.505955042988050       0.115445238725207     
  3.174295837334317E-003  0.499494661909468        1.09056867741153     
  0.147884278191310       0.261816822015872      -0.685280400866692     
  0.513715625678660       0.176194501242237       0.123580193856869     
  0.472446927085551      -0.264592733801367      -0.184385938429847     
  0.400084836425875       0.925003291882325      -6.698590033395251E-002
  0.201983797281082      -0.291116302516124      -9.634878222895982E-002
  0.173665291838216       0.582702466448750       0.192309177403645     
 -0.461290217530016       4.126699885189820E-002 -0.227825629327035     
  0.724922942776404      -0.797520162644025        2.27592045427058     
  0.290095678616417      -7.009791389030287E-002 -0.282351104670413     
 -0.166289309607012       0.121450709191714      -0.207057197163111     
  0.209763985754464      -0.231243246050228      -0.194852492688767     
  4.223858455953938E-002 -8.834841203740851E-002 -0.577833750506831     
  0.467484247350060       0.272621515425022       7.713804029275227E-002
  1.011717001946796E-002 -0.420044045741558      -0.408435132557177     
  2.923711241458081E-002  0.483631466069920      -0.400190719468948     
  0.451462664960723      -0.186586637011952       2.701077933309353E-002
  0.276778912926771       0.153782877751054      -0.680033859250210     
 -0.509853161409963      -0.320571991280173       0.357110704892015     
  0.312128157413116      -0.798545966647144      -0.220255557373182     
  0.875811360143536      -0.233099333465759        1.13037849310414     
  0.625834647219752       0.542129767602906       9.140795161057769E-002
 -0.512894467188300      -0.153054338352750       0.611968133608809     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.0720080208008        4.21606320532690        5.13821285542302     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.95942986156525       -8.56825561902509        24.5548561942827     
**************************************************
     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
--------------------------------------------------
  2.255097180673104E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01157036404454      -5.583773251679866E-002 -0.252507919115702     
  3.816707743144984E-002   7.85587018408533       6.882815961325994E-002
 -1.598605661570763E-002 -1.642229751658751E-002   7.86822366040931     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.553224063059112       0.509295841534264       0.223528409653476     
   4.64802872228694       0.691186677731931       0.208489353847737     
  0.782633639201603        4.46424833517385       0.275135567536791     
  0.478513801701204       0.441706257832671        4.11006913402497     
   4.70925499272748        4.75161844178760       0.169024678502871     
   4.43142885571557       0.441765492375900        4.11580563346374     
  0.468076311198680        4.30526630597056        4.29222758914569     
   4.53925144514371        4.22765864400592        4.19474598845112     
   2.50595614476290        2.52674330697314        2.14045022988117     
   6.56846213935462        2.52822155496221        2.11920249750294     
   2.48205752043962        6.33549812487178        2.18392173248807     
   6.65729857521498        6.36426085935934        2.03024941455290     
   2.42226191977770        2.47408071040895        6.18170037805117     
   6.53436814783646        2.40017342410307        6.03574233503685     
   2.48201861324234        6.31856586999541        5.98067619996980     
   6.65198043503889        6.43721165352189        5.90758745901527     
   2.62158810381882        2.02930417080117       0.163064510390123     
   2.10560596111607       0.367157621174369        2.28687014465036     
  0.546855427940481        2.82543436532935        2.17954721861469     
   6.01738286029626        2.73610130489134       0.164127794319412     
   6.75299064970377       0.540199701894837        1.71396777429085     
   4.41942419806338        2.01559411672784        2.36579046451450     
   2.08171919056073        6.49684714936587       0.289146264047719     
   2.78273154770496        4.42354859833862        1.77121030236839     
  0.558757426250333        6.03058647571720        2.57766468412021     
   6.82223452103075        6.05976891579130        7.65276985859748     
   6.20566121799279        4.45258854580701        2.44287681820239     
   4.59916571765098        6.59850351454305        1.77202468366276     
   2.23112103089217        2.75078774903939        4.21434003877184     
   2.20482445069428       0.594340302243148        5.87712442702353     
  0.439201088978542        2.62297193920469        6.53949858012509     
   6.81166130604546        2.25684403108118        4.08411003958842     
   6.61554732981480       0.382087075896733        6.30518796294177     
   4.47094201108183        2.27880314635748        5.78176534116302     
   2.80385061096686        6.01932134918092        4.03684303222522     
   2.72858785665894        4.38498568073286        6.44451733454856     
  0.512187730266838        6.42655562845732        5.76990506745689     
   6.26874019928190        6.88310624553933        3.99207191293333     
   6.35080530358726        4.42853376910597        5.61620524609251     
   4.61339861058261        6.53686438449428        6.13110730192640     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.304341476120     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.554655554757712       4.881331916810339E-002 -4.353006324791524E-002
 -0.125783277745776      -0.230804268182136      -0.328428729587035     
 -0.403683906926866       0.244929056782323       0.288212939900518     
 -0.192826698163430       0.311082050608681      -0.195303528024042     
 -0.377422452777091      -0.289726270077279      -0.497816706113341     
 -0.358676281385113      -0.492099136938709       0.209297952549024     
 -0.466286167810362       0.251971652001205      -0.310423755730893     
 -0.643914507810081       0.468981229483885      -0.279343866205574     
  6.480003280622161E-002  -1.08691863513359       0.502695214253077     
 -0.693025431054537      -0.632547226637621      -0.576447038757783     
  0.617547928858419       7.607993834224687E-002 -0.190795143970108     
  -1.04123889281309       0.355231467105802       0.495034628134534     
  0.985879694897484      -0.662915383596377      -0.764753091675668     
 -0.944777243883756       0.301960053948503       0.175006452055090     
   1.03006978445990        1.02748935398442       0.700032039610690     
  -2.04629565797437      -0.422164506509751       -1.29297545531874     
 -0.102916790284224       0.540777668195850       0.518861103734792     
  0.103887541961890       0.516521390763927       0.711368873033753     
 -0.176470500360022       5.848776537462858E-002 -0.789618608679653     
  0.758599159378884       7.898626594566471E-002 -2.769975500293274E-002
  0.696872671772019      -0.121098337433537      -0.280664738593780     
  9.915999918587190E-002  0.730583914849362       0.177318267809463     
  0.113681822758529       0.166105809486965      -8.797040690199204E-002
  0.308612769601763       5.922697720849080E-002  8.344917090301088E-002
 -0.529175629490681       0.164586903876091      -0.325541401197439     
  0.772128425653928      -0.707903231071924        2.31221537678547     
  0.301737124292123      -0.317700321867896      -0.319205572240223     
 -0.262489120622994       0.262326450084977      -0.277623375798348     
  0.298573613571069      -6.494032677497061E-002  5.254485513474173E-002
  0.134943285408899      -0.387737653986216      -0.515018709188516     
  0.282513315907969       0.300612035216027       1.938794283227396E-002
  2.871534632066539E-002 -0.333494813433990      -0.617066234120619     
  0.226298215326078        1.02130129367582      -3.855394660771282E-002
  0.240289978486806      -0.183789900857187      -8.521340495502383E-002
  0.264649708076294       0.169299770050467      -0.204044644387549     
 -0.507091734046233      -0.633300149102666       0.122985834928899     
 -7.649916685070639E-002 -0.813556330977376      -1.155701157776885E-002
  0.918232152542381      -0.341786049551121       0.945453846718830     
  0.684589428407085       0.671909877471237       0.108999712414727     
 -0.594627583996538      -0.129453949352242       0.628550683478734     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.1477336306393        6.29586028327291        6.82595058425278     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.22673412585086       -6.77158049719084        24.6767030599739     
**************************************************
     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
--------------------------------------------------
  2.255097180673104E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96627625770573      -5.607838010196702E-002 -0.190085812991825     
  3.854012631956281E-002   7.87201761178085      -7.675938879745951E-002
 -1.605952783267998E-002 -1.649777367768075E-002   7.90438567218522     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.549947583804555       0.644376364292303       9.898395027116827E-002
   4.60548996753693       0.603750499719499       0.228574157394224     
  0.763810172398577        4.50537319338951       0.241497919791579     
  0.539473916397705       0.436165544541018        4.14136189829295     
   4.78816652272460        4.71163651686963       0.187973184114827     
   4.47002916406957       0.414814940996202        4.14407754453342     
  0.408657099740421        4.38117507073241        4.24136087171188     
   4.33807158051353        4.32811591469063        4.19808407556626     
   2.51723187601566        2.38107324269045        2.22433956928553     
   6.50493464493684        2.42695049897192        2.11503498170039     
   2.58126372163657        6.39502316081073        2.11274842772916     
   6.58973580262145        6.34930291613937        2.05312145352964     
   2.58374475811262        2.32344550197087        6.12320468348636     
   6.45385923836215        2.54325854618476        6.10585086587523     
   2.47000421931926        6.38321195568958        6.11577765200652     
   6.31303064147934        6.42855006567635        5.90976657553884     
   2.71980895884022        1.96542446986874       0.218522215943237     
   2.49312047204518       0.467314154552159        2.55304855367941     
  0.512211757292932        2.59118008941030        1.88092191545001     
   6.27891973329225        2.75236934783406       0.177599108806666     
   6.82206441057292       0.372103004559760        1.66890587545661     
   4.54337698459327        2.31751775913162        2.51653109134491     
   2.21192182201330        6.79591417407644       0.126675400310364     
   2.86832341557898        4.40795327760135        1.86302015275742     
  0.561372605518023        6.25463653204462        2.57649204257954     
   6.81098205962971        5.96882183993438       0.183567785729297     
   6.29898235698935        4.46925396461978        2.53018163987866     
   4.66398159247137        6.71292071517277        1.63106789207630     
   2.33556785954102        2.72848885031466        4.17503506065319     
   2.45768052796957       0.385248120425933        5.70759686419301     
  0.430550602582619        2.56815860925377        6.53157027713706     
   6.81313467696354        2.10713789623122        3.98803293775042     
   6.44285219679476       0.578134571314879        6.45041969161967     
   4.48646244476309        2.31775742884510        5.79562470274329     
   3.08410171617813        6.23184254071291        4.09745362956113     
   2.52632099868374        4.39319812160774        6.28166166117494     
  0.544679047234110        6.23410680688126        5.77667768160113     
   6.28510861515991        6.79837975815864        3.76648636926741     
   6.38844046872513        4.43338531639123        5.69065467070889     
   4.40349101179868        6.49473887043784        6.48024819642833     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.431825653679     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.552973098477478      -7.979492986830337E-003  0.902676540353821     
  0.393463174937689       0.122770623020550      -0.226915152304069     
 -0.198653787867774      -0.266766985735921      -0.194761582730476     
 -0.300095880226009      -0.281371201380904      -0.355911115537750     
 -0.816826781658021      -0.912927207416064       0.307464340271181     
 -0.349792265124822       0.682441465356613      -0.316492680705968     
 -0.195359983161195      -0.175095531023455       0.152157014915479     
  0.496925444238413      -0.780768627821508      -0.694592670467064     
  0.558509657319155       0.633745042094366      -0.552871444278067     
  7.733818834070970E-002  5.689022691109671E-002 -0.193061549790368     
  0.446022693011393       0.204438426953291       0.236856801309428     
  0.121848673542040       0.674037430958486      -0.991490480581323     
 -0.813553274869045       0.845124144571322       0.292233210037132     
  2.935658218664008E-003  -1.13097691400990      -0.413589993071358     
  0.406795129198757      -0.206256033025008      -0.447227361863187     
   1.48739749700930       0.120320483317742       0.242412275002479     
 -0.355535608072286       0.757464179883719      -0.197937121476462     
 -0.608803689827519      -2.539190685111322E-002  7.691837136527514E-002
  0.711487118412368       0.438393469651173       0.367124764395696     
 -0.587925450275828       0.419064089074443       0.237874120393842     
 -9.026977101702890E-002  0.617455163635593       0.209352593940242     
 -6.161513314281819E-002 -0.523709187025750      -0.368042037583031     
 -0.238878933798229      -0.918996869877645       0.429457876454072     
 -0.604486184831906       0.353930052469703      -0.257216441451024     
  0.143316877401673      -0.588017731070108       1.768006399203031E-002
  0.574147782986238      -0.434207102045039      -0.312094992064812     
  9.651712817474536E-002 -0.177953729922445      -0.343384768065608     
 -0.163320934612899      -0.906677819351962       0.555414084796915     
 -0.697788334659897       1.957386804778402E-003 -0.311415009247633     
 -0.613713130604921       0.663548901261637       0.342009792104784     
  0.507372285165796       0.246509931833464      -0.437188116794455     
  0.442849327474996       0.133413095245930       0.511667802037568     
  0.203484654492857      -0.562287569232329      -0.578631261800238     
  0.702866817391545       0.340033870582585       0.207323068028488     
 -0.572585467727433      -0.337473911985424      -0.315291827541793     
  0.261283777617488       0.379701265987315       0.645425112610206     
  6.355134938524097E-002  0.691652500568735       3.215354302885857E-002
  9.468017706740821E-002  0.283204092445740        2.17576032234504     
 -0.403083091352431      -0.300426168960364      -7.885807947244261E-002
  0.392988127162340      -0.126567855461546      -0.372839776847728     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2183262713110       -1.70570257498537       -2.27304590220264     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.87022487153817        6.18827680210588        11.9587221111006     
**************************************************
     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
--------------------------------------------------
  2.255097180673104E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96296690686195      -5.455836956074526E-002 -0.180620855411378     
  3.857697375548454E-002   7.87359296114309      -9.118687499595386E-002
 -1.606865521432772E-002 -1.650715013497095E-002   7.90887810468126     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.545053513018143       0.659202640087299       9.341095219544651E-002
   4.60607519841192       0.597698910103144       0.227098210304524     
  0.760328729145081        4.50617138354771       0.236259515584248     
  0.538779799912847       0.434553954377589        4.14186814113230     
   4.78494600346539        4.70014847431705       0.191911366371436     
   4.47116723140566       0.412385883266009        4.14988997777164     
  0.401273663773553        4.38280874057482        4.23169093504297     
   4.32268855980933        4.33553771555300        4.19034107506238     
   2.52420280883305        2.39271869233719        2.22539746493678     
   6.49583229521803        2.42460153775491        2.10520752760627     
   2.58396026037023        6.39822075041770        2.11185258876124     
   6.58878744580060        6.36133447906897        2.06849516660507     
   2.57700731641012        2.33680616876656        6.13411433323661     
   6.45850919638022        2.52182278436789        6.11938442360379     
   2.49035990575989        6.36727403921691        6.13268440779939     
   6.31157455569170        6.43471852571026        5.93357400363214     
   2.72909434485600        1.98858482644268       0.220693257655189     
   2.53468214095877       0.475329046186487        2.54516034076058     
  0.524603754048955        2.54651429845250        1.86599957303122     
   6.28373131443841        2.77517066327868       0.191257079326906     
   6.81675127914332       0.398960382732446        1.68686594384740     
   4.54508797522979        2.27341441209248        2.53803214115290     
   2.23547579086718        6.81364980101881       0.111997971318882     
   2.86936527568775        4.40451643112743        1.84220983638169     
  0.588571806881957        6.26233022026872        2.58224924474145     
   6.79351241073634        5.95921152529566       0.202062787472086     
   6.29592803015346        4.47947908564636        2.51460006980284     
   4.67845765395530        6.70959042536755        1.62068916146861     
   2.31659352206600        2.74707205948248        4.14313708366104     
   2.48600689543480       0.430998694184897        5.71532673186946     
  0.443318962185351        2.58153714798615        6.48597152883502     
   6.82874682807536        2.10654398108769        3.99120871617055     
   6.43503404575820       0.526185477385924        6.48766364143111     
   4.50969882312183        2.35066577650055        5.79354999851569     
   3.07395281816186        6.24048667698940        4.10325209750458     
   2.52841396365045        4.42733101306408        6.25863410279876     
  0.566851583299918        6.24553362336030        5.82789352187569     
   6.26093820050684        6.79777299075416        3.73773148504086     
   6.35891498261969        4.40842949164622        5.69736542866735     
   4.41956610439969        6.51069228183405        6.53289336806019     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.372352260354     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.311537163998733      -0.170729396625316       0.909422514872742     
  0.178979403083150       0.126299676741566       1.280919900521951E-002
 -0.258210473177207      -0.179756359263667      -0.214347448811365     
 -4.645651451824023E-002 -0.135976717576240      -0.326232054584527     
 -0.755972638468472      -0.826683427846560       0.257839602960316     
 -0.447056243760251       0.831131327784177      -0.248979238639603     
 -0.246374526486236      -0.189200448370663       0.342931737353675     
  0.672651570171882      -0.893490121345758      -0.587651489954609     
  0.555020902289715       0.346241918233256      -0.685668598921349     
  0.245121807101345      -1.149196046348282E-002  0.173571129940052     
  0.553878697192181       0.323277199897635       9.050019343162281E-002
  0.152176807826370       0.435386974798998       -1.93355168745450     
 -0.494388286604662       0.898623231139446       5.845541112186747E-002
 -0.165152021322014      -0.768977532320458      -0.653842204158516     
  0.309145019191571       0.494823945044630      -0.560223989169973     
   1.50492111416114      -0.255204590723301       0.220241188132496     
 -0.398815001491072       0.782191225924243      -0.164857598945652     
 -0.828933580161713      -6.644076648913055E-002  0.146675153073572     
  0.672610724425337       0.667457989568091       0.318262061329609     
 -0.457365005368866       0.188942084388377       0.123552977763816     
 -4.909042824596030E-002  0.364631359027211       0.150858214831975     
 -4.195562752160800E-002 -0.133313782125604      -0.486299267467634     
 -0.361876781472873      -0.885304436398881       0.495804784312408     
 -0.614822847291018       0.350739488583334      -0.166983647039077     
 -0.118761465235165      -0.554125910141138       6.608876572183520E-003
  0.848901369535118      -0.427630085272684      -0.405325423507317     
  0.135332993459960      -0.358297589164134      -0.187390430661598     
 -0.307266111809005      -0.892610863156757       0.679087498930983     
 -0.620352831264092       6.264258238873413E-002 -5.717931514276126E-002
 -0.706573617513805       9.630852652228877E-002  0.356827238133896     
  0.419573671913980       0.114973594997095      -0.142204543498119     
  0.423488551551875       0.101774100878639       0.362272374320801     
  0.343345971141322      -6.106054212676491E-002 -0.687012320978692     
  0.385261058209370       0.156518819365275       0.262096572687842     
 -0.514820259352373      -0.310960403588424      -0.155638193647049     
  0.284996751350906      -2.948929533319399E-002  0.720790892204100     
 -0.203088579920024       0.565365841319390      -0.218666116383927     
  0.222064115277207       0.346600552605361        3.04976604567506     
 -0.196856383704845       0.182789816999674      -0.146074970232943     
  0.204639666549632      -0.277560234149264      -0.697876586079344     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.4571579453271      -0.745585703904921        1.32922442222014     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.68872367184593        8.39833298372668        9.50709751731837     
**************************************************
     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
--------------------------------------------------
  2.349985286693979E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96024591121459      -5.156438456344093E-002 -0.167475998213181     
  3.861077881907578E-002   7.87480929061461      -0.104975372195733     
 -1.607831824703692E-002 -1.651707686060546E-002   7.91363418083094     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.540701777560359       0.673207640789697       9.005276612217358E-002
   4.60728600581908       0.592749093495264       0.228287020896958     
  0.755329897201904        4.50686896689504       0.231622816094279     
  0.537289787033456       0.431630108002429        4.14287476761080     
   4.78044857432210        4.68833716876202       0.197961226774445     
   4.47133532894210       0.411607764931855        4.15658091921896     
  0.394737612323391        4.38440491057909        4.22400448779630     
   4.30937264966222        4.34213815217979        4.18308814306654     
   2.53371250271721        2.40711637266388        2.22541182219021     
   6.48876848389252        2.42228692439434        2.09846458140274     
   2.58717736286523        6.40063531000380        2.11288809526119     
   6.58870379249652        6.37702884771195        2.08011858806546     
   2.56939172544203        2.35459157824014        6.14749444373486     
   6.46351942726360        2.49657265724630        6.13476641668547     
   2.51260858352497        6.35275034620118        6.14694778120143     
   6.31863013097348        6.44001042697403        5.96152699180674     
   2.73352504434012        2.02492525139417       0.219724996907243     
   2.56270288017650       0.483064821553488        2.54207214942174     
  0.546636760391704        2.51247035757281        1.85756029044385     
   6.28086574804735        2.79810052326765       0.207890990978420     
   6.81079734122712       0.428984130069196        1.70864326689707     
   4.54989452501888        2.22430120473635        2.55263207427078     
   2.25446819451878        6.81829294158306       0.106102148126612     
   2.86434411947061        4.40776288200730        1.81686524946226     
  0.611532079443394        6.26261561445055        2.58979055278426     
   6.79054634093995        5.94663677686811       0.223445841387159     
   6.29464767168915        4.48806546301455        2.49626038657756     
   4.68511358573025        6.69562632503582        1.62094176577784     
   2.28771389794986        2.76708538689311        4.11088673436705     
   2.50614662707270       0.480665724021421        5.72906372543145     
  0.462758112069650        2.59775048541769        6.43903033871707     
   6.84635849834051        2.10896876446177        3.99833837056481     
   6.43123351432021       0.470035391664978        6.51861548779223     
   4.54079517764403        2.38647671577789        5.79687845423940     
   3.05604876363130        6.24391459655307        4.10792926869395     
   2.53604629073352        4.46070788345534        6.24647764115669     
  0.584913277577103        6.26581982235751        5.87766563375524     
   6.24345728261147        6.80297471639502        3.75845180551128     
   6.32617504811613        4.39027524212412        5.70778614602192     
   4.44043830307574        6.52480003836310        6.57511326550281     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.347545220167     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.544833111583325E-002 -0.329330214403426       0.887265627193387     
 -8.129378649552935E-002  0.151503571512557       0.252215321233025     
 -0.254733291251318      -0.114229259388987      -0.210170000413006     
  0.140588053014937       1.796443660660546E-003 -0.272457001202842     
 -0.706871759030861      -0.728117162666498       0.173092170904418     
 -0.526483705011124       0.899342335045852      -0.145641803360226     
 -0.338719050232407      -0.201568639006590       0.481682590446191     
  0.854640439834797      -0.946470595600971      -0.495622999932613     
  0.477921232747225       6.290998553696203E-002 -0.833594662386729     
  0.434394925725177       9.947706577828043E-003  0.555450254547141     
  0.599654859870443       0.429095470242421      -4.218687379115392E-002
  7.445504421780340E-002  0.270646159504505       -1.95992904817524     
 -0.196020921141811       0.996404070976061      -0.154942403315231     
 -0.213086933470164      -0.317206909475359      -0.894905417085803     
  0.133220212850422        1.11627573905871      -0.592069377597871     
   1.48552989750145      -0.713166570991846       0.116790591061881     
 -0.330736077264585       0.663608361647968      -8.973323194945132E-002
 -0.977645205737546      -0.122219406429540       0.161176117270149     
  0.502546290635515       0.835176829854538       0.228795211057219     
 -0.272239843651661      -9.915211973024464E-002 -2.529907582136653E-002
 -4.070294164022599E-002  6.118728134761049E-002  6.764808061401936E-002
 -6.037359165691473E-002  0.287650755786207      -0.588038508528235     
 -0.447156946416692      -0.753300967842570       0.542495505326817     
 -0.566650392750640       0.297007954002021      -2.862441363048856E-002
 -0.361443116230564      -0.470558257356963      -3.459995072879512E-002
  0.982462114041340      -0.317722173177350      -0.419561662733186     
  0.140459466181169      -0.479830956137394       4.149526794189999E-003
 -0.344474930444016      -0.731537484617368       0.732026156564110     
 -0.421112512238183       0.141584344030891       0.211946448715958     
 -0.713933868242670      -0.354181924660118       0.340300245948280     
  0.227458615774538      -3.382996713068098E-002  0.174182014142975     
  0.357301623176385       8.746774431836903E-002  0.218208166417830     
  0.476408299353813       0.574658184156489      -0.641075554389947     
 -7.233813361024487E-002 -0.109792992007875       0.285341137796580     
 -0.422840435926413      -0.249361074680147      -2.536801071814437E-002
  0.316929065446533      -0.561738088684005       0.737325796171438     
 -0.409839069457397       0.418991938319744      -0.417224354747243     
  0.445356123122617       0.177556753018810        2.80213340085125     
  3.903836177569128E-002  0.553722426582650      -0.176572580146945     
  4.053755492750265E-002 -0.404963345253115      -0.934335986967728     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2965845078255        1.28851168181004        1.39079299433300     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.94826238282600        9.80158268744656        7.93857556060181     
**************************************************
     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
--------------------------------------------------
  2.349985286693979E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89438458367587       0.111832298351209       0.229645709816214     
  3.910970443510459E-002   7.96578715023128      -0.132333667521685     
 -1.611922852683870E-002 -1.655910353458792E-002   7.93376993038261     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.707299366902034       0.772205536215979       0.283487631866047     
   4.67131222481891       0.627458483151694       0.470452376321077     
  0.725632007372288        4.71362913755318       0.205221304173482     
  0.455743281456668       0.217586217007635        4.36320536709203     
   4.52592547627680        4.47679175461113       0.389176039226518     
   4.37169445280360       0.462494820990697        4.37067101707983     
  0.363409563757592        4.48065521767037        4.22872644066292     
   4.44532864506920        4.44630052857925        4.24352308783707     
   2.51655291122821        2.55077534252466        2.54128977201028     
   6.52863198880054        2.59188940520652        2.47436542790183     
   2.59720314976049        6.69573182965403        2.23327663255512     
   6.48944742571076        6.58013844756790        2.26659584277010     
   2.58027339034359        2.52664614870475        6.30917241437621     
   6.61610606405121        2.66648903255198        6.40848118270999     
   2.56988761080623        6.52537418397648        6.20476719887070     
   6.31713984174927        6.67661863295215        6.27182896516979     
   2.94174869263672        2.31238753750786       0.256632292092003     
   2.31486438496017       0.658516316263418        2.67211487594488     
  0.522211003688655        2.79721166013481        1.88471515960727     
   6.16738543649262        2.62526444829883       0.357949003009252     
   6.84379480717745       0.483710320665871        2.05301395126006     
   4.61346186510068        2.34308433740139        2.70936411200407     
   2.38139235583426        6.88463129343446       0.168448995667511     
   2.81620483500102        4.55929703791313        2.12133028857144     
  0.607758090586413        6.15873065996467        2.58754234169875     
   6.63812011331794        6.09818536896499       0.395369056666171     
   6.19712005570152        4.56841072852304        2.70079412569967     
   4.50785243988639        6.98134374175272        1.96553471787412     
   2.23653174807338        2.95023963718436        4.41541392721664     
   2.33924052049337       0.623911303215898        5.91057966234056     
  0.573990780342278        2.79140263741915        6.65274320092971     
   6.87683996070332        2.52953658951613        4.50780078033442     
   6.79739066249787       0.515127339051541        6.58927259314317     
   4.46317171187980        2.54931819897475        5.89290742126787     
   3.04891985752743        6.34296209961049        4.36825318130240     
   2.80558254680992        4.66453542301503        6.52940135293846     
  0.548916137149834        6.39203516292619        6.07323788341872     
   6.22668763912381        6.96428501604597        4.23171231595268     
   5.96431728557961        4.82697200794160        6.00427772948914     
   4.59194877687640        7.20960705244200        6.40991138621826     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.797202532551     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.107373600140388       0.184829675657228      -0.334957646778321     
  0.152823818169269        1.00182542965576      -0.291251159357167     
  0.367127496015721      -8.750244586288314E-002  0.679509605725654     
 -0.304909275881649       0.770027022949022      -7.555884110373477E-002
  0.359075742716103      -7.050278253276707E-002 -0.221092067046977     
 -8.785090801949905E-002  0.884571430910300       0.346993944098228     
  0.112673784255844      -0.298343037640659      -0.150560286605519     
 -0.557273829730081      -0.528700343466614       0.664055706513276     
  4.697926704273258E-002   1.00389853873027       -1.51451529483705     
  3.932874943565416E-002 -0.171471020782976      -0.362393544081020     
 -0.280790675765527       -1.58281251791614      -2.319976946796181E-002
  2.398603271583226E-002 -0.364174650709581       0.533635156784441     
  0.393777528930129       0.833972700577562      -0.713029781857327     
  -1.81143033149130      -0.575853714015881      -0.176000209713223     
  0.458624610469416       0.973476842414626       0.171281136758942     
   1.92511807098421      -0.726697860057256       0.360528938086793     
 -0.416248528292985      -4.521114136432431E-004  0.364527522348806     
 -0.447249640815932      -0.523551522887647       0.109150037202572     
  0.448458013900100       6.247421708987769E-002  8.883191253816833E-002
 -0.212978470344499       0.747950539223081       0.387616669750633     
 -0.122432363594644       0.526383012468565       0.399686100859759     
 -0.405071422467768      -0.180162350517604      -6.810621410175689E-002
 -0.441154459542845      -2.033001005372234E-002  1.038711418672331E-002
  0.181295107790975      -1.720763944607398E-002 -0.472454939163470     
  0.161646101574346       0.551095694463885      -0.344093231518399     
 -0.285664971930046       0.180132592312571       0.309727424563021     
  0.509107135929700       0.661739494998582      -0.632304381561651     
  0.315903498901845      -0.820209052571367       0.729749311720981     
 -0.213590348889127       7.105710797536803E-002 -0.109995776284219     
 -0.634800686187591      -0.517151570069219       0.191684325853226     
  0.586462043249301       0.250259142086654       3.439470458920603E-002
  0.583066986708476      -0.424203179048386      -0.467466539588793     
  0.207713911514072       0.849180643762426       0.456644259639582     
  0.351281487008629      -0.681059857562706       0.399113882951065     
 -0.997894780794161       0.429308895754352      -0.151077512012854     
 -0.170428414716398      -0.284057726404784       0.678300065770025     
 -9.074209251795523E-002  -1.03272600080411       -1.06393631327776     
  0.671304321882277      -0.224848121385886      -0.387836602043830     
   1.00098522308648      -0.254199611115977       0.403094397159341     
  -1.31144270270450      -0.600495198476526       0.245117787919626     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.36184643283606       -6.25363968845158       -8.60658940266407     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.8881959845732        7.61854952985731       -17.1202904891545     
**************************************************
     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
--------------------------------------------------
  2.349985286693979E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89813392189774       0.115539825466601       0.238240050576214     
  3.909782117895177E-002   7.96738584935099      -0.122599181545813     
 -1.611248345120020E-002 -1.655217439377291E-002   7.93045005202899     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.721287991217474       0.773767064149544       0.294422682551343     
   4.67642536364342       0.632356964446993       0.480365622939579     
  0.724505094163005        4.72539985711677       0.210821295889546     
  0.447955716074885       0.215223885685508        4.37705781333411     
   4.52989400711395        4.47819259562802       0.387146197811463     
   4.36946196249816       0.464074091851370        4.36977768204189     
  0.369812455224306        4.47675780008446        4.22489340589144     
   4.45563422635819        4.44687038102837        4.26271222814301     
   2.51264317759532        2.55560214161083        2.55233912256513     
   6.54932745504925        2.59054714433597        2.49690777914787     
   2.61990171952545        6.70626156866975        2.23224648387530     
   6.50470979905118        6.57963796234590        2.25954082328428     
   2.56435154466593        2.52544313936742        6.31880728392392     
   6.62864441051506        2.68014448602397        6.41802378135695     
   2.56916143481574        6.53179498259547        6.19556830406615     
   6.31187311169793        6.66434925440592        6.28345111687280     
   2.93169675152223        2.29942066553503       0.294020398536171     
   2.29568520189917       0.613876250857289        2.68740565031696     
  0.511559959040282        2.79195265666469        1.87514393532799     
   6.16287617799441        2.60388525323470       0.384448251348528     
   6.80983749314837       0.509519729878925        2.04479905405382     
   4.61242690287222        2.32676658148368        2.68813366075894     
   2.37611486963628        6.83916445177115       0.194116917314873     
   2.81082383717470        4.54345303197981        2.10155693640942     
  0.626195747838444        6.18211829129201        2.60813464960231     
   6.60217666295569        6.10795432851885       0.372329623485284     
   6.21027000526950        4.57533111501970        2.68621754853009     
   4.51300272175972        6.93227929470661        2.01687854166858     
   2.25915880168789        2.94883811656966        4.40285278311832     
   2.33871768769838       0.648375582519323        5.89687652195029     
  0.558073678206027        2.80633818863612        6.67046150992775     
   6.87728720431569        2.57027332953592        4.51949664400879     
   6.77765437187023       0.503496593755169        6.61964316814603     
   4.50231146706704        2.51876740884411        5.90048695088672     
   3.01818015880645        6.33405821817990        4.35068530945932     
   2.79172263035698        4.67146959376210        6.54609349487122     
  0.534023401790369        6.38142935356012        6.06550725906660     
   6.22229036000423        6.96546178904730        4.23231778743253     
   5.93692871912712        4.82665235057811        6.01711999986381     
   4.61278945525391        7.24111931471477        6.41106978707554     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.732230554968     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.285275945843491       0.178335340214835      -0.239182050363026     
  0.306146494023480       0.892568333269335      -0.148544905442720     
  0.401302551452980      -3.508934767238214E-002  0.703781414187986     
 -0.313600261948462       0.595723194039057      -0.171233151322807     
  0.325455302483714      -0.153081402291436      -3.883854794947025E-002
 -5.955481706354585E-002  0.907518398113818       0.294020417870134     
  0.201206710343425      -6.472625520001804E-002 -0.181528732916152     
 -0.596494142757519      -0.569334544961276       0.304377178046174     
  0.193998068660059       0.660967008430086       -1.81744769807010     
 -0.450128312974364      -0.179786061518985      -0.650981162286769     
 -0.512059391467038       -1.98534228638324       0.121450754915994     
 -0.131883726225273      -0.257112715774374       0.701426685000061     
  0.839679289507687       0.934594204360985      -0.636332181664989     
  -2.19299113312919      -0.741712465064171       8.501880055885429E-002
  0.420415535757497       0.812426357019733       0.320767915162027     
   2.07822610692874      -0.437717170565917       0.315484305011182     
 -0.515129990313469      -3.844467105213167E-002  0.107578877069063     
 -0.358296065702880       0.196739049413830       3.656681521590680E-002
  0.606617205414368       4.796872787425818E-002  0.191899113005157     
 -0.132347855766020       0.924717986285377       0.126241481146915     
  9.093385481975923E-002  0.280669834515999       0.461010231010288     
 -0.283287328913296      -6.528587997963561E-002  0.178353831289460     
 -0.432968880985573       0.239910761162521      -0.162785259620118     
  0.129916790591020       5.861115048595896E-002 -0.332217029523325     
  5.276936468830062E-002  0.471234507949251      -0.438701487490275     
 -0.121845045852840       0.158375670690648       0.300145593709617     
  0.496685033075875       0.555108675088274      -0.493765057045123     
  0.268851676901351      -0.445724956117930       0.303308918829289     
 -0.311558602327873       0.131268329950293       0.144788180238468     
 -0.713126767848176      -0.805685510306391       0.313135516780090     
  0.710852245251931       0.195189598762189      -7.888562211255504E-002
  0.686085620374412      -0.539933477219258      -0.529660054637224     
  0.480331169214632       0.831488564164238       0.341653874709620     
  2.657351890707111E-002 -0.455363842176904       0.472071973523635     
 -0.815868105038496       0.393094662383060       8.968715367113232E-002
 -8.790068308126886E-002 -0.490513371121223       0.496515110525936     
 -0.124144782521070       -1.00803985661819       -1.04166690746342     
  0.756407978131229      -0.269232043252360      -3.693365341222477E-002
   1.04143809790903      -0.169707137159910       0.434294743382435     
  -1.69995588074719      -0.738571752509616       0.169619356807722     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.76746354168398       -7.33430090685138       -11.8087483401534     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.6885167189043        9.67401097274354       -16.4084138323424     
**************************************************
     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
--------------------------------------------------
  2.349985286693979E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90274114780507       0.119615351455505       0.249007160110922     
  3.908070384115678E-002   7.96838444371414      -0.111723047328135     
 -1.610346468436336E-002 -1.654290951532297E-002   7.92601107898612     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.735984121356897       0.776054041243020       0.304995674663474     
   4.68193838426675       0.639027707880143       0.491114511843533     
  0.722833537256432        4.73577733846836       0.218495707115214     
  0.439699163876315       0.214121394659162        4.39028506941138     
   4.53500281152312        4.47899324264441       0.388268334124621     
   4.36679905569739       0.467182580900823        4.36919181090369     
  0.376178940213793        4.47238149878340        4.22024069782519     
   4.46478765786029        4.44690336777224        4.28364271844574     
   2.50655921547482        2.56348171905322        2.55762787442358     
   6.57115185671681        2.58849587070182        2.51874147022418     
   2.64075791685513        6.70882424693476        2.23357159945373     
   6.52136697489716        6.57761565932168        2.25744625774305     
   2.55130179224398        2.52593625451767        6.32614347855904     
   6.63181183982611        2.69044254637319        6.43016605140080     
   2.56999328065239        6.54304030511154        6.18887055734972     
   6.31444762999535        6.65103941392162        6.29854114377633     
   2.91456251658338        2.28326231557722       0.330666630315208     
   2.27394438631171       0.572073446200594        2.70364454463357     
  0.509425120178607        2.78402881128350        1.86803296889433     
   6.15831254798351        2.59545208332863       0.410776795596872     
   6.77960402274289       0.541123553380112        2.04838920798816     
   4.61319339086618        2.30731694309079        2.66976783080700     
   2.36419893874044        6.79959141891270       0.225020663255175     
   2.80904346976749        4.52734619966581        2.07838407968112     
  0.644894944468404        6.21699891716649        2.62304616913809     
   6.56379604635450        6.11967536581090       0.354938820329535     
   6.23117047509431        4.58767024101611        2.66568808224934     
   4.52261134864874        6.87746001612968        2.07492321500137     
   2.27878994180938        2.95212168151663        4.39486814063097     
   2.32809794012029       0.663647879506739        5.88732816779354     
  0.553848079782509        2.82417817726560        6.68648290670849     
   6.88956844124702        2.60220788888716        4.52886521933469     
   6.76566378527575       0.505905587081114        6.65463755069597     
   4.54325021592930        2.48143737150928        5.91342198549747     
   2.97502542831633        6.32747682365534        4.32770757211973     
   2.77604210292991        4.67208306846049        6.57093264869963     
  0.519089441376602        6.35470905302966        6.04336248830317     
   6.22840864266926        6.96269612361842        4.23606498843295     
   5.92820192366161        4.82378004463052        6.03897810980709     
   4.61077664197851        7.26000984649302        6.41693785480052     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.729634585696     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.453197491731393       0.186405986641847      -0.127300411304794     
  0.442112868746381       0.776859154368559      -5.618542623822383E-002
  0.424930172766594      -3.193864153488898E-002  0.680328082912925     
 -0.308525596560863       0.448993567060142      -0.311177828147725     
  0.287401881058744      -0.195439179934246       0.109558887524033     
 -1.214267710169611E-002  0.811481200673520       0.257924733271274     
  0.303076234025776       0.187680379717530      -0.202504507574493     
 -0.577235169089443      -0.521169315362045      -8.960642128437279E-003
  0.343096255852612       0.342033249835213       -2.03825640027858     
 -0.855590746170135      -0.180441064348850      -0.901714902586449     
 -0.741293640096628       -2.28073524946360       0.299051410676613     
 -0.228062315861333      -8.955895290882074E-002  0.835788226767176     
   1.04177864440269       0.993577709911381      -0.509708529798997     
  -2.24220082281557      -0.852588531277867       0.258817357549543     
  0.340460329125376       0.575936364235261       0.426635862462748     
   1.89937582470763      -5.294331925134305E-003  0.302624369278862     
 -0.518928027699494      -9.493072640287943E-002 -8.946948958178749E-002
 -0.201870739296609       0.784832005205383      -4.409243360569545E-002
  0.694483860155030       6.497754131422719E-002  0.273558445780353     
 -6.636859622217554E-002   1.04405797053272      -8.134645985505751E-002
  0.278300646988664       6.691035288878001E-004  0.484098678245204     
 -0.213042983339256       9.045883558993106E-002  0.429893329501669     
 -0.396436169761912       0.479780757120293      -0.215992890050098     
  4.986868418866170E-002  0.160351463742017      -0.152300303294832     
 -8.714975765403726E-002  0.279191253524999      -0.535849089788409     
  6.044722307755367E-002  0.178660072681724       0.263337773346105     
  0.426718582490192       0.361737419242429      -0.273019766675802     
  0.188703542391231      -7.455190031141609E-002 -0.104631530784927     
 -0.316497249727465       0.172313647733871       0.307510316079274     
 -0.717295614468577      -0.934472176526773       0.408866068979849     
  0.602807523014862       0.118541752704508      -0.198779481471844     
  0.675239197677593      -0.600868736794206      -0.520597904497406     
  0.636614691198377       0.572621230019881       0.221261506929509     
 -0.188688966782156      -0.195788963980914       0.463902135661553     
 -0.548801731566376       0.290577532254674       0.233955492633562     
  3.945936374664930E-002 -0.611351961004713       0.284206851703925     
 -0.166431190561586      -0.900956586995724      -0.909878852395978     
  0.721165233949007      -0.277445168995743       0.350713770392366     
  0.949108775839652      -0.157454107971999       0.330367771264097     
  -1.59663600003626      -0.906107736807627       6.523050523958580E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.89655865413562       -10.4574661320898       -15.1060628362436     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.1858575248186        11.4746334501982       -16.9927163747220     
**************************************************
     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
--------------------------------------------------
  2.349985286693979E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90035302794743       4.500453292092280E-002 -0.176957365071594     
  3.884981120985478E-002   7.98212906191520       3.564588037782777E-002
 -1.627289505968565E-002 -1.671696344893081E-002   8.00940350789500     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.899637864580931       0.589970760445255       0.473177537319237     
   4.81981509814868       0.637168525181015       0.149345411400787     
  0.801011428318559        4.58842432877811       0.446759083299466     
  0.503865158102155       0.522470212522168        4.44730276074289     
   4.77387746379737        4.97654559171440       0.259371040032104     
   4.31417380956661       0.422034977589508        4.34797757659493     
  0.720453701303525        4.48926134144904        4.38609860365428     
   4.58247942511058        4.38596440620434        4.38052902943381     
   2.66306263620941        2.56488389030169        2.35487344190804     
   6.60181277079586        2.60174276181137        2.19661151458536     
   2.59805566767176        6.50768413561932        2.43498299649406     
   6.58112150712358        6.60947347516350        2.38784010584080     
   2.63118855069785        2.55494998503581        6.34504745944741     
   6.59891595773922        2.56213574334157        6.25751282831375     
   2.71349638198830        6.49872234591096        6.33180760861654     
   6.66096335808612        6.50237789864166        6.22215872359620     
   2.98657949926561        2.09159068869175       0.226789656096997     
   2.29261324657603       0.472258295311080        2.71825580376822     
  0.717247772783632        2.81430307329699        1.90565978604649     
   6.16674578085217        2.84625958561703       7.924211579925075E-002
   6.77061425682352       0.674342476207967        1.77207537431373     
   4.63707947557893        2.27535524450582        2.68679547707484     
   2.37598592897626        6.79739906703815       0.420879245703117     
   2.89014170878927        4.65519214187128        2.18383214010074     
  0.500877930331953        6.20219638913240        2.62462471134270     
   6.91488357367794        6.21898877024071       0.127342379654073     
   6.29129448657002        4.52430587056919        2.53023706268753     
   4.87295429370806        6.84695781249189        1.77991888067668     
   2.26360607320785        2.79110745783122        4.42727124243732     
   2.51403977492137       0.492802798854216        6.12939885940934     
  0.700471395629824        2.62776005880231        6.78703292459931     
   7.13417015740447        2.36198295969752        4.20908564680238     
   6.90518212174178       0.570121323807249        6.59602144087516     
   4.53088489278374        2.52580888371057        5.88983804081469     
   3.05897996637692        6.15590556985018        4.52625514263465     
   2.73468994029340        4.62960301349155        6.72041210911822     
  0.768789709813776        6.24724218656784        6.06373308282537     
   6.29709075690810        6.89349903245815        4.25514531624584     
   6.65889598041971        4.48846889693177        5.94137688877932     
   4.70490351642184        6.61243729196978        6.62812639667798     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.706756857180     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.992852126395622       0.892202012408056      -0.689874812021556     
  0.519096761418491       0.742150124306907       0.480968488473311     
 -6.449547614300741E-002  0.441348909496142       -1.09681766568246     
  0.451389686153971      -0.513238986633114       0.424011064092298     
 -5.758722651774110E-002  -1.86320800335927       0.949597893904449     
  0.357453913369192       0.849732956119265      -0.468522547709984     
  -1.23367914476748      -0.135043606372981       0.330500626669527     
  0.839180661332690      -0.628110466802553      -0.765978271019760     
  0.485681067547424      -0.135547348262464      -0.410888455564647     
 -0.473618128885725      -0.119018875919388      -0.259681649202513     
  0.173726934099389       0.340624979189959      -0.335785833821674     
  0.462441712206712      -0.330401909526439       -1.54862353575699     
 -0.609558018120671      -6.511728362709633E-002  0.985157020844762     
  0.990015932059572       0.197505316285293       0.144232761360619     
  -1.34636527256783       2.154132114802032E-003   1.49291378310746     
  0.991031327311125       0.130641185101514       0.163885996193033     
 -0.299555708731472       0.513940303625186       0.724575288493918     
  0.314966443095298      -0.122742652918565       0.348779413619934     
 -0.161232784099875      -0.385055112336216       0.708455975169248     
  2.363462374965897E-002  0.226218422123030       0.709477636884387     
  0.689367114275346      -2.305916656095424E-002  0.586092929257472     
 -0.366902601265961      -4.754944693035005E-002  0.339151444736152     
  0.537330874521085      -0.597597104694413      -0.269691363441112     
  8.178230919130322E-002 -0.750220935787996      -0.102484153888948     
   1.33866420645312       0.240849301569225       0.690793266413545     
  5.910492992611342E-002 -0.127695092652812       0.231859800520638     
 -1.916432278557365E-002  8.420551521168834E-003  0.113759498615314     
  -1.83758551311795       7.356515312715439E-002  0.825149474160141     
  0.634025185371604      -0.162528497608868      -0.338495831675414     
  0.185371971138654      -0.773985137270388      -0.969857292872575     
  0.267268245346080       6.015503563767453E-002 -8.111392847462709E-002
 -0.821902948901378       0.433487871957153       0.316210395117233     
 -0.751823760125480       0.373145353600928      -0.692693574660329     
  0.870445382089072      -0.843275369168026      -0.377428437067592     
 -0.191309234235073       0.692863322860284       -1.69250431388901     
  0.565492256817688      -0.447839946219800       8.234794089374763E-002
 -0.343297156873462       0.823642247550619      -0.249998859571635     
 -0.178628603596096       0.398364577617917       0.832455464653072     
 -0.887917655062843      -5.833561245048038E-002 -0.586632752154477     
 -0.269184681898131       0.722982738041080      -0.581065571365490     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.1646507855035       -20.9236035284608       -32.4000156395890     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.0534152124149       -3.93099415847065        14.5693770037312     
**************************************************
     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
--------------------------------------------------
  2.389221497507514E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89959714747499       4.066219893302610E-002 -0.181319902307901     
  3.886808827623274E-002   7.98335010367730       2.954999648640903E-002
 -1.626065199214062E-002 -1.670438628231268E-002   8.00337755690315     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.916889494958798       0.594455182865593       0.468446547079339     
   4.81886930087940       0.644311455243653       0.148034034902514     
  0.813328996540582        4.58306172948153       0.452326157332665     
  0.506759475215500       0.530168681616596        4.43057417324694     
   4.78405298153758        4.98139243095768       0.256355046575886     
   4.31406778498313       0.407936902689279        4.34355295097342     
  0.716525678749796        4.48626908034419        4.38568030897321     
   4.57644698293520        4.38950367526392        4.36856240425163     
   2.67541513922655        2.54846326924149        2.32265762657667     
   6.60402887128252        2.60437033364620        2.17835414818164     
   2.59565681441963        6.51567679141581        2.44501579244269     
   6.58332515939257        6.59840312237506        2.41631213776705     
   2.62136248479457        2.56175767920228        6.32249086125997     
   6.59554963348235        2.56697633436646        6.24059826631035     
   2.69150647657523        6.48643664444050        6.33462246458975     
   6.67671994661131        6.49846240078769        6.20842671670112     
   2.96551720200856        2.07987601531625       0.257298500326434     
   2.27018311849530       0.479610692201104        2.70796507349102     
  0.698938406002706        2.83081835573455        1.90253397789421     
   6.12439830821069        2.84947443540903       8.058683217037402E-002
   6.76230481678694       0.670738410485324        1.78884689713333     
   4.64977488863417        2.26574662547211        2.75688413372964     
   2.36697289574284        6.78472722849635       0.377318546490870     
   2.89507524044737        4.66555299407799        2.17153446856189     
  0.481273032043147        6.21722259453344        2.62926181500862     
   6.91898491339978        6.23780174043311       9.718516048666459E-002
   6.30328078258254        4.55402232954694        2.51463918013955     
   4.87522464147533        6.83753001795415        1.78615405250421     
   2.27196358332593        2.78073797946002        4.39792122145279     
   2.47373025866877       0.449862270887855        6.11330169383644     
  0.698462522633533        2.63176304718291        6.74790880680218     
   7.13416623305198        2.34350405023988        4.19995936607658     
   6.89030207740890       0.557279646903984        6.56429208548555     
   4.53608368878433        2.53824139456451        5.90948934823746     
   3.03150318585097        6.12833109164600        4.53382439472177     
   2.72796316037793        4.63728323302214        6.70898333416929     
  0.788454382353429        6.25426618995832        6.05447062682131     
   6.29867417194206        6.90044530162044        4.27827575477318     
   6.65014952330791        4.45793371823215        5.91680371614956     
   4.72220602318760        6.64856813710071        6.61604974225152     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.689681377255     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.22597724524660       0.757019894215695      -0.774671233492125     
  0.640169325905954       0.573262223875041       0.449951555794039     
 -0.125874775286557       0.615100149591652       -1.15552650286604     
  0.432438636247563      -0.587469711724380       0.529719266424458     
 -0.101600128555357       -1.62963005323028       0.809730583237796     
  0.377569986259483       0.958682083856291      -0.257390214570191     
  -1.08318721726362      -0.280004737762848       0.262023474090792     
  0.834307925374908      -0.849579400585989      -0.712721514743645     
  0.410135836880649       3.388268179624782E-002 -0.101105415687967     
 -0.515006409687146      -0.179764196175268      -5.155410295671221E-002
  0.117001670966644       0.237629459134056      -0.525117803860553     
  4.761161683878257E-002 -0.126274310588831       -1.74417372771430     
 -0.421338913134155      -0.165880094160616       0.925747083463467     
  0.885590406496618      -0.144395510206118       0.132615558739178     
  -1.00073724015312       0.149964470604680        1.32854573673924     
  0.799671235424504       0.267674029764798       0.265433533618057     
 -0.253881164065019       0.484532334224044       0.612058414300136     
  0.455673585227617      -0.174263344436411       0.259943352100748     
 -4.332552215429010E-002 -0.484130758995817       0.693504539802209     
  0.252760863805276       0.172914462665222       0.736961262156997     
  0.735041171635300      -1.601326683755827E-002  0.456110467517174     
 -0.442064958280451       6.977601301004130E-002  1.147215834358140E-003
  0.578773891133371      -0.525965309814198      -0.241462153355969     
  8.872578470812016E-002 -0.904037118062430      -0.118299756010948     
   1.81709502155958       0.143155409212977       0.663207762169555     
  0.174766685802658      -0.317596051629371       6.194464122232066E-002
 -0.103512308379402      -0.193278540124936       0.155731671995450     
  -1.88942583326564       0.172403169417879       0.814902772921612     
  0.542219913099942      -5.979249107286672E-002 -0.304443894044106     
  0.358338282372237      -0.668114108135936      -0.854218056099821     
  0.202423079091214       9.155520111142511E-002  0.103996629003657     
 -0.874287651093610       0.707912822829932       0.257678919206978     
 -0.630554238184740       0.550111700546025      -0.491942437375818     
  0.666453872010092      -0.896553644340179      -0.476548552074356     
 -0.136926125841755       0.802844283345094       -1.42122300926981     
  0.632580145354822      -0.308251284680449       0.198666436196158     
 -0.714161824326970       0.600313227001314      -0.279401662351604     
 -0.165843385448333       0.259426420665404       0.852165742840696     
 -0.797400200186296       0.419053391520614      -0.532610118121789     
 -0.552169643651595       0.441131052233256      -0.537658380297132     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.13736860170490       -18.7966922844922       -32.5026561568016     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.64218669540168       -2.06117079929014        15.0586541427890     
**************************************************
     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
--------------------------------------------------
  2.389221497507514E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90000233446444       3.269640458496034E-002 -0.191912012799876     
  3.892590708969919E-002   7.98946709167312       1.570336609248208E-002
 -1.620981589790654E-002 -1.665216293003345E-002   7.97835639190730     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.961874343490147       0.618403018851824       0.437022695723264     
   4.83433739385963       0.676281367503202       0.148832847317306     
  0.853294537755632        4.58212333334849       0.459610364365394     
  0.521192168419990       0.550706009825984        4.38297459196442     
   4.81838081663462        4.98838926517605       0.261236162109741     
   4.31872199260224       0.372333583141799        4.32421886110492     
  0.692314179638818        4.47337977974648        4.38822900383223     
   4.56719380220831        4.39713007261103        4.31559707243955     
   2.73846586113046        2.49729921114204        2.22032212124627     
   6.60181437810578        2.61587940006000        2.12487486041565     
   2.59417377123202        6.54305610530574        2.46510239790332     
   6.59617201526064        6.56112697406289        2.45905890933395     
   2.58994291963833        2.57591321729136        6.26813770821826     
   6.61334728925116        2.57718694687101        6.18048151024456     
   2.60591724540214        6.45908260670306        6.38144773183942     
   6.74372261667496        6.50805826232838        6.17522802506552     
   2.87834853371907        2.08410367685460       0.369894448973451     
   2.24966916896473       0.464233845170437        2.69202236088216     
  0.649528717748667        2.84661886090826        1.95731129445823     
   6.02374283021369        2.88897252566233       0.151481177470816     
   6.82485811685251       0.648846055090630        1.88685212688052     
   4.63904018021122        2.26597476156150        2.94606890111851     
   2.37706646179867        6.68598667181875       0.227363830647206     
   2.90950947057366        4.60293802682642        2.11856710895689     
  0.588098970874164        6.26845336228203        2.72158443837238     
   6.97656073552551        6.26533824649418       1.855943904783865E-002
   6.31555502448391        4.63647780467655        2.48805621367890     
   4.70491367256632        6.83403900449059        1.91394732469414     
   2.33096755495760        2.74069327634585        4.28418679779199     
   2.37089891514634       0.312699973778606        5.97485424424111     
  0.727708247803568        2.66736578529619        6.64583278465139     
   7.04543362027312        2.37603060856818        4.20340532158851     
   6.80452684913446       0.574565614318938        6.42981876120527     
   4.59567769608156        2.46613274514474        5.92334188641747     
   2.93273951764101        6.11545566778418        4.43914508621136     
   2.74956854337904        4.57484183604604        6.67140839742976     
  0.754517557743553        6.32943662173895        5.99341950414149     
   6.29257853962682        6.95994237978222        4.40578795308995     
   6.55011230899037        4.45031974697907        5.79738265518502     
   4.70924552479299        6.79508381844523        6.53679965070407     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.055880002445     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.68804747236136       4.707491958028626E-002 -0.474519938547582     
  0.845404022198876       3.612906666492600E-002  0.216053571787457     
  4.135505036707182E-002  0.448066063819321      -0.637396526880148     
 -0.148927949889845      -0.427818277317311       0.264935451082876     
 -0.459283578158600      -0.655505713413749       0.420992316545689     
  0.384830761251941       0.769400131363967       0.323835207264150     
 -0.410121121352678      -0.489427904514555      -0.169884707134060     
  0.241410161591436      -0.965963456133800      -0.423472891635901     
 -0.141655188146779       0.770859958968862        2.03597987681563     
 -0.452873268292410      -0.269030582033997       0.903295180677353     
  0.472100710236961      -0.813336108167783      -0.645185363720328     
 -0.384876583308278       0.790256102726912       -1.21289178936060     
  0.936257067228771      -0.332498663520874       0.131987018333509     
 -4.271554937911536E-002 -0.541351003197423      -0.214613138426905     
  0.508729463172766       0.121506075623504       -1.39890595286966     
 -0.621333170054615       0.682117259047608      -5.574461677831532E-002
  0.286901738032905      -7.245737948512493E-002 -0.666259280929913     
  0.458067885311881       0.119153421299771      -0.422555097410530     
  0.217940497793614      -0.437992455771458       0.103644242044273     
  0.699623196510617      -0.124842875038391       0.561431529907935     
  0.312976929395129      -0.223213735991753      -0.197100882827181     
 -0.167542638697928       0.295397458904092       -1.44319041169121     
 -5.367145438387297E-002  0.310726258448050       0.892192435753548     
  4.436064679095455E-003 -0.292714026953772      -0.392030981165373     
  0.575081894106423      -5.531546263736555E-002 -1.382618216778263E-002
  4.190353936148568E-002 -0.453916618223092       0.539617683317217     
 -6.706919634029163E-002 -0.600809143652337       2.277180448176269E-002
 -0.323248251615077       0.320215283529201       0.338507997578872     
 -3.135644201067241E-002  0.183247813412919       0.187876199007533     
  0.525235862719815       0.779673139394550       0.278230337948601     
 -0.646212709255464       6.949220693344207E-002  0.535749401888083     
 -0.208957849231891       0.605414694162811      -6.911245162975362E-002
  0.186100469899074       0.683434773294894       0.672428982017164     
 -0.278951806943443      -0.682619042468795      -0.165394626422819     
  0.212315189701246       0.294090423916490       0.163213270905694     
  0.457489343780463       0.122768673266496       0.176888305577215     
 -0.748363917441107      -0.303888900589270      -4.656624207757241E-002
  0.250281288320170      -0.294997060319439      -0.720260313337039     
 -0.160714373224810        1.04112199036725       0.206166074311638     
 -0.622714315414840      -0.465888750638288       0.381754362720865     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.4361309806128       -25.2246816559825       -21.8491443982392     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.57652435520000        4.70396651475188        15.6390094921604     
**************************************************
     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
--------------------------------------------------
  2.389221497507514E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90175044749653       3.121719837795123E-002 -0.191271398744801     
  3.894386596802928E-002   7.99189178335951       1.266817736235558E-002
 -1.619227881355143E-002 -1.663414727886922E-002   7.96972476333481     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.970347658313656       0.626687015224817       0.426152505316794     
   4.84287484236614       0.686022506751571       0.151945543228398     
  0.864181696489641        4.58417881571728       0.458722428422719     
  0.524822784098428       0.554531324038753        4.37155669493671     
   4.82849356821957        4.98675057084871       0.266850751177419     
   4.32381097966695       0.365638776396029        4.32141354310042     
  0.682947147253361        4.46792670128178        4.38771793026571     
   4.56607106839389        4.39567724523612        4.29853576042791     
   2.75916891890141        2.48841283023011        2.20630944326258     
   6.59725873171837        2.61719602090742        2.11673160910258     
   2.59783033057116        6.54612596482436        2.46528720507327     
   6.59640348651506        6.55733946996085        2.45958451996557     
   2.58732934800294        2.57637601487176        6.25741189044209     
   6.62236082046983        2.57720491277860        6.16195692278123     
   2.58237234286448        6.45702789419912        6.39044212316538     
   6.75964650352242        6.51904259200568        6.16897954782303     
   2.85886322418936        2.08944861104729       0.395265584431603     
   2.26259995305821       0.457974237293761        2.68123184366257     
  0.640786684636268        2.83710151055914        1.97909021334239     
   6.01839325487263        2.90512363145556       0.196104443568973     
   6.86118251679016       0.631878769718039        1.91622333197028     
   4.62882182969525        2.27802548161484        2.96619943104487     
   2.38320950237321        6.65785352798747       0.203803805936522     
   2.91501354894262        4.57177090890211        2.09173277856894     
  0.650145783591992        6.28063193621631        2.75820827279371     
   7.00504811657333        6.25892481771201       1.096417110422367E-002
   6.31868724963349        4.64381931490426        2.48679956297547     
   4.63936213246795        6.84197691185032        1.97077281149104     
   2.34450372359288        2.72815424855608        4.25577878343927     
   2.35646857748193       0.299323136837701        5.93180632904168     
  0.730690451959384        2.68157190141693        6.63387212719465     
   7.00924084720677        2.40110564585405        4.20935494844006     
   6.77656828979423       0.604266823866643        6.40347134263574     
   4.60556923190850        2.41512042772167        5.91421596272023     
   2.90929318271453        6.12271530094095        4.39986076991494     
   2.76966364982058        4.54891117080475        6.66524216153117     
  0.710209915081344        6.34800509574663        5.97737855487366     
   6.29405925699526        6.97571078728475        4.43042057316252     
   6.51440505385738        4.48079208778613        5.76498134060777     
   4.68898839865463        6.82841033136075        6.51767715372364     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.863257131467     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.73405092765597      -6.692845190940161E-002 -0.293049094376425     
  0.800811257125294      -1.212925257066164E-002  0.129437663607689     
  7.621663312631405E-002  0.212247945342218      -0.402153952437445     
 -0.292213069844387      -0.305103862339741       6.425435541236334E-002
 -0.536745491108433      -0.438199434740892       0.330173912099748     
  0.326145897417703       0.688888390287341       0.372511562621211     
 -0.296323330772611      -0.485791273236776      -0.268826037902675     
  6.434099009350593E-002 -0.881860351790775      -0.322895729842348     
 -0.390355998732514       0.915975469448725        2.66902364500227     
 -0.317858820329965      -0.273810490906920        1.18914923918640     
  0.548165242927577      -0.904737634572349      -0.674834011667274     
 -0.116198611362089       0.960704324817304      -0.932661256729203     
   1.16302531328342      -0.407593754259642      -6.811637126019528E-002
 -0.330309037675375      -0.331489887061654      -0.229910930632718     
  0.826209028810750       2.373606304733442E-002  -2.32864999754631     
  -1.17881617447756       0.638122392128505      -8.768101285475251E-002
  0.468109886757099      -0.266998991130685       -1.19370631542727     
  0.354634816710766       0.286496123166703      -0.537943729194428     
  0.245461154099882      -0.318754609026229      -9.755808117503881E-002
  0.622729815929369      -0.228887248064048       0.273296396372573     
  9.882522358911774E-002 -0.191105883308780      -0.356324019952589     
  3.869551021707584E-003  0.237371926709360       -1.69862635010583     
 -0.270100146142653       0.545987510976014        1.38495546267952     
  2.763555231503310E-002 -0.136926125798653      -0.436372674341443     
 -0.150790423480110      -0.124721502489073      -0.262789539996477     
 -0.115967293887460      -0.351460873913841       0.785414196341321     
 -3.153693454695479E-002 -0.579050970438079      -2.749932720288941E-002
  0.104377720285837       0.272669400396295       6.880488305109074E-002
 -0.180052099408001       0.256908273443194       0.336336508556443     
  0.446420933498211       0.847496685577487       0.645192508403867     
 -0.776762547187900       7.365955023377445E-002  0.543284315963236     
  7.429940594667328E-002  0.413263167909251      -0.236500188888933     
  0.412534465616231       0.531181681422082       0.940037741310018     
 -0.386718328898405      -0.459157941393903       5.388291448990198E-002
  0.324166033870407       4.352296180982106E-002  0.667848319472278     
  0.344546991253685       0.433005088638809       9.996769183523434E-002
 -9.726808718976847E-002 -0.406285574198886       1.087852322677552E-002
  0.329740265393242      -0.353229901589841       -1.21951955812510     
 -2.480911397597684E-003  0.729730703184957       0.473627275172825     
 -0.452208641223625      -0.568406949323075       0.650038004930848     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.9942177191968       -26.7081793021159       -14.1144589784835     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -4.047571926686873E-002   7.00097436076845        16.0103863009301     
**************************************************
     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
--------------------------------------------------
  2.389221497507514E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90371033393070       3.017949463277305E-002 -0.189275208071418     
  3.895620128107727E-002   7.99392426845550       1.146876952857754E-002
 -1.617370685312492E-002 -1.661506851122570E-002   7.96058377616489     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.976094458586818       0.635442766488961       0.414909260932446     
   4.85213186999470       0.695200935571694       0.157010155970330     
  0.875533162467480        4.58650693843257       0.458395272048816     
  0.527384400684121       0.557697076818020        4.36004012828056     
   4.83746950193908        4.98477369411486       0.275713262345937     
   4.33023266085740       0.360378029488235        4.31987855003323     
  0.673241434507583        4.46267597985155        4.38694707159297     
   4.56430617056622        4.39269185664805        4.28279060110999     
   2.77773930758542        2.48323456273516        2.20579846518525     
   6.59075067894747        2.61709903286817        2.11426143625408     
   2.60491533068859        6.54316260770945        2.46390434304647     
   6.59578449855983        6.55762695774858        2.45963550435340     
   2.58947322891773        2.57502250787450        6.24606388973843     
   6.62893837476896        2.57610057752316        6.14375448290119     
   2.56234202434173        6.45596111796088        6.39094940003806     
   6.77062414988676        6.53229399428004        6.16419900839177     
   2.84888040112425        2.09216165441911       0.406207217274661     
   2.28246778300861       0.455329899435427        2.66145091377530     
  0.634554847541505        2.82117645738777        1.99804869657062     
   6.02165075063288        2.92084362724357       0.246713554763541     
   6.89881825837167       0.611676842868661        1.93918443427248     
   4.62012432893788        2.29685745350258        2.96684993486196     
   2.38704700872465        6.63742012054419       0.206820021734730     
   2.91986590879493        4.53862434267048        2.05921304442841     
  0.709278205512795        6.29335939963734        2.79433848889742     
   7.03450162397717        6.24746002373908       1.913996701404046E-002
   6.32079670898699        4.64375547131693        2.48574189946984     
   4.57836959160011        6.85507917574639        2.03171786558374     
   2.35376741742165        2.71687916202689        4.23052344072577     
   2.34834173946378       0.304676548753505        5.89988757441428     
  0.724785111748102        2.69660512668231        6.62777399126527     
   6.97605696028299        2.43243581321912        4.21021148880347     
   6.75181723730489       0.641427711716980        6.39039085886924     
   4.60441565118884        2.35558587517038        5.90462285281800     
   2.88607580773440        6.13110289452935        4.37011084811284     
   2.79594884878977        4.52859743580218        6.66171568792104     
  0.656530315834320        6.35952082080180        5.96361000890327     
   6.30049072033993        6.98838342510985        4.43825765081669     
   6.48063327372760        4.52347792632315        5.73855803134493     
   4.66628120189172        6.85369471074013        6.51199277740645     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.675984115638     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.70887881649021      -0.117467475728842      -0.101216872344692     
  0.685021935414357      -1.741805624797097E-002  2.260788300580869E-002
  9.931546939389171E-002 -2.949571255405915E-002 -0.217800971205781     
 -0.345115530177222      -0.201272639925125      -0.148170283703924     
 -0.601545571874324      -0.318684310672697       0.234253020592807     
  0.244487451987910       0.651039698685821       0.383959789649794     
 -0.267308706458736      -0.470986924572245      -0.350600967268496     
 -6.661969499675412E-003 -0.811708118512327      -0.235461981723224     
 -0.675319107426939       0.911087544141974        2.80362689589645     
 -0.117541738416095      -0.250101613797780        1.47026770783273     
  0.534767230036318      -0.815415319797986      -0.681267998259288     
  9.758078248487723E-002   1.01663453647756      -0.717987835338124     
   1.18276468847828      -0.503447476563934      -0.136285730976281     
 -0.572782104658827      -2.231832105402048E-002 -0.156653078437562     
   1.06029049554844      -3.613161149500291E-003  -2.64335591638329     
  -1.85023775697470       0.550589570091682       4.377245171300488E-002
  0.567198698958938      -0.353840836099074       -1.39158004925168     
  0.231405907562337       0.442912368785713      -0.527010012899151     
  0.235807281977205      -0.182703706406611      -0.230616793256903     
  0.482924864913230      -0.316962413690451      -0.113596303563616     
 -0.120989927234445      -9.397371525498822E-002 -0.450404586232103     
  0.195887981594582       9.478250414926875E-002  -1.75183203686891     
 -0.415358316447590       0.672748138637533        1.47608214886701     
  8.274696886136837E-002 -3.582180137530849E-002 -0.387434593794908     
 -0.673543498522287      -0.210443288084564      -0.470533384704292     
 -0.303558078192901      -0.200559325146846       0.818319594932684     
 -5.746242067024699E-003 -0.481605934859530      -4.168089654149009E-002
  0.462685878805264       0.157207312184544      -0.165529296087228     
 -0.274004781650517       0.338379145714675       0.451179620925295     
  0.304900472373909       0.707418870290063       0.877431980130441     
 -0.727714795029367       9.901858748795256E-002  0.471734522762271     
  0.313302195931951       0.185282554013163      -0.419786007844972     
  0.601173475717824       0.222284458564272        1.06171670846745     
 -0.367294214185464      -0.164913327834090       0.237136160009888     
  0.433512407437919      -0.142011872611962       0.996120577359886     
  0.221118927233384       0.682397354719219       2.796652241545956E-003
  0.765431853331955      -0.410840597029628      -2.766468904138256E-004
  0.344219595618213      -0.318801101906641       -1.42979436254918     
  8.879562554305588E-002  0.330918169434943       0.683739769786023     
 -0.192702291150323      -0.581550402121801       0.751380735976396     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.95912378722256       -27.5280449851068       -10.5904546204476     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.469663262001864        8.43300688302466        16.7017011835840     
**************************************************
     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
--------------------------------------------------
  2.389221497507514E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90474327257242       2.910843484241651E-002 -0.186823548173917     
  3.896579126119581E-002   7.99498114575487       9.274156206535902E-003
 -1.615401908076600E-002 -1.659484348244470E-002   7.95089359427527     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.977852229648133       0.642707953123315       0.403061227258790     
   4.86216732663783       0.703539135479782       0.161291994757631     
  0.887535745685555        4.58867929465874       0.457309634890808     
  0.530044381469443       0.561980758173105        4.34723801179161     
   4.84495793412886        4.98263166503255       0.285100989373304     
   4.33546086831254       0.354798845578158        4.31907006545647     
  0.662594427376596        4.45677356260839        4.38460522817078     
   4.56280924180039        4.38652494387188        4.26691592533087     
   2.79456977194896        2.47976510710980        2.21597783134032     
   6.58327515501757        2.61527806914643        2.11857532486055     
   2.61481089979462        6.53422953108882        2.45920453333202     
   6.59467247854340        6.56031923494588        2.45679560772792     
   2.59552673957848        2.57192073456706        6.23215674765508     
   6.63387469438858        2.57504259497621        6.12656731506329     
   2.54691954529761        6.45365649699278        6.37822843420402     
   6.77361289082139        6.54856420160530        6.15705494917008     
   2.84839092563581        2.09152819771285       0.398648066669213     
   2.30621011043071       0.455208363804406        2.63242669259674     
  0.629652275935403        2.79994928488320        2.00912543650694     
   6.03267445359573        2.93207432245091       0.297020114393334     
   6.92954332913158       0.589330493913918        1.95400694769482     
   4.61584820742270        2.32018744107661        2.94503220842440     
   2.38251371261559        6.62698049095961       0.236590629054760     
   2.92224538891718        4.50654669359905        2.01878028047286     
  0.759715753896335        6.30278764797103        2.82480611311851     
   7.05719109653195        6.23350417676320       4.151085977898313E-002
   6.32272839055434        4.63676976885406        2.48408955674364     
   4.52266770246831        6.86759580509504        2.08843029977840     
   2.35947309321019        2.71099123068158        4.20900348079553     
   2.33937223674986       0.326041488186390        5.88462856434674     
  0.712764534414708        2.71492785471423        6.62402143936967     
   6.95012283052163        2.46600434370774        4.20086835503572     
   6.73535788944438       0.681994430409349        6.39115381857426     
   4.59612386178626        2.29328365579133        5.89838021445682     
   2.86821445575180        6.13551721085960        4.34940713974419     
   2.82330431487343        4.51483623391791        6.65806389163707     
  0.606458134911807        6.36285049176081        5.95002354166464     
   6.30559433309858        6.99801984419218        4.42673754760484     
   6.44725613302953        4.57265657801671        5.71776205193360     
   4.64536941685845        6.86660190697097        6.51563748991759     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.600847084417     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.57119819380395      -0.147285935313939       6.683584909660929E-002
  0.482979088341784      -1.058240304665251E-002 -5.353154548667057E-002
  0.105861606509612      -0.208721144196924      -0.103680383705782     
 -0.318682617137943      -0.148247406341819      -0.335753430368113     
 -0.653806865294211      -0.261412064580237       0.116749701185001     
  0.132305828816157       0.625909697403518       0.368431329649159     
 -0.292566917690020      -0.408943687437570      -0.402950832360170     
 -9.905065043740840E-003 -0.699599735894841      -0.145162600592676     
 -0.999660677552373       0.763789728862268        2.31147258400431     
  0.121846976417373      -0.200026510298926        1.67346501273906     
  0.380443677256272      -0.642868799613426      -0.688077736427368     
  0.264873238551501       0.943893222205685      -0.638361472877963     
   1.05155978657411      -0.581684434890291      -4.358990573730920E-002
 -0.740612575672738       0.332986323331842      -1.203408839845115E-002
   1.20547617239867       2.584549080591111E-002  -2.18877594709000     
  -2.52179105705877       0.418617964403979       0.312894416952467     
  0.589723257297775      -0.325068604871800       -1.16027757828043     
  0.109322812509734       0.591310768406328      -0.356616929749017     
  0.257532683078749      -6.419984782490439E-002 -0.271952299393392     
  0.319278445279452      -0.371815913563983      -0.530336608266241     
 -0.319704859770975       2.438054665787760E-002 -0.477329928903972     
  0.342107217378878      -0.116176491649949       -1.61206120379749     
 -0.456551266400070       0.692540651760781        1.12473862075273     
  0.158945075621460       3.146984754340458E-002 -0.210029637576554     
  -1.07667144310031      -0.292477773719292      -0.603901368560818     
 -0.507175228812887      -4.613880344181467E-003  0.589516758130116     
  8.325783950287449E-003 -0.289264328766997      -1.582539270289706E-002
  0.898742401253874       1.744065594965250E-003 -0.371120094959345     
 -0.292579533681351       0.396621981361117       0.526227774704170     
  0.154392004814352       0.501230659286283       0.928351675832799     
 -0.534677376720936       0.131362887537882       0.321428273627357     
  0.458780033898912      -4.138189504337515E-002 -0.568563458411381     
  0.755598178316486      -0.234171709282090        1.03696541085692     
 -0.298777359267384       0.162321289693946       0.335972782400601     
  0.532409063824202      -0.223770335149682        1.04846634445078     
  9.872720490528898E-002  0.785973783461154      -0.110708379845607     
   1.57422018820236      -0.373829594139334      -7.730241078911443E-002
  0.346327755291544      -0.221471341366098       -1.31007751344816     
  0.138571204497772      -8.994095231758359E-002  0.813379114003340     
  0.127112572897959      -0.489154916943994       0.730421837798285     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.42461329493248       -26.9645675194890       -11.2692880335478     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.718720599222572        9.44716185369484        17.3657079572799     
**************************************************
     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
--------------------------------------------------
  2.432375649661093E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87697727421227      -3.849499805869509E-002 -5.593953329279483E-002
  3.826082176623201E-002   7.93921811837968       0.223497245090901     
 -1.613174211725765E-002 -1.657195860641746E-002   7.93992903087707     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.867163212975455       0.404168553336262       0.346620595178089     
   4.86769615021212       0.780814274539404       0.573710223315122     
  0.853726947288768        4.55510418938970       0.618813216370181     
  0.838183485770440       0.504109941673366        4.33903672742354     
   4.79021719733600        4.85062233532183       0.459440540637762     
   4.58171887384793       0.505689717313051        4.50382098138259     
  0.875619824730006        4.55789247538591        4.49090421877093     
   4.75240251198592        4.23266341506536        4.46728862565650     
   2.79359461096748        2.55002088367235        2.45254397766834     
   6.76921610730533        2.57203276754054        2.44131553866651     
   2.87421492460672        6.45043622264791        2.58583879600519     
   6.68571976989716        6.49069035099908        2.47243498471283     
   2.74694186664821        2.58101184090618        6.51395690625025     
   6.84717647559150        2.63073942671420        6.50971792855762     
   2.76426711978525        6.52266515725496        6.53320165584596     
   6.68621788649791        6.58269686410091        6.38445243385992     
   3.00732481876351        2.41145891134790       0.479934659951364     
   2.78007126404605       0.598665412806514        2.73804870723852     
  0.779096593166188        2.71534250130694        2.32467548404569     
   6.55297956089845        3.05920869984936       0.530173647135185     
   6.75727996653906       0.478364914143127        1.93264863698521     
   4.80482086568342        2.47560553242172        2.76091152970167     
   2.36027698957525        6.46346636938098       0.684346721331461     
   2.79191067421994        4.57409977574744        2.12926475907693     
  0.833169406012559        6.42940977791386        2.86545332188592     
   7.09685230058192        6.20815897455567       0.496204685141841     
   6.58658326596749        4.59683003688988        2.83678610315849     
   4.71793057839764        6.84038415875435        2.11916790287387     
   2.65002171085412        2.79435840877180        4.48874827784929     
   2.47277266419107       0.504017887065524        6.13510476707376     
  0.870365544157261        2.85199606462564        6.83866202028355     
   6.96492127312596        2.07953537997750        4.34944780603451     
   7.02019319468216       0.629421050796369        6.64904786144491     
   4.94916044509245        2.36391531684176        6.15764179987535     
   3.09429458017654        6.08539101580668        4.38354716460135     
   2.95342698999728        4.65134231475427        6.68458010546966     
  0.889218993536271        6.46747943338734        6.12148732204484     
   6.43048008198120        6.86279826822207        4.34490597297919     
   6.61626457473518        4.50782566564257        6.02495084687244     
   4.61457372227125        7.02124637924408        6.76275611801238     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.028146118158     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.372186713252667       0.424161271629632       0.189600838560812     
  9.265470964414696E-002  0.615248473461661       -1.22510037216939     
  0.323275360319772      -0.241139982225843      -0.106415529886637     
 -0.952799540946159      -6.034658127706580E-002 -0.147950093407063     
 -0.262118544988670      -0.503845519924479      -4.207286943020647E-002
  0.783146132206425       0.395797556343922      -0.250629543255699     
 -0.389483029532594       0.161023227331761       0.150912839030395     
  0.273071616013549       0.428100702423891       0.284039261280355     
 -6.987138356938709E-002  0.445333074295641       8.853916673256393E-002
 -0.378198748353831      -0.308467785866105       0.582238307948741     
  -1.36517859018372       0.669523228819849      -0.699901675781748     
  0.756145259644357       0.643677211749156       0.742199967778877     
  0.879665049633244       4.549398269870374E-002 -0.523242259778435     
 -0.658390828089190      -0.880967381452759      -0.925113153459630     
 -0.299494193198150       0.719740480652801      -0.330673837333096     
  0.435103041066590      -0.145721520375087      -6.002917487024519E-002
  0.308987280744602      -0.564266534110293       0.345265893405865     
 -0.392959173163844      -0.555466852795016      -0.281880433121423     
  0.714777936416931      -0.179700492155395      -1.829765487496345E-002
 -0.684670296161425      -0.246188054051808      -2.709896759682307E-002
  0.862100927454980       0.738733670598712      -0.245003968182733     
 -0.268134683563829      -0.197773816743565      -0.430425971416655     
  0.391333951365965        1.53962599858281      -0.162841981818412     
   1.12257365403266       -1.03679854533246       0.885227499158536     
  4.758490328872127E-002  0.179371515281953       0.273084464235167     
 -0.927647873315678       0.101791564008334       0.539099631452763     
  7.333144728286250E-003 -0.193768676374385      -0.190716381670554     
  0.222081990753907       -1.56151182797517      -8.182121341220061E-002
 -0.280377666064642       6.932641438220039E-002  1.826301500230374E-002
  7.771592223893757E-002  0.638486333055422       2.200038318888009E-002
 -0.842379453077004      -0.145135260787351      -0.533968180254010     
  0.320847104641956       0.729716699452812      -0.178073330553988     
  1.842054243115947E-002  0.326290058494624       0.429712946308813     
  -1.13777800345719       1.737715890036069E-002  0.316335690349569     
  0.414827317045366       6.566129283820629E-002  0.177245060755462     
  0.805158652040358      -0.789480851061501       0.202218537667619     
 -0.442973184980340      -0.613183104951265      -2.488580829926278E-002
 -0.168011811498618       0.164255354403823       0.431132026949321     
 -5.428842052050347E-002  6.251650234937561E-002  0.142729321455850     
   1.00582935073017      -0.979887430345655       0.680720599779712     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.85366238223978       -8.62933115029814       -14.2196856691478     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.11287333844852       -15.9568475110412        8.30158279048018     
**************************************************
     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
--------------------------------------------------
  2.432375649661093E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89593000202484       0.160269329080876      -0.169295945511637     
  3.906142052980981E-002   8.04150520619783       7.418878464890855E-002
 -1.608705942740776E-002 -1.652605657749122E-002   7.91793652790226     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.964177375344096       0.833229884140876       0.253614889989608     
   4.99551330155876       0.910030689435704       0.163045630481598     
   1.00159138076708        4.72695676959734       0.338558085298886     
  0.604250137383815       0.601127478555005        4.21560330091067     
   4.99709063235463        5.20783094696653       9.367229175834990E-002
   4.58616647541327       0.525139112624955        4.14540215366411     
  0.609165691093318        4.64447221601892        4.24657831862470     
   4.74879250771415        4.28942390421998        4.04258011208491     
   2.84748212227373        2.66004679146251        2.00002144630926     
   6.72536028486574        2.84850610676163        2.09845409134708     
   2.89195860028595        6.78625098529297        2.23036173307606     
   6.75905152752156        6.82064715673540        2.13049801183315     
   2.70033232250855        2.57828761836382        6.05148973090210     
   6.72916033702879        2.85637867367671        6.07968595938515     
   2.86417595583151        6.73442699049458        6.13932900829017     
   6.80346266004298        6.96051492629818        6.06167659591781     
   3.00288486744723        2.19725222270660      -2.238205470780930E-004
   2.51255917570487       0.629151780526292        2.48758422324524     
  0.857102076012887        2.78772905596151        1.82645397510963     
   6.46821906914798        2.88119258950844       0.124670409797549     
   6.94907639528687       0.654445885378364        1.79363151538871     
   4.78706570798119        2.49584071477774        2.39439529991472     
   2.66950802577381        6.96930010677011       0.351464233463674     
   3.15324310879959        4.85901540802670        1.92758825583764     
  0.868062904481255        6.43747442776959        2.65266007549595     
   7.04399286947179        6.51862036508492       6.187639298099086E-002
   6.73562408997222        4.77338946119975        1.99812257127188     
   4.80032582113598        7.12089258453917        1.76233664101478     
   2.56446214259006        3.01659235585657        4.22072329954867     
   2.47949954852548       0.500183226902018        5.77521223160783     
  0.848755232748184        3.05413154126489        6.53280716507371     
   7.07224141592764        2.77014073946473        4.08659105535673     
   7.20409310851145       0.809552802791616        6.38298040635864     
   4.86660003611236        2.32032700754079        5.68504631542605     
   3.44627830109117        6.44692535642555        4.17824559824547     
   3.05673351633902        4.94865873470391        6.48822004851333     
  0.781318506638676        6.37520045431666        5.86080943938661     
   6.60133925858931        7.01627731235104        4.21723009460467     
   6.16993726615224        4.83352968885817        5.65041155394539     
   4.87980180448956        7.32797269307096        6.40231671436142     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.587464468779     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.153666310027926E-002 -0.588466054936963       0.371811505058276     
  7.508672602207901E-002  0.205658971528296      -0.440882574776329     
  0.357367377279272       0.946464357622255      -6.260554801484301E-002
  0.584572693106406      -0.699460165218904      -0.548243695846856     
 -0.730357457873623      -0.656005739059987      -0.181738994487473     
 -0.199443915781694      -0.258189145921202      -0.372285339610348     
  0.757374116722030       0.152809195389342       0.123312328099459     
  -1.59924958207201        1.12350299868929      -0.107902553020514     
 -0.250425939760497       0.313242929152451        1.03706647374129     
  0.806958664332742      -0.970418734795778       -1.21657176236344     
 -0.227603381633043      -0.975882867367200       0.363983723556778     
  0.712120175938027      -0.159492616714673      -9.603021545575711E-002
  0.943913510608575       0.425535299690260       0.257522589530999     
  2.948954587024671E-002 -0.320301635228050       0.310443489843073     
 -0.355752374612661      -0.408413717028091      -5.663374749838379E-003
  3.996396047491457E-002  -1.07060980781776       0.675384643578364     
  1.826683096574562E-002  0.515189731725969       0.805330599649646     
  0.154905243921277       1.897042318632330E-002  0.278100333325896     
  0.198170273007705       0.207194630599765       0.229701451529793     
 -0.301926885112434       0.643862036040252      -0.353633855294665     
  0.401384394265730        1.19906348511317       0.526876152095032     
  2.961529235531843E-002 -0.372970402190411      -0.122179384620090     
 -0.984843245972433       0.348832236460475      -0.564727163209426     
 -0.183638860871248      -0.755651614532612      -0.467038374060465     
  0.347402735149950       0.120236121574529      -0.219952553997836     
  0.133348456557621       2.149282647820107E-002 -0.573744760038111     
 -0.625898841040907       0.703547151488770        1.29130482470336     
  0.625827312479505      -0.448811596040001       0.726513497729933     
 -0.396365654531840       2.553149850706633E-002 -0.462848558533606     
 -0.501834199239070       0.807462352191748      -0.561982639282993     
 -0.577966192153536      -7.518621054137838E-002 -0.356030921994964     
  0.120807188230701      -0.315305632344785      -0.492572152744435     
 -0.291156044667044       0.306103022636561       -1.00406939352742     
 -0.775605558692536       0.289174886222498       0.334743249796703     
 -0.600886958359575       0.239654183538485      -0.476289805123893     
  0.442512414605180      -0.891542101841181       0.282347278651607     
  0.245630916139844       6.533556474191252E-002  0.335926851120186     
 -0.244736439382571        1.00991417230905      -0.984224701315950     
   1.45103975368115      -0.103275195023604        1.62223101306443     
  0.340912316956779      -0.613638350699448       0.188415719621519     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.7144814311802       -3.52171382623053       -12.7694253312453     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.43656900999948        5.05972604422679        28.0838583830123     
**************************************************
     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
--------------------------------------------------
  2.432375649661093E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89755347307524       0.143109949494417      -0.171341076130533     
  3.904833110876508E-002   8.04193306607379       8.169577025554431E-002
 -1.607954819296235E-002 -1.651834037018784E-002   7.91423955159561     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.963479067281997       0.817502505876221       0.258893648713962     
   5.00259959978554       0.903134260077895       0.155906187270427     
   1.00872100445358        4.72570237933673       0.345264394200727     
  0.607713079300758       0.608334299906205        4.20756057059074     
   4.99450316993182        5.19506883682264       0.112673407822650     
   4.58942512864675       0.528518129255012        4.13352253406871     
  0.603295888175522        4.65020490407626        4.26172946531903     
   4.74187769555868        4.26363695701044        4.03952636505745     
   2.86860444470931        2.62600113396586        1.99656767734714     
   6.74240624040725        2.85237448438596        2.09725711534912     
   2.88975640802646        6.79193669645857        2.23640051281401     
   6.78418359547285        6.79830224487732        2.13318905672731     
   2.71777090882106        2.58161420699711        6.03132468111515     
   6.71762208993644        2.83005351725457        6.08315898882748     
   2.86183981754264        6.71825124698375        6.13565974870191     
   6.81892962114359        6.94390251503924        6.07696346262122     
   3.00491644472392        2.17585577020724       1.538910094932713E-002
   2.48087851424795       0.614890839205114        2.47116745994629     
  0.860202935600306        2.81715977118452        1.83787524136906     
   6.49232470036928        2.89132379730086       0.135675860032438     
   6.90021936448198       0.638813077470244        1.78055771916202     
   4.79246211991395        2.51060974490144        2.33880867756274     
   2.66472339502604        6.97572446461875       0.352577599824533     
   3.15567926857706        4.88630167615870        1.95815133720328     
  0.866831040325060        6.42747939683935        2.66248584645580     
   7.04922433135599        6.47637982329240       5.881952742116946E-002
   6.70769217920790        4.76684540535088        2.00660024820202     
   4.80268479772229        7.11250331569574        1.71848135660017     
   2.57660340152369        2.99523923003443        4.22663681362306     
   2.48220472719457       0.483486497549820        5.73552390757419     
  0.836736235103055        3.08222671221742        6.52317661455126     
   7.06346453812606        2.77468084690971        4.05031396389282     
   7.19069082334070       0.800077096570579        6.33988503958356     
   4.83723447285891        2.35132184652300        5.66006345967019     
   3.47973514697210        6.42382152461098        4.19225881392771     
   3.04788947555199        4.93965615318862        6.48980940587172     
  0.784599530327530        6.38487987226317        5.82731938865182     
   6.63174537816775        7.00387027682339        4.18739512968920     
   6.12239147710467        4.83828601883386        5.64144051574079     
   4.90549186946956        7.31046779055488        6.39553080136363     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.425546968982     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.713542209078395E-002 -0.355980075478720       0.216930710525591     
  4.664220364730516E-002  0.184874215555128      -0.492810277440912     
  0.410068934820936       0.807428035685783      -4.747234300398327E-002
  0.426909592349486      -0.694610169149410      -0.497791930770988     
 -0.770540583830323      -0.683058870582507      -0.309056076811065     
 -6.304321425661887E-002 -0.566686831280068      -0.272589262385372     
  0.717042004743479       1.899524464625531E-002  3.416982265414552E-002
  -1.53452069506423        1.39008556727219      -0.298419407471027     
 -0.594998758222292       0.582895017013943       0.945084276543137     
  0.666216685157221      -0.996573189730771       -1.36247725550301     
 -3.824711670871504E-002  -1.33156905070962       0.303039497796530     
  0.300073802047821      -6.457837586828023E-002 -9.713054527686052E-002
  0.692505721254726       0.342656575899580       0.822286765151823     
  0.159170252307938       4.135581822760120E-002  0.118426174586143     
 -0.185237451471584      -0.290046164287578      -0.107754391920480     
 -0.275071005145896       -1.10191014410871      -6.418035108988683E-002
 -0.116384216384716       0.531897917307568       0.468447437636019     
  0.261478044064389       0.113676655891182       0.384282981430089     
  0.261958729920199      -3.275049767600690E-002  0.195479142897619     
 -0.354892098478229       0.461771708140824      -0.428121985582552     
  0.789018796935998        1.16930368001569       0.498448395179399     
  6.826532478853006E-002 -0.536089279035938       4.065365985364001E-002
  -1.10054905349989       0.353066472285125      -0.661068508088795     
 -0.213247845150174      -0.826575618565577      -0.607242579944430     
  0.398552836957252       0.253449070251047      -0.373272595731732     
  0.310494309445580       0.221679521443360      -0.459606401031866     
 -0.472830079761723       0.765652296025343        1.28712840667268     
  0.609887439124430      -0.451007428480981       0.977475279817120     
 -0.499036182862570       2.872111902730204E-002 -0.827156725962508     
 -0.407172674211472       0.865576514561729      -0.418496574915947     
 -0.376684751188579      -0.266817224327052      -0.433045846556556     
  0.100418378612498      -0.440853712272343      -0.225287785900917     
 -8.927253639496316E-002  0.276077130541883      -0.677901744586344     
 -0.656424416096179      -6.350375109874988E-002  0.477388308052646     
 -0.712134576950769       0.540198070244813      -0.531251790135375     
  0.361845699774221      -0.926847487586071       0.365117065483898     
  0.262900412249832       0.127002395510466       0.628216877983851     
 -0.372378041856438        1.07606144453289      -0.595533204608551     
   1.78293638090001      -7.883122716398869E-002   1.78903811505101     
  0.222694737142955      -0.432367126235862       0.218751437156425     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.79530484962340        1.02495719171631       -10.6000461412083     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.15941265536463        3.95008390699805        28.5484825116750     
**************************************************
     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
--------------------------------------------------
  2.432375649661093E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89713187800844       0.127251984734947      -0.169614265787039     
  3.903747165935736E-002   8.04281420915330       8.919300817712345E-002
 -1.607174072984818E-002 -1.651031985048541E-002   7.91039677363813     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.963059821582436       0.801611661042985       0.265712207777012     
   5.00842423283377       0.898490727163607       0.151547276730707     
   1.01746571069965        4.72580641975459       0.351607191166138     
  0.610909922570247       0.613541486649245        4.19890126490726     
   4.98860473537046        5.18234690635003       0.134352385584417     
   4.59185110700003       0.531825850579877        4.12523630615326     
  0.598325775028285        4.65598246586150        4.27673767277842     
   4.73117855089050        4.24113142267039        4.03694602113817     
   2.88702888313864        2.59637755013947        1.99785174236216     
   6.76203358477192        2.85344406934846        2.09275562050412     
   2.88743726030684        6.79299006358629        2.24711434927929     
   6.80997334085987        6.77620485351917        2.13886364783002     
   2.73912482144993        2.58654012514832        6.01313155484855     
   6.70400254075378        2.80661959359126        6.09015837792550     
   2.85699938013439        6.70222332555977        6.13247473560600     
   6.83086084107265        6.92584546373057        6.09456890865474     
   3.00447711974813        2.16357335891789       3.671015387439245E-002
   2.45350831256402       0.601240856766681        2.46164347747550     
  0.870081480628433        2.84573350295632        1.85567166530983     
   6.50910832640425        2.91048064144034       0.143329280556306     
   6.86239485700986       0.642247459915723        1.77811894197483     
   4.79691644412287        2.51722896765972        2.28678999026947     
   2.64806762934417        6.98547626106298       0.343033505081546     
   3.15470311558810        4.90174649648795        1.98069559518298     
  0.871652937963964        6.42084487155097        2.66650651953328     
   7.05753434369278        6.43792331516558       5.393526976384005E-002
   6.67047446967452        4.77258869335025        2.03971254519135     
   4.81602260457034        7.09557295758959        1.69121333242241     
   2.57682983006839        2.97342668055262        4.22197989055332     
   2.48158448665686       0.481229093331491        5.69061600422886     
  0.818312327691626        3.10946178407166        6.51089261461403     
   7.05423660914782        2.77636227583525        4.01197439541158     
   7.17143724530712       0.799770844324586        6.28798642250073     
   4.79675244096603        2.38107132169343        5.64479885874379     
   3.49908165400667        6.40887232573585        4.20120347086387     
   3.04511504775256        4.91063759998977        6.49799954020607     
  0.790690396451752        6.39637977129057        5.80263861547201     
   6.65455561760627        7.00724980890711        4.14776904534814     
   6.10046080722205        4.84095311623445        5.66064984189761     
   4.93236672160226        7.28880699893423        6.39078603215366     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.436664878966     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.217622189610771E-002 -0.166279950603744       4.297538251763465E-002
  2.785888414313713E-003  9.435785390732701E-002 -0.477174106324645     
  0.454433605359352       0.656175715305384      -8.407738296088667E-002
  0.264700083351750      -0.644298246053050      -0.460255133702646     
 -0.745201904788132      -0.702363747435728      -0.403052191056795     
  6.475923525491308E-002 -0.820893869754599      -0.202885453463100     
  0.644093465611656      -0.130257636656049      -2.971754926791051E-002
  -1.25707939275073        1.68918922795353      -0.311789854423014     
 -0.907678831950787       0.777104374545989       0.881810209846710     
  0.483063212690095      -0.934444504730832       -1.45141870936729     
  8.961766731432920E-002  -1.56411997418987       0.179199773832621     
 -5.751792853062314E-002  0.186330529084531      -0.120264599464662     
  0.343783511070489       0.327965043373012        1.28219956308669     
  0.285904624897395       0.381664342657273      -9.415459894255716E-002
 -5.951499715274601E-002 -0.230213711596136      -0.142104458079663     
 -0.500468294952195       -1.09366663054961      -0.700933813194264     
 -0.212559129859595       0.494075117849401       0.154694576710683     
  0.371608855083241       0.205535997832483       0.395617480296434     
  0.249364177146095      -0.199924412986680       0.122115867457006     
 -0.375460901282772       0.300123108247563      -0.413884262532176     
   1.09545323934586       0.965275045603207       0.404807084970911     
  0.102981241141309      -0.572811895652617       0.244112301977383     
  -1.06767433618605       0.312962497393352      -0.646625521325449     
 -0.210849742440328      -0.841455221493887      -0.681778900076872     
  0.365003069343734       0.326316640860325      -0.497154270442159     
  0.443274575521576       0.414565374468523      -0.163655338795584     
 -0.310279292977032       0.625220612740402        1.20578957202678     
  0.514268426512459      -0.357579387587106        1.04417757415014     
 -0.496010151771710       7.061189856442229E-002  -1.07963755804554     
 -0.208895236143593       0.631270100890980      -0.186675057396847     
 -0.169648216510143      -0.428926297976799      -0.487291717270790     
  2.916534918135917E-002 -0.499013084805027       0.134610513357567     
  7.887423466869832E-002  0.283925903271694      -0.313908952383991     
 -0.391355883082331      -0.356596162008059       0.587434749317128     
 -0.755482949758932       0.680429455420617      -0.490121943477145     
  0.249683129089776      -0.612615638136495       0.313088869362681     
  0.246784143125092       0.172993254451555       0.812235843942645     
 -0.465925327751988       0.989740201094071      -0.204730578732654     
   1.81305891545446      -0.188226650718461        1.56339808394297     
  5.345049809579276E-002 -0.238644635332639       0.266477020415648     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.87392413613915      -0.907683118657762       -8.89489385626656     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.75285502581809        2.98356835688703        27.2515710717731     
**************************************************
     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
--------------------------------------------------
  2.432375649661093E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89483052018051       0.114121702956850      -0.166483607412443     
  3.903088197833092E-002   8.04445447590228       9.640918140126908E-002
 -1.606341793033987E-002 -1.650176993146127E-002   7.90630035075876     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.962685645553968       0.785663307174302       0.273557207931264     
   5.01272632820350       0.897067390275076       0.146663502750821     
   1.02672015286752        4.72895278859243       0.357807872792970     
  0.614168579065794       0.617618699814318        4.18971665290014     
   4.98017078054336        5.17236696928722       0.156884733842263     
   4.59319351123293       0.535141963338112        4.11856055475440     
  0.594038490205818        4.66155498807295        4.29165117707520     
   4.71770596156006        4.22416007031188        4.03596480131201     
   2.89939581043593        2.57174854405057        2.00431849854562     
   6.78257607476944        2.85267658807928        2.08138202744694     
   2.88483469492451        6.78953812883811        2.26139340755210     
   6.83413012425588        6.75797775125274        2.14557539769946     
   2.76183397882671        2.59447239804677        6.00048327195908     
   6.69101707686870        2.78822494155518        6.09965000825295     
   2.85033993578767        6.68727500156314        6.12940489513992     
   6.83809388906193        6.90697479996654        6.11060800716604     
   2.99610797276390        2.15819079590076       5.691921971411409E-002
   2.43276687810052       0.587356795999478        2.45608866411354     
  0.880090545979319        2.87362932233514        1.87366076503975     
   6.51606647253409        2.93797394356683       0.147528712362899     
   6.83708077486375       0.663179230054579        1.78006782821543     
   4.80036281233302        2.51686692333923        2.23933567722953     
   2.61840785008931        6.99936415851643       0.320096100861941     
   3.14881216293513        4.90235079102496        1.99306147623666     
  0.880047764209542        6.41767403785273        2.66157109042493     
   7.06973304736272        6.40862593069216       4.891797190370809E-002
   6.62651090749985        4.79231698769959        2.09521255993904     
   4.83674725695499        7.07266887104059        1.68005459454665     
   2.56838719097776        2.95459221314301        4.20725032186194     
   2.48108697063506       0.491678387152878        5.64078183045044     
  0.800036053021077        3.13065003378918        6.49273140176053     
   7.04712576507873        2.77364895576975        3.97738041445457     
   7.15099920933065       0.802712196523397        6.23158357420226     
   4.74744636349882        2.41076659868130        5.64118048082368     
   3.50653220622703        6.40860753045203        4.20573068578469     
   3.04704404267730        4.86870955825351        6.50907164100094     
  0.799567048663218        6.41017916179187        5.78799969193584     
   6.67168027489892        7.02464198544899        4.10092847473060     
   6.10516925495817        4.84022426133123        5.70417556940384     
   4.95521942681816        7.26500754659505        6.38758798271579     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.571818304772     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.597372237154005E-002 -3.294757277310053E-002 -0.132406866104523     
 -7.376408437625981E-002 -4.025491054610108E-002 -0.392982690169059     
  0.508392467120334       0.502005402173160      -0.183517249546619     
  0.114796986036982      -0.526037200943154      -0.432168216207052     
 -0.661120100390895      -0.728369459594431      -0.470986461429975     
  0.168929840432568      -0.973790413941699      -0.167914959073623     
  0.557077028964029      -0.298624671248064      -7.849590324985489E-002
 -0.873034366583793        1.95993219665617      -0.231318655925047     
  -1.15158341772746       0.925577446918788       0.824613938275976     
  0.255906814609772      -0.784404415275521       -1.38030904858823     
  0.151901865197459       -1.67260387176742       1.986374665566673E-002
 -0.361952454164393       0.499706799138988      -0.181712214201844     
 -0.147017859614223       0.356872332198245        1.48623804267003     
  0.410418760867483       0.692058131470894      -0.328575119090655     
  2.592545498384255E-002 -0.139574216884418      -0.140659517425165     
 -0.602835349220252       -1.01627200369040       -1.14604536559936     
 -0.222139874392572       0.398767035934239      -8.496211047679950E-002
  0.484086758892872       0.297790814790410       0.331977685698919     
  0.179744707325588      -0.314995114040672       3.951079861295716E-002
 -0.359760294881919       0.163117032318768      -0.355573672289057     
   1.30648596329305       0.660936895526338       0.255546084945504     
  0.127154518865411      -0.518301876535202       0.481463583146465     
 -0.879688489136375       0.209609795794130      -0.536393403886885     
 -0.184576335426257      -0.766797670153363      -0.682806884555472     
  0.230799475304373       0.340098756479473      -0.564404516646003     
  0.519636370095082       0.563274683675786       0.296290702006036     
 -0.138105465312039       0.279454024753592        1.03191394954627     
  0.399760967929038      -0.147528965057013       0.943667697472564     
 -0.397025400682689       0.125316101695470       -1.11761577721513     
  4.288874140353186E-002  0.235716419945339       0.116520733891936     
  6.493670650177985E-004 -0.529366213238268      -0.477499557560942     
 -8.995144831720843E-002 -0.495318508581164       0.469821419299435     
  0.146423894124570       0.296947835622579       4.068313157150074E-002
  4.945187605844698E-002 -0.611580507244566       0.630303847581518     
 -0.731428008324784       0.630065149107761      -0.392353404785350     
  0.132631585269555      -0.120837597073759       0.179628932241084     
  0.175133014111733       0.176410490471518       0.879128332517866     
 -0.537202244489025       0.796381771148653       0.111232051171387     
   1.61446744441404      -0.358535725405935        1.04657164728237     
 -0.121827288499676      -4.685658798647594E-002  0.316578794943248     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.97511640194425       -6.76711698050622       -7.79301361429757     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.7812677831226        1.62977218875072        24.7545749435517     
**************************************************
     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
--------------------------------------------------
  2.416762821618982E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91479812900973       8.015936368418811E-002 -6.607372353739568E-002
  3.864708468129348E-002   7.97919746817521       0.128857544597923     
 -1.592322715652609E-002 -1.635775351447611E-002   7.83729944642340     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.03520997942307       0.543821005290025       6.186223381169798E-002
   5.04814988396098       0.972992492524887       0.108430329864624     
   1.22364405874683        4.84639983150593       0.198409364156683     
  0.753082534466975       0.676596992707685        4.03928124689711     
   4.97965193111004        4.99865635360737       0.269414597127771     
   4.66715614991296       0.647954091908991        4.05715634007198     
  0.641809538496425        4.60482520200838        4.30454123160584     
   4.53749158050074        4.47446916584695        4.11619843009791     
   2.73072976639269        2.64151927703098        2.18090613568090     
   6.74161802378998        2.81529585220751        2.22048144748584     
   2.88645635630394        6.66392199953725        2.30607293883771     
   6.85991691463448        6.83701375154799        2.24346616444353     
   2.90398324172348        2.64736784711863        6.16792886657318     
   6.80886057748519        2.69665375510810        6.09601102021339     
   2.90476486867033        6.70422096975238        6.11032141317675     
   6.78254150304470        6.80885937952037        6.11397524472727     
   3.05915793295589        2.30524616123361       0.208914826626277     
   2.41823249522016       0.659716460829109        2.52748677801799     
  0.877788211523183        3.03712297998142        1.97977657648071     
   6.36866647259337        3.02068140019140       0.270522182114704     
   6.88837707082857       0.840333321099830        1.88867260736201     
   4.72674869193450        2.49343896179111        2.59700625856076     
   2.73355028855239        6.93000488707914       0.435711200985005     
   3.14374350542985        4.66524276445227        2.04049723977091     
  0.805734487103024        6.43300216180213        2.50192298336612     
   7.10539517807631        6.33793134961127       0.103675921388503     
   6.38348840225956        4.80655177589310        2.34826646122592     
   4.89476638350528        6.99887679390794        2.02287177503296     
   2.36282085930409        2.90278157997556        4.21554124709579     
   2.57841761984275       0.672762102345685        5.91887382529502     
  0.935868294393066        2.94112268231012        6.56883963014445     
   7.10299506238586        2.45907865307035        4.13817231347622     
   6.96425441996741       0.837892429403050        6.46694627884772     
   4.77943366984683        2.39704917639345        5.74867051309154     
   3.14516219219336        6.40592822720992        4.08299997197629     
   3.01684864548496        4.65532596684804        6.47533717669558     
  0.882219650851671        6.65093984684231        5.96688506516965     
   6.55296531858399        7.14611573385394        4.31971575136232     
   6.35857921531013        4.56132171731626        5.52468652720964     
   4.88060454168160        7.01524227101708        6.32115332244435     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.108653237032     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.263637942504970        1.39279348917949       0.550763621306070     
 -0.452332332115693      -0.924572125931328       0.809790355715800     
  -1.06075783931478      -0.865257452237278        1.27530437541885     
 -0.178456244212515      -0.561728134566494       0.805794036942730     
  0.404839560688661       0.124840721201129       0.312699695793230     
  4.803783835400119E-002 -0.645694849202927      -6.484407136616081E-002
 -0.281919981128526      -8.044726285500607E-002 -0.781846374520047     
  0.659493184231111       1.841555275992314E-002 -0.262766540223693     
  0.332941726085687       0.394130247964299       0.290310208056115     
  0.167329281796891       0.247619228736874      -0.942086958875792     
  2.634972203366753E-002  0.202111286419783      -0.504234681406419     
  -1.32384401875488      -0.841137021816461      -0.142634492309690     
  -1.50402732560274      -0.156456916370517      -0.442092806175499     
 -0.226197237528804        1.14543350703223      -6.952088690867178E-002
  0.215817188310720       0.100436767278195      -0.127755299839134     
  0.295733740209588      -0.461371445239297       6.454171599572717E-002
  0.158175408434431       0.107568065178022       0.751780077773977     
  0.924691251306089       0.117825069827589      -0.844012312596781     
 -0.597178056363446       3.546922718602539E-002 -7.353399447450298E-002
 -0.142531471541547       0.150548472858516      -0.569822585217299     
  0.780882217347460      -0.135973967223367      -0.197760123119942     
 -0.312794963459162      -0.140781406779452      -0.412452552865427     
 -0.240788253939156      -0.578521907491202      -0.458174647249677     
 -0.294827710059215       0.262312001877001      -0.866722162353167     
  0.617269795863185      -0.120073303752020       0.234685114539587     
 -6.470666440032091E-002  0.189904515966089       0.330298776012820     
  0.472192078923288      -0.555461574656708       0.890705184453671     
 -0.229187428625258       0.388387099044311      -0.352003282956249     
  0.598105479944836       0.266575734803730       0.204394355077400     
 -3.790835122156883E-002  0.665819338462006      -0.518514183656360     
 -0.810682273841920      -6.382325627054185E-002 -0.596641904153891     
  9.637808946904773E-002  0.405335906637183      -9.314612817852404E-002
  0.389440679860806       0.283136789380001      -1.719700470773049E-002
 -0.254658130171823      -9.009519654516296E-003  0.314186663693608     
 -6.288906488732662E-002  8.020922223060994E-002   1.20083634785762     
  0.609588885207575       0.116426829721032      -0.433131333197493     
 -9.687931136154410E-002 -0.798860112643679      -8.388424264193770E-002
  0.683581227561854       0.254234159476947       -1.15626101186790     
   1.45529337948410       0.126681668255318        1.27642363949313     
 -0.502432305226722      -0.172266587078182       0.693054935822181     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.70676099911890       -7.93297623068583        17.4391055914969     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.76824951037526       -5.09245347831810        1.98774027123799     
**************************************************
     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
--------------------------------------------------
  2.416762821618982E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92152090430496       8.235052539899523E-002 -6.430666867158005E-002
  3.863506135855303E-002   7.97483509744758       0.124282755397320     
 -1.591730469595583E-002 -1.635166943684316E-002   7.83438445334404     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.04324087579048       0.538761018517857       4.228276295681337E-002
   5.05172781895007       0.973973523318304       0.111955705968329     
   1.21763029764558        4.84450674922679       0.186356998318635     
  0.767189104381333       0.673460124871341        4.04061172295667     
   4.99382941956920        4.99145202386993       0.258287907312104     
   4.67028364958537       0.652564496298870        4.04984302436185     
  0.654001184607863        4.60392394718363        4.28434123584035     
   4.54725151819718        4.49651284364661        4.12244083353612     
   2.74665332972129        2.64489105161841        2.18760461563209     
   6.73780786852203        2.80600829936759        2.22001272897278     
   2.88336791277812        6.68264623843017        2.31049835931729     
   6.86040388479305        6.83125497948037        2.23742419560995     
   2.90681900914451        2.64216704835259        6.16306347132549     
   6.79494556913514        2.68683090449409        6.11961746984277     
   2.91530819362665        6.70249406865398        6.10785208142842     
   6.80261397758091        6.82366967811572        6.12400110246647     
   3.09563893022434        2.30288527055878       0.194594192480149     
   2.43356115637433       0.682235210254809        2.50571542445891     
  0.868754069976499        3.03253355286997        2.00097241947515     
   6.33815609848905        2.99059547608346       0.256634113220806     
   6.86150608251613       0.795383767144784        1.86676103531288     
   4.74096399224806        2.51230824456349        2.58554349044886     
   2.72032532175966        6.97750936058087       0.408345622998998     
   3.13744858826820        4.69918903916084        2.04756088982123     
  0.802142137069043        6.45491439630419        2.46814039723414     
   7.09521224856462        6.28462443655001       9.080288156176623E-002
   6.36093749088403        4.82582095384780        2.36771505858288     
   4.87814877395860        6.97594622832267        2.02053650544631     
   2.34619018667065        2.86551145960844        4.23298581367675     
   2.58968628288875       0.677768150782678        5.93942265174287     
  0.945158867447691        2.96433458400383        6.59635350224911     
   7.11290207866026        2.49986637218640        4.13736574372540     
   6.93696898180441       0.827572625444851        6.41338468790918     
   4.79189891180525        2.36629049079061        5.72748012571291     
   3.15656019300735        6.44887046394281        4.11946912282102     
   2.99891195561409        4.67985080900868        6.48659837087630     
  0.846184068542909        6.63254378900648        6.00295139141290     
   6.56083856607339        7.13676843736028        4.33544875223231     
   6.35842395085474        4.52398476116756        5.53823593622343     
   4.86830208862946        7.05736630160455        6.29110430975351     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.859170232681     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.436897603976961        1.57960811367859       0.659475873295498     
 -0.691084833087242       -1.19869283422577       0.717733674157429     
 -0.985802851090355      -0.763347787833414        1.43529037557999     
 -0.344205432692329      -0.306342488653606       0.674552010854190     
  0.223823265330951       0.144899484208554       0.421385188989936     
  0.190282874046338      -0.703168107579810       8.777216193448881E-003
 -0.494046755738768      -0.271344546452748      -0.658171549389145     
  0.723534372693488      -3.506675664877732E-002 -0.337636036394112     
  0.136198072663805       0.515967910490375       8.078447480520774E-002
  0.269568672909953       0.316553125950030      -0.766003913819837     
  0.112667795355565       9.892859316518514E-002 -0.677109294067735     
  -1.52407745007723      -0.949303037309724      -0.100061730173322     
  -1.39925857339188      -0.120543962533235      -0.339433906576593     
 -8.894418989930897E-002   1.29821839848627      -0.608987850769193     
  0.133880430495957       0.218528920800318       8.226570478896099E-002
 -0.213226380328870      -0.556311134705341      -8.520123786858726E-002
 -1.465227141149138E-002  0.310926968882010       0.847685995485359     
  0.776792996805837      -8.804892829014128E-002 -0.639486868874242     
 -0.525046116999395       4.907820300620486E-002 -0.136216478915019     
  9.709086182637858E-002  0.323397547148783      -0.409095059638508     
  0.912944296457805       0.207203179352239      -3.483954228749320E-002
 -0.405405500613551      -0.121217314166130      -0.309747487310561     
  1.256409508346604E-002 -0.904478760205799      -7.020032902898364E-002
 -0.333373412083376       0.108394996329881      -0.720320208885772     
  0.762602966498986      -0.156003674103458       0.411587952017626     
 -0.188466656888573       0.332702180237264       0.409200658105225     
  0.643420194005248      -0.620077419741629       0.741621350363354     
 -0.183701525344807       0.457503912125470      -0.320447937570636     
  0.684523569344671       0.467128393999313       0.169559361400555     
 -0.317867901030415       0.531858768293873      -0.735620064780249     
 -0.944599389301707      -0.348848304226678      -0.719401982545865     
  0.315263387419602       1.849673018915611E-002 -0.107769437711548     
  0.750343987277217       0.318781461223532       0.303129474700584     
 -0.456003336691488       0.284062200285050       0.378410773285071     
 -0.292435528826913       2.837258286167897E-002  0.608442773030576     
  0.851731861787863       1.299219163781380E-002 -0.623763994471196     
  0.403559854289608      -0.639094432045715      -0.313331650397681     
  0.733644578362752       0.210795429000472       -1.36626521328466     
   1.31625229185058       0.404748537168648        1.31386134812143     
 -0.205419431108635      -0.472072086534784       0.823828255970380     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.48018012288546       -1.74976755881495        16.7898861611233     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.95470039816266       -3.75471732402911        1.38487905185160     
**************************************************
     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
--------------------------------------------------
  2.416762821618982E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92886728722291       8.350779508830386E-002 -6.188078337665039E-002
  3.862795768031099E-002   7.97094794378458       0.118420622047172     
 -1.591487415822945E-002 -1.634917257256732E-002   7.83318815991660     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.05070531805763       0.536693859694926       2.454477563598981E-002
   5.05409969087234       0.971965024988361       0.118376384053449     
   1.21048471061241        4.84146280002332       0.176363065817172     
  0.780825824984116       0.671321440622821        4.04288241688604     
   5.00762001942716        4.98448605067156       0.248039709526837     
   4.67326491088550       0.655350134924827        4.04375695359756     
  0.665897030159490        4.60212715839550        4.26403731818147     
   4.55834101178514        4.51830363038660        4.12913405627066     
   2.76271375861355        2.65072881236812        2.19537508188563     
   6.73612333550720        2.79865595112881        2.21689709996738     
   2.87998542741409        6.70403858947272        2.31200618276723     
   6.85290535682880        6.82088992014432        2.23122279206687     
   2.90316828187270        2.63617058039724        6.15831544242777     
   6.78211561639400        2.68131854284331        6.14279225386014     
   2.92795406740240        6.70293156959691        6.10604581815784     
   6.82074464202357        6.83409773302701        6.13495296713805     
   3.13768706771382        2.30789425071962       0.191941809571057     
   2.46030993402357       0.700518640868796        2.47674785660621     
  0.851723990087796        3.02806021785510        2.02105006638822     
   6.31037182433570        2.96543078877164       0.239018681166429     
   6.84712003860160       0.752626438715231        1.84655480897269     
   4.74852877993122        2.52559486200008        2.57172850337002     
   2.70455259172833        7.01022344582379       0.373557973500898     
   3.12745296490712        4.73362995382285        2.04162071793909     
  0.806784463177503        6.47603738673600        2.43976832141865     
   7.08290546259604        6.23622012632851       8.070397879363618E-002
   6.35090867250279        4.83750956151782        2.40098890972225     
   4.86544762532122        6.95680135116536        2.01536287167555     
   2.34386363225750        2.83600401455928        4.25649139135780     
   2.59696272200799       0.685548123987906        5.95000831150430     
  0.941123928008432        2.98244459069240        6.61059819194097     
   7.12885982826266        2.53602468942809        4.13659381336733     
   6.91974739949422       0.819860085615345        6.36301883796252     
   4.79515568694244        2.33728174313506        5.71417934739662     
   3.16358766870891        6.49056608638906        4.16788157828637     
   2.99530915750097        4.71021133170999        6.48938291025969     
  0.813981975358521        6.60544194800137        6.03490415203265     
   6.57984665174689        7.12925670494395        4.33265232586362     
   6.37766749038127        4.49914741317838        5.57128118793881     
   4.85657725155948        7.09359495237683        6.27674179268157     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.652444371175     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.652776172106842        1.76380591842326       0.765338687932190     
 -0.861443029424197       -1.41964604625095       0.597651498601088     
 -0.878952034018603      -0.664586814838350        1.51910075906749     
 -0.461468255649492      -0.122593594192612       0.498734136028473     
  1.108460379369181E-002  9.946142811097523E-002  0.483922509699143     
  0.356950624072172      -0.710684138155446       8.683510646281832E-002
 -0.682341084491892      -0.407832776427321      -0.544544087019336     
  0.856611297972096      -0.106933764758707      -0.331813939881273     
 -5.973731455893284E-002  0.613456302588767      -0.127237765342252     
  0.381421509377456       0.336122629624769      -0.555601177940170     
  0.142992365460290      -4.238565847889053E-002 -0.725908090892133     
  -1.40528394370698       -1.04097848201844      -9.293786949175133E-003
  -1.18650148172027      -2.887106668934012E-002 -0.146253452132367     
  6.325889626050184E-002   1.33964233688231       -1.09579605186961     
  1.857055649705082E-002  0.368826941722568       0.397633322928560     
 -0.661505646923063      -0.643792418890446      -0.375516469219728     
 -0.286936807543203       0.503662008438099       0.731701379004148     
  0.566212759809467      -0.240509425138094      -0.368637624131511     
 -0.367960191492875       4.940756144064955E-002 -0.182075698353466     
  0.322708809970550       0.479964197245713      -0.180009071596014     
  0.974048643871273       0.566623503978611       5.014198499106004E-002
 -0.369396812333743      -6.762897169789768E-002 -0.172077692144240     
  0.289037119594368       -1.17051883384205       0.126726010974116     
 -0.318737979351017      -5.610981849722250E-002 -0.463037616541748     
  0.700795684712501      -0.160414745791930       0.512813046496424     
 -0.264006384915939       0.473473579824906       0.537044002893789     
  0.723844756100213      -0.634554885292037       0.547083654309762     
 -0.164087020419801       0.494379460691001      -0.276141748133420     
  0.683501366713168       0.625478380320987      -1.215945204422582E-002
 -0.568489438010660       0.220549802650853      -0.871980548266201     
 -0.926707982942236      -0.561273078518268      -0.739818410869490     
  0.396067174649347      -0.274437580304390      -9.130829293767859E-002
  0.997416440462938       0.390920210100060       0.565371656224215     
 -0.463806223414565       0.574206498379723       0.380698048758961     
 -0.441052953532156      -8.107115549204777E-002 -5.993499309763354E-002
  0.956015990071915      -6.267744008054937E-002 -0.721562720318600     
  0.835412686384280      -0.463299066227283      -0.500791766358991     
  0.696410162707756       0.138728522630333       -1.26606783878110     
  0.947319116320049       0.607856363610996        1.15805318731270     
  0.116849939618889      -0.704918054293713       0.852667454603007     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.95090240338800        4.20925541673545        14.0913554337185     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.45434625601976       -2.47372957701983       0.744061959129276     
**************************************************
     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
--------------------------------------------------
  2.416762821618982E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87188561808933      -0.105493383259634      -2.102137191851123E-002
  3.825677883919499E-002   7.88784855617979       0.101589801745638     
 -1.623912209983559E-002 -1.668226886397108E-002   7.99278069663286     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.921023717597169       0.948065442451929       0.178333381379331     
   4.90774991612743       0.852265456248427       3.740392977233797E-002
   1.09994346953664        4.91665570837781       0.120724124041130     
  0.775416868483355       0.607562415957842        4.18199984577156     
   4.91298837051691        4.74618678975334       7.231614455521357E-002
   4.73873612625161       0.641693441534904        4.09766942540572     
  0.899427543572825        4.70687819500513        4.19818483474153     
   4.78293118780547        4.64892988376692        4.02004645228071     
   2.75242061823597        2.74547149770163        2.22013593588390     
   6.68853249572113        2.68267476513123        2.17909412278601     
   2.87535884162105        6.79595247796777        2.18873314119330     
   6.81381855272034        6.69558225706446        2.25067192550753     
   2.78327677100560        2.74739803442018        6.11875595635498     
   6.67960216688917        2.61736262470515        6.11260309728486     
   2.84848702740288        6.69550089703333        6.15345593960592     
   6.79405455465696        6.44728794819334        6.14732593610961     
   3.07418141029986        2.36662697005890       0.253009847219392     
   2.70213214938098       0.716372420226602        2.37861090582691     
  0.849025013586146        2.96019933063100        1.95175244547371     
   6.22082164923811        3.03248353381965        7.98248265476250     
   7.01637811685168       0.782776418211469        1.61002648195118     
   4.67182875967616        2.48821579506323        2.48300223134203     
   2.45003001298216        7.04895276566833       0.331603251606908     
   2.92019700089018        4.76357868170353        1.74650940055775     
  0.904095042503427        6.72995799173360        2.53854522386736     
   6.94820327504856        6.05211234714060        7.99325725044146     
   6.61290157469158        4.59975329885677        2.53910369569906     
   4.84805601437886        6.81651113146916        1.90346795376142     
   2.54418982609885        3.13883265521889        4.00193288846681     
   2.59366584551338       0.842246175043104        5.74885923133154     
  0.873687605524188        3.02974414707310        6.38884202428674     
   6.84650268475753        2.06793211743633        4.32448963877850     
   7.02019303705151       0.611286120870538        6.59189163695994     
   4.70940437545021        2.41924290152936        5.71871155117298     
   3.13531692899156        6.38756153144332        3.99794882689728     
   3.07653855425703        4.64064756546467        6.32551687715502     
  0.942636059447498        6.62280005733142        5.82237408676576     
   6.62283561233573        6.98146279164805        4.23675597593205     
   6.74228145546186        4.75113775974293        5.59570981669135     
   4.94179003184750        6.66074986364792        6.39784589576940     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.000900061532     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.523608790572513       0.500056308979467      -0.207639867229654     
 -1.037454722547510E-002 -0.418364989368158       0.468492650514986     
 -6.556280915138803E-002 -0.853077225343019       0.491463853912773     
  0.162309586566346       0.645010694352806      -0.222246072852897     
  -1.36073784606361        1.13987393022220       0.692465677239548     
 -0.424176483730308       0.380676997101199      -5.126490466158561E-002
 -0.525347365420313       0.372582528294357      -0.685023078531130     
 -0.473861946827040      -0.459547040409415       0.301003755966091     
  0.499493099676883      -6.143268093182106E-002  -1.80861123363691     
  0.625253175884234      -0.220952209700367      -0.140083907896150     
 -0.289282237831298       -1.29376786628626      -0.681159962408227     
 -2.125042570566224E-002 -0.470535222130736      -0.815266206658288     
  0.373271593171198      -0.389461250978978      -0.122716548566659     
  0.333331756461688      -6.536636239109000E-002 -8.215690921840942E-002
  0.820810034200398       0.223885528123073       1.258924652430488E-002
  0.675885266610775        2.59861950422854       0.110316299786042     
 -0.117789950909384       0.303968959217043      -0.423909604371362     
 -0.172499195071541        1.04622521365692       0.853083249541232     
 -0.498810679020202       0.181610730990764      -0.368673224643681     
   1.09004959388812       -1.34848758755844       0.111834305922637     
  -1.30440487427546      -0.122335717737141       0.734439507939099     
   1.07079032085860       0.370335869012312      -1.435505241060373E-002
  0.538643992482774      -0.625956439077829      -0.856575600808078     
  0.378466739499295       0.168294054427211       0.123615398466775     
 -0.262234336159304      -0.806311661365222      -9.851578770391781E-002
  0.605082108932958       8.376135319300359E-003  0.264909151600450     
  0.124011827036878       0.215793628806877      -4.657620938081804E-002
  2.602226485502764E-002  0.246373086760453      -0.143713336839083     
  0.286011609665659      -0.188179242751641        1.08840056746878     
  0.377271119555283      -0.319864719198570       0.160054951103131     
 -0.172467272043427       0.105538256692919       0.227148785054491     
  0.534716224763107       0.696264075823325       -1.23600095781134     
 -0.628662630842025      -0.443818732064671      -0.244324416479697     
  1.514666280468988E-002  0.478810514051594       0.685942640035898     
  0.266910435480037      -0.115429873156648       0.844113148545235     
 -0.201009537896399       0.354608798882107       0.403811006440019     
 -0.706654605062407       -1.02203716166248       0.427619197673668     
 -0.359787409723751       0.101040826138532       0.401693533005291     
 -0.516790425305296       -1.59858267241740      -0.111908769936337     
  -1.26121517504030       0.631168304722107       5.300032404891773E-005
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.9259966540554        9.49423083834909       -2.32940821347029     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.26286179779484       -6.27868304127815        1.47630050129908     
**************************************************
     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
--------------------------------------------------
  2.416762821618982E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86804041173239      -0.111038614818876      -3.237632006093669E-002
  3.831786756114132E-002   7.90065522351912       0.102261667604823     
 -1.623748586731532E-002 -1.668058798055545E-002   7.99197535458093     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.918169948487859       0.939174056292746       0.171698487132149     
   4.90299189994756       0.848168153023759       4.024313175114901E-002
   1.10963183444170        4.93149686439319       0.133285865991610     
  0.778060290768824       0.621296197782427        4.17956146666352     
   4.91724092669102        4.74849251038328       5.961521238016817E-002
   4.73219335254550       0.642640136712762        4.07400457029677     
  0.905754553601050        4.72820427652652        4.18760075779050     
   4.77016609464114        4.65743252288376        4.01783039653407     
   2.76172184239131        2.74264414824973        2.18863499387426     
   6.66757518912708        2.67939337850967        2.14839638642683     
   2.87779107290735        6.79950382645885        2.18844992980465     
   6.81056458895883        6.72068214972886        2.24631903384050     
   2.78758785492478        2.75112573614237        6.10885418736307     
   6.69007510501184        2.62549887020994        6.10083473782471     
   2.84062719717108        6.70190104781237        6.15527689877351     
   6.78260379919090        6.45841796114488        6.14400775077222     
   3.08030090317418        2.36476931670866       0.218693076770446     
   2.73034710697614       0.689761151206865        2.37865429468357     
  0.828945255915847        2.95432525386341        1.94155469272077     
   6.15840968864377        3.02327228243765        7.95436721298638     
   7.00797982250134       0.859094904852186        1.60455962083870     
   4.69220306469202        2.49569651725725        2.46208375289562     
   2.45792568214288        7.06338779369882       0.343283115139423     
   2.94787216951827        4.75138128404828        1.73180387026115     
  0.921032137128950        6.73877633984810        2.52163524424535     
   6.93630560942587        6.02851261520783        7.99300059651635     
   6.55848973640421        4.62241643761875        2.56409928578006     
   4.86063827747718        6.82218034593413        1.91497415995669     
   2.50156422922365        3.11213977582085        3.98906343980247     
   2.57411173926591       0.862910018332824        5.75977982301949     
  0.882857079266320        3.04847243767217        6.38990967050216     
   6.86358030040810        2.05545857796906        4.29288993379422     
   7.06970600704923       0.595920449066042        6.57567247248369     
   4.72272464840194        2.37737351236243        5.70601547424668     
   3.15005932973241        6.39627600501869        4.00540657452394     
   3.03588903459595        4.65462782009533        6.29848765395163     
  0.946249377567998        6.63795375283577        5.81728514690948     
   6.61561627313183        7.00030703101586        4.25502392855823     
   6.74773026463243        4.75702542748522        5.59216076846926     
   4.90304196957876        6.72240237235940        6.43027200526925     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.899375515553     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.656935116467334       0.624102859708884      -0.185530202688333     
 -5.505808403339404E-002 -0.431697392774237       0.260790726687930     
 -0.109015046241793      -0.926038497850900       0.332369958568777     
  0.156180981247588       0.695036148727769      -0.161924773758616     
  -1.60374465359621        1.41055068862345       0.750827402597650     
 -0.321340243067193       0.339381580472121       9.653057608491861E-002
 -0.625228661042708       0.226573369744108      -0.541219790257839     
 -0.375969440804829      -0.535449145322704       0.267006835051637     
  0.259626932532175      -2.748618165174114E-002  -1.43085076214426     
  0.815578073360467       0.406297734469431       0.222081563933100     
 -6.937860412634811E-002  -1.37476142174402      -0.644799751913486     
 -2.785637656448864E-002 -0.552748437526169      -0.689209126314874     
  0.260083038644542      -0.417476912718726      -0.142547786384858     
  0.269886648972935      -0.243313161605698      -0.388423110678149     
  0.836525355200925       0.395806117513973      -2.776102918676122E-002
  0.667264160463225        2.60072156187950       0.126432176092302     
 -0.188392071211193       0.330364362194812      -0.227530854942657     
 -0.172851568660350        1.40156944498912       0.772555813172484     
 -0.304834854068934       0.395433919376921      -0.488413493646123     
   1.43415395701937       -1.48600976095763       0.165002251465652     
  -1.29295886183035      -0.965088339908377       0.579727943454523     
  0.755364912203072       0.289176813016741       5.256876883532973E-003
  0.516350109125299      -0.709076095251951      -0.990343725312691     
  0.244395382269917       0.295280134945307       0.216915455136229     
 -0.475571446547088      -0.770616506984160      -5.349989824903671E-002
  0.678533454446182       0.208132896948769       0.228856909013678     
  0.483312980532834      -0.165284702087276      -0.342094427113682     
 -0.146951609208713       0.343228121528627      -0.184200566597444     
  0.519698549794933      -0.200893453772255       0.929041167839607     
  0.348484392651813      -0.581200194613016       0.132958981118989     
 -0.352092719331038       7.820977282090763E-002  0.293907074431531     
  0.406106304882231       0.851008170086242      -0.912433018295240     
 -0.839825399882416      -0.460745105413713      -0.227780192762972     
 -8.875976685679907E-002  0.709792575821512       0.666094520511348     
  0.119888466512728      -8.968712081196968E-002  0.726250353276821     
  7.605521547712106E-002  0.323812899533701       0.449327375104819     
 -0.586262800245716       -1.04595169590399       0.476348113975713     
 -0.324403502746746       6.044850350971105E-002  0.171460248488362     
 -0.644224419090601       -1.46977938621500      -0.100057026864847     
 -0.908734867909456       0.424070305246741      -0.111175706697421     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.8834357081470        11.8067230189896       -3.06510950844520     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.51184187110858       -5.63082271194726        3.33865598406564     
**************************************************
     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
--------------------------------------------------
  2.508704042939067E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86455534563604      -0.117288986733031      -4.302932376456198E-002
  3.838854941062177E-002   7.91507269634870       0.102073480878287     
 -1.623877395491806E-002 -1.668191121857294E-002   7.99260934215855     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.916560427417270       0.931714590756153       0.164831622235495     
   4.89784626145264       0.843224189815227       4.464258900705082E-002
   1.11937601613783        4.94524064222464       0.146388799055441     
  0.779675169124785       0.636338420571126        4.17778926879523     
   4.91917883238747        4.75297404369007       4.790111470431939E-002
   4.72538160895777       0.643516486739948        4.05099022713527     
  0.911050577024038        4.75016418934737        4.17689718232503     
   4.75667199385195        4.66658859782654        4.01669949302794     
   2.77229377292470        2.73935920001046        2.15164063337855     
   6.65176217514522        2.67885916544823        2.11998187248855     
   2.87922513336353        6.79729103008081        2.18605388791680     
   6.80699244043746        6.74303971626451        2.23943415956829     
   2.79304632341580        2.75173518226204        6.09819496786908     
   6.70221609390073        2.63230149358852        6.08830559843354     
   2.83614895163373        6.71053257219377        6.15804118299794     
   6.77394394135288        6.48213603603183        6.14502690863030     
   3.08334746721378        2.37155192954408       0.180977319294250     
   2.75089721039553       0.682905798248876        2.38857982959157     
  0.807797029245825        2.95170703731368        1.92198655414440     
   6.11662331791214        2.99154966152346        7.92954456211621     
   6.97740867161688       0.920514959094286        1.60543195382165     
   4.72029477170276        2.51096498120065        2.43804268016727     
   2.48079115115564        7.06606627016330       0.343282378798747     
   2.97868186368721        4.74317188474279        1.72121876322154     
  0.930700175287673        6.73521487742942        2.50139494404744     
   6.93458798438164        6.01094974846866        7.99872649857426     
   6.51028910564442        4.63802315392512        2.58476792665221     
   4.87120253466933        6.83216952633554        1.92264339122450     
   2.46521413392998        3.08325180821083        3.99084417777303     
   2.55823895182052       0.869795000449325        5.77535846640288     
  0.886298355899740        3.07061929231085        6.39537499139966     
   6.88607324692295        2.05306430739998        4.25101170199929     
   7.10639995035672       0.576527203814767        6.55783354332879     
   4.73321617897421        2.34523646786878        5.70637356260175     
   3.16800117661612        6.40418539914899        4.02014615174262     
   2.99528807892698        4.67287725548302        6.27996346699140     
  0.938153717319838        6.63732948213118        5.81916639749506     
   6.60154531200862        7.01768724417554        4.27921606805103     
   6.74274997718491        4.73785076579858        5.58843075690543     
   4.84737414987115        6.79567780036419        6.46328104796330     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.952837993973     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.716182388220583       0.672878559556298      -8.070240885604534E-002
 -0.147841901868618      -0.419331013754898       8.197588152791255E-002
 -0.163888947435482       -1.01666287476273       0.141948001082858     
  0.183589936722968       0.667501569806234      -8.818301054741304E-002
  -1.53756158149617        1.37031394772257       0.731190281117635     
 -0.233526769406576       0.374370494555661       0.248990051638441     
 -0.749005967251015       1.089721465410188E-002 -0.330755334508017     
 -0.244391959971259      -0.657218665396364       0.278436949538215     
  6.508904381716263E-002  1.768754752425825E-002 -0.852402510736922     
  0.948619733955357        1.08704101498310       0.557120663166375     
  0.173682350607520       -1.15799049641966      -0.517953464494756     
 -5.792319919704621E-002 -0.688348288752536      -0.547595859346460     
  9.589090169788013E-002 -0.371348727418062      -0.150556258465513     
  0.204117703205633      -0.308893779150575      -0.615349904183624     
  0.688001054533420       0.503018651961722      -7.136777282903874E-002
  0.603406192186712        1.97110310369552       1.224730335080013E-002
 -0.269122619630890       0.331232167733708      -5.628219718715113E-002
 -0.224861538233565        1.31113173988725       0.571478027409645     
 -9.597401027036269E-002  0.541286722186574      -0.573455407201333     
   1.49687955048826       -1.22649917703345       0.256775759400481     
  -1.00563415646375       -1.84678426107960       0.272356106293212     
  0.317034143381897       0.165394098263188       4.214859494710986E-002
  0.352765497290230      -0.596573589272986      -0.963124303074929     
  0.130900088245469       0.371326238137014       0.303503615328570     
 -0.564454053947898      -0.638543542580465       1.154437711527139E-002
  0.591517462038334       0.400225765979969       0.138768853795180     
  0.813434852560440      -0.352915840722959      -0.629624439662745     
 -0.317917957904048       0.390266702444414      -0.196580065875241     
  0.680335827931963      -0.190405403859024       0.610319494381384     
  0.236976432572857      -0.703932834345735       9.371482516571444E-002
 -0.413156756831701      -6.953870979760804E-002  0.333392605690962     
  0.259333302624254       0.913452692298857      -0.561072946489803     
 -0.939356677100667      -0.462830106454338      -0.224047612840828     
 -0.144269717373124       0.804229308987337       0.535567323878073     
 -8.831531885971207E-002  1.853044516578278E-002  0.484763188436164     
  0.344550653742218       0.245378046328298       0.495127865458414     
 -0.269516453082438      -0.912179148899450       0.476723188374713     
 -0.266218034868367       3.037182170428893E-002 -8.149736437264016E-002
 -0.744802723257324      -0.778842174638483       5.713128931361811E-002
 -0.430086510203758       0.160915466460590      -0.170771055709200     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.7679059275497        7.81322889376754       -7.68613538435549     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.910416767209711       -5.44771224412800        5.21092388886750     
**************************************************
     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
--------------------------------------------------
  2.508704042939067E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86124681201470      -0.125045512820032      -5.188544596087045E-002
  3.845833693954473E-002   7.92951128388965       0.102378618738363     
 -1.623812953159177E-002 -1.668124920967222E-002   7.99229216156927     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.915960773837290       0.924986532986705       0.158964013755983     
   4.89240259313385       0.836743960132269       4.990278646475511E-002
   1.12827900771811        4.95802293660047       0.161233035153265     
  0.780983867191175       0.652394129098046        4.17676871475995     
   4.91819570337047        4.75878660206727       3.950693998779087E-002
   4.71715777403094       0.644697748460401        4.02929723733999     
  0.915388605796389        4.77199537993679        4.16683137372652     
   4.74305129222283        4.67384207908106        4.01752073216790     
   2.78372589953454        2.73650946975248        2.11297539697244     
   6.64126525413211        2.68296855934747        2.09687890045539     
   2.88045457542978        6.78841066353511        2.18117353215576     
   6.80325068485699        6.75964415445755        2.23228469362010     
   2.80118844384551        2.75079865539572        6.08783158840133     
   6.71591292333805        2.63637840027303        6.07381037736750     
   2.83349795891455        6.72139203753559        6.16129586708316     
   6.76789184253304        6.51298579429579        6.15001271662105     
   3.08218438924842        2.38205629570487       0.143415323103545     
   2.76659763324067       0.696699722568298        2.40785519040208     
  0.782863168563551        2.95808577942357        1.89483273338204     
   6.09905486057770        2.94153730257887        7.90625615483689     
   6.93140059164783       0.953900511393568        1.60980613175402     
   4.74755037364804        2.53058847244817        2.41230573977334     
   2.51233798579567        7.05795939682852       0.329865781512767     
   3.01507393988317        4.74003498226085        1.71514545493108     
  0.931670058247375        6.72257519984185        2.48335999328815     
   6.94286133062149        5.99952576905087        8.00876870983556     
   6.47183125641365        4.64107348317703        2.59940380935794     
   4.87962362041761        6.84645445150264        1.92831455511980     
   2.43869959486998        3.05311467517870        4.00090642832610     
   2.54216301052806       0.863391519398559        5.78916748773819     
  0.884917690451746        3.09076894883357        6.40332287730355     
   6.91090899237224        2.05857577061343        4.20254510473483     
   7.12567792419220       0.549360149258471        6.53897707793744     
   4.74077685128399        2.32293821384127        5.71429747097399     
   3.18440957429341        6.41517407417072        4.04112512287939     
   2.95978198288371        4.69581024287911        6.26961292152496     
  0.924669133937611        6.62361093652441        5.82575134108770     
   6.58117903097887        7.03694366982268        4.30431148579995     
   6.72674697105201        4.69718505590037        5.58571327135026     
   4.78592574012945        6.86775415906883        6.49225523290409     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.053430007625     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.678723238202649       0.683263610284850      -1.210056811116574E-002
 -0.236081182570102      -0.404875378560113      -7.914098246388857E-002
 -0.251139720663046       -1.09505139845068      -0.114085883281872     
  0.235841752129113       0.572011107760549      -1.945145543459272E-002
  -1.20447901878644        1.08069150217756       0.628115222242729     
 -0.158411807870898       0.427790355593643       0.402243114143241     
 -0.883896226402729      -0.230714832022668      -4.638650247898170E-002
 -7.783227443631734E-002 -0.761488555620184       0.332695908422209     
 -7.084478447963959E-002  3.513163811753424E-002 -0.276745797588748     
   1.04370418674968        1.53048806133266       0.763334605455235     
  0.399745379827096      -0.662474538772679      -0.313051772989309     
 -0.105866481226529      -0.798104950659544      -0.432598728787759     
 -0.122824608448394      -0.332122875013195      -0.158000445241460     
  0.143030654792075      -0.313201807590419      -0.734454785610934     
  0.423058432438427       0.566377511167396      -0.115633779297702     
  0.542964163227170        1.13129485790762      -0.117042604413159     
 -0.337370944425112       0.343409562541912       7.002245830120464E-002
 -0.341130630971683       0.846594518718025       0.233478133142152     
  0.163304151828911       0.594432690872559      -0.611358821095478     
   1.35714870032591      -0.630952628663068       0.399922147149082     
 -0.587807510152901       -2.50896702103872      -3.612399033082077E-003
 -0.137832122945719       5.205469595352374E-002  8.467857404185215E-002
  0.110841318735976      -0.377862689661398      -0.712077501333458     
 -5.169416290242624E-004  0.379781451971727       0.385011815305645     
 -0.515106401445144      -0.474330483537053       4.622509291750521E-002
  0.378361077384810       0.545558464483992       6.602376699086840E-002
   1.07331894929389      -0.336760862651775      -0.864404757946471     
 -0.459498186284544       0.367653344101016      -0.187684758766122     
  0.754656268205053      -9.073265133347283E-002  0.331460537631826     
  0.124959609010790      -0.641317769528212       7.834969977886046E-002
 -0.360757120942681      -0.270320851122472       0.331674807946223     
  9.845936831518474E-002  0.939293598636381      -0.224835559000453     
 -0.924815771998373      -0.278970146787648      -0.181801797917466     
 -0.196499825395948       0.809832706224584       0.333027413810464     
 -0.287556688509636       0.130869778263285       0.131777162773373     
  0.588141794566784       6.167834485334180E-002  0.526855076854152     
  0.200412311163594      -0.700777697724143       0.404288254363042     
 -0.189363907855575      -4.522226503526833E-002 -0.343692905986977     
 -0.816507757063714      -5.689145500996707E-002  0.176887075402157     
 -4.534123348214156E-002 -0.106224030988584      -0.176357253777287     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.6194728791002       -1.09560475955116       -15.1601459719978     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.250111661768659       -4.98663781715040        6.30901999024176     
**************************************************
     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
--------------------------------------------------
  2.508704042939067E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96136864832885      -3.006578913521062E-003  0.122235128603894     
  3.913380458000169E-002   7.95124417156307      -0.179334096409172     
 -1.605235858687468E-002 -1.649040879252581E-002   7.90085702065920     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.812529394187226        1.33940040115470        7.72383303663403     
   4.90315994426771        1.41218125137534       5.269084230544793E-002
  0.633753997462682        5.29943345338341        7.71966180855642     
  0.556650864714980        1.07502499464648        3.85702204204720     
   4.80398429871145        5.50202061648200        7.67428117015429     
   4.34162090789386        1.16082237013049        4.01037615320505     
  0.642292840647619        5.14129789999688        3.83355235418481     
   4.45446428047617        5.04648354380813        3.75167066899872     
   2.61504792817990        3.16054685133214        1.82509046782488     
   6.71530029827407        3.29363511241909        1.96906030503767     
   2.69024040436125        7.27012010519425        1.63890118211870     
   6.59207574087010        7.21990553782237        1.83887568970978     
   2.65979069662014        3.32981567690072        5.88558555898112     
   6.62708367051676        3.25671844241190        5.85986288499041     
   2.60798778103726        7.23996460814929        5.73980055282395     
   6.61967285180035        7.28768978532714        5.64342629742350     
   2.81260677818247        2.67115175367643        7.78409898890933     
   2.20260184960310        1.25248968733099        2.04237053859573     
  0.718108810268779        3.58619768938033        1.38550859553590     
   6.32296679365964        3.60852368431094        7.75363480969366     
   7.09346657888612        1.32283597145065        1.69155354254807     
   4.39163738567447        2.82900715552327        2.32656958409827     
   2.38344816953479        7.45914795860993        7.72777857367674     
   3.05124567949454        5.32487840901535        1.52849921735478     
  0.608802578452714        6.95431729253706        2.03051471502407     
   6.64902339862696        6.78844564149662        7.79237121975207     
   6.24744074031194        5.20713638739598        2.29430488479460     
   4.75215368614142        7.57865710741672        1.42053414876482     
   2.49335938775164        3.50154541497395        3.95051105519935     
   2.44795446990532        1.19520280757642        5.37732738031856     
  0.690244266098034        3.51513943650840        6.00408918131966     
   7.14031175810598        3.01230103633879        4.07646742846599     
   6.91910450548025        1.33272987557651        6.23974475251881     
   4.57245770978599        3.27831996490690        5.59233174494654     
   2.98065017209857        7.06308608393499        3.55381248773686     
   2.72504801605303        5.35023008882770        5.95037925999128     
  0.643703451872878        7.15294070335752        5.37235835146908     
   6.31883345470453        7.62487806412852        3.65809012397474     
   6.33153198688504        5.16994266659540        5.45477726266737     
   4.56627967320407        7.53789399813607        5.95696880064169     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.078506227575     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.348961012061577       0.363088326477677       0.351412250079614     
 -6.373443691345390E-002  2.623874683877900E-002 -0.343578132659820     
  0.432338878661075       0.250791965790711      -9.332873895159183E-002
 -9.339609169668701E-002 -4.164403220951636E-003 -0.563844275293529     
  -1.21625584755192      -0.690998889752374      -0.289861908945754     
  0.319848351303871      -0.157990185065483      -0.403766841290813     
 -0.324466181772633      -4.865692897090099E-002 -2.385589989743139E-002
 -4.457306777699623E-002  0.509230937620748       0.407592559805490     
 -0.264386551334548       0.704080867717997       0.179345395327040     
 -0.153412684444336      -0.423886529292343       5.862902710721046E-002
 -0.146723885871828      -0.503706923025750        1.53004658480233     
  0.794520684347880       0.237178150176670       0.340251453572964     
 -0.254373773089453      -0.341872337039256      -0.404594984147933     
  7.241292676044507E-002  0.661705996213595       0.182260105520724     
  0.504164419403209       0.437407666506485      -0.676772992597368     
 -0.625791124798204      -0.363322210298828       0.261913444668606     
  0.613172676571359       0.670064117907976      -0.261874739062929     
  0.167667071658277      -0.351437983992544       0.557514753896467     
  0.253153599341947       0.263145266014720       0.649223828572480     
 -8.969684109021624E-002 -0.255377993319080       0.589687250333016     
 -0.917643657292616       6.462270150553941E-002 -0.363331349750206     
   1.67392694931485       0.258795649128587      -0.895247613573989     
 -0.475258657508135      -0.213626911459550      -0.651176968968787     
 -0.338895932136183      -0.639461547258051      -0.327385003117071     
 -0.183140578957823      -0.611314242322539      -0.206504215931113     
   1.50935518304393       0.465287482073217       0.272312208297932     
  0.755739373537271      -0.142231944282689      -0.746572089680132     
 -0.808857262687704       0.289258323971403       6.595031403163407E-002
 -0.920516788112159       0.379728409582587       -1.34373615843474     
 -0.484841380490188       0.142316906889185        1.00995423750136     
  4.094676987484783E-002  0.188683626653050       0.808119176441100     
 -0.451978039709333       0.139283060468926       -1.43946280425259     
 -0.756923066024077       0.291674426005606       8.372685567627028E-002
  0.384152081908443       -1.10464141807154       0.218212625857341     
 -6.124635340781626E-002 -0.243872412924123       0.215165758849705     
  6.660891643660465E-002 -0.162088876485581       0.444590015895819     
  0.104033420233178      -0.664607672858899       0.152497485770290     
  0.224870770801030       0.178040136128504       0.316166955479334     
  0.736575278828805       0.425817272367402       7.931612039253712E-002
  0.387086061909863      -7.304733985719254E-002  0.277987106683595     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.914875243538484       -17.4525103598447       -6.13253339387542     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.76845887032216        12.0463705338078       -16.0327163178815     
**************************************************
     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
--------------------------------------------------
  2.508704042939067E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96071982033647       8.780425398409559E-003  0.106493942909101     
  3.908094262657213E-002   7.94628603071266      -0.165144250903823     
 -1.605558841068963E-002 -1.649372675447264E-002   7.90244671702774     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.814715712586685        1.32426717502132        7.73810850108992     
   4.88951557679499        1.42855478932205       4.884706267394714E-002
  0.635678450660125        5.31045771118098        7.72203000437210     
  0.559953060787429        1.07444213931174        3.85112883819634     
   4.78279371215667        5.49800339688754        7.68544707390772     
   4.34230306647315        1.16758221859464        4.00986149070937     
  0.653680248122419        5.13051309097995        3.84188933888772     
   4.45430630677844        5.05931557494417        3.76123944838813     
   2.61019835810538        3.16570346052423        1.84035480046423     
   6.72484804301416        3.31973160472274        1.93629350104498     
   2.68546791181278        7.27334035116602        1.65400503593879     
   6.57023245777545        7.23126450917342        1.83797759434286     
   2.66473512081144        3.32664088997891        5.88213079814718     
   6.63170839013914        3.26119079848657        5.85719056026523     
   2.59843199401180        7.26093960777196        5.73732045023090     
   6.62245330992305        7.28024169251412        5.67813714813974     
   2.84098056265700        2.71918085099196        7.76397673010922     
   2.26584745717938        1.22891332178742        1.99129480224783     
  0.732330237996707        3.59103555052702        1.41365478832847     
   6.34988494712913        3.63544151940215        7.71722222700384     
   7.10114651887402        1.34853286383980        1.68950842525551     
   4.35193825963509        2.83899446306003        2.34963782937915     
   2.36428654464403        7.47086924342393        7.72521644060702     
   3.04253459632216        5.33467914692299        1.55256888627667     
  0.627269123439293        6.93559451146659        2.06583430078866     
   6.65085142735922        6.79672308411758        7.78163262169085     
   6.26248745533102        5.21316316998724        2.27804063442328     
   4.74666187951142        7.58411053817615        1.44494320406040     
   2.47859413371456        3.50937021330306        3.92489852366401     
   2.40802840209679        1.19649969096002        5.37705744315768     
  0.673815582454318        3.52255549876641        5.96574735469409     
   7.09562191871482        3.01551472515961        4.04321264771942     
   6.89703032313707        1.34869867297355        6.20115092357895     
   4.57217952432876        3.26884851528430        5.56607151306408     
   2.99301473659302        7.05754671353518        3.54100687012235     
   2.72799204853750        5.36249603901420        5.95686306463085     
  0.620212174449603        7.15560245983669        5.37776133016659     
   6.32249900092807        7.63167782696667        3.70112917858192     
   6.35315804323881        5.21457424223517        5.46149016815311     
   4.56705218048972        7.49219342620275        5.96361236346096     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.136514792059     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.344001819864105       0.663832921126658       0.257725760672119     
 -8.180838474139118E-002 -2.834169166498063E-002 -0.270518769542740     
  0.461950932672912       6.262475177861167E-002 -4.224147799894297E-002
 -0.373550795864822       9.054829708714106E-002 -0.671884186639398     
  -1.10704984671003      -0.592179665336766      -0.314344907486221     
  0.464099118231637      -0.166061731427324      -0.408538549546407     
 -0.489894093695762      -3.362568801690954E-002 -8.765644931644581E-002
  0.140467342656035       0.422434522541352       0.308411662196228     
 -0.373367011061072       0.825534755074323       5.035375422666721E-002
 -0.139192166770417      -0.499138006318878       0.356531342570054     
 -0.162020950435342      -0.702240813199406        1.24384714899600     
   1.14244769467008       0.149002420179484       0.706843486036605     
 -0.455446939053618      -0.195571540814758      -0.573757803116315     
  0.126608746951180       0.821518033753065      -0.444696914940141     
  0.504931847047562      -1.857846577140575E-002 -0.571529544060932     
 -0.746223322479721      -0.286028359346189      -7.955472271540049E-003
  0.403626070628730       0.487291803969358      -6.004333123366141E-002
 -0.201998675786697      -0.127391630823083       0.771107093627793     
  0.201358940028368       0.251304426437612       0.430404760835679     
 -0.228651457805736      -0.316681718020047       0.980277294100890     
 -0.896523801526729       2.153919987958141E-002 -0.543099099202414     
   2.13215241816909       0.249151435589075       -1.03721333558222     
 -0.383811616002885      -0.368693734753686      -0.399457186216403     
 -0.224077895396474      -0.609589419356175      -0.501247096862955     
 -0.303629864934179      -0.386052360800585      -0.383772987587871     
   1.37258395269342       0.523875422059852       0.328642672944346     
  0.531537011060581      -0.150464004661084      -0.726902576386754     
 -0.825557468569261       0.330489578355537      -0.135622782943616     
 -0.879473554266859       0.299199888742094       -1.02717684938533     
 -0.154653654690185       0.202918813248915       0.943670926255788     
  0.193106680586021       0.163941137896061       0.987904092785914     
 -0.376379922416084       0.161587621904662       -1.23007123259856     
 -0.642809119857558       7.851061609483084E-002  0.379282515727642     
  0.463730273667752       -1.00068343458619       0.304651212316912     
 -0.105379817110217      -8.386112549186626E-002  0.480869594458426     
 -4.269606856283617E-003 -0.180248962973053       0.392457357949373     
  0.176999652559386      -0.623077820176395       0.219746726861969     
  0.196131544289198       0.186640145075970      -5.339959666377749E-002
  0.560868512205598       0.125464321516199       3.413012309604294E-002
  0.445775649382869       0.231537578141676       0.324223039750886     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.02530247581049       -15.1932172730052       -9.47717509611087     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.40037248242406        10.5284776626289       -14.1424626129057     
**************************************************
     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
--------------------------------------------------
  2.508704042939067E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95993201877525       2.162771684580475E-002  8.942137227339793E-002
  3.902815570660875E-002   7.94148988894676      -0.150600767928610     
 -1.605836158763359E-002 -1.649657560818927E-002   7.90381165504603     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.815930906958054        1.30944408569541        7.75277628263314     
   4.87615761428338        1.44631184657431       4.295346552924664E-002
  0.637793734659106        5.32243172331854        7.72355769664440     
  0.563262211241841        1.07277502725015        3.84401565049769     
   4.76029451895087        5.49379615389844        7.69528169871552     
   4.34256524134489        1.17441443150711        4.00736489043727     
  0.664938465160321        5.11920669875806        3.85040915222671     
   4.45480129109849        5.07421595941961        3.77114237494053     
   2.60086357427032        3.17317368499306        1.85500692334494     
   6.73386647878927        3.34483111918258        1.90458962204033     
   2.67987442538646        7.27317627343513        1.67590548244164     
   6.55312048647943        7.24397120295591        1.83919819414518     
   2.66706225960230        3.32306473347305        5.87543366651579     
   6.63632299935357        3.27139108586364        5.85090344700885     
   2.59113796401166        7.28226261627995        5.73143378379862     
   6.62203064912440        7.27183222651677        5.71090969246840     
   2.87650229694911        2.77628898892422        7.74105844201741     
   2.32712436225366        1.20436767036664        1.95403702998365     
  0.754504670541190        3.60149537775722        1.44846547639127     
   6.37467483681353        3.66199506289337        7.69242902927982     
   7.09379979518328        1.38097193778000        1.67769420010660     
   4.34388275060511        2.85540294643797        2.35714890143168     
   2.33929179467081        7.47568792527590        7.71642548270059     
   3.03357765972372        5.34071366153445        1.56630302707539     
  0.638632652602444        6.90873275095514        2.09484097780556     
   6.67427819076841        6.81300527954013        7.77316050497355     
   6.28736081771901        5.21486686786317        2.24885583433706     
   4.72959833712721        7.59445724374341        1.46690139308037     
   2.44780398151684        3.52016854993143        3.89192536055150     
   2.36478422483439        1.20107276639200        5.38960571481775     
  0.661273637309502        3.53221785288059        5.94223660508753     
   7.05009495916203        3.02107823598012        3.99117976481883     
   6.86761994676407        1.36381686519069        6.16734223931739     
   4.57783946359657        3.24680303140332        5.54443301884659     
   3.00219924987204        7.04639798832971        3.53426431142570     
   2.72783332360838        5.37229981502513        5.96841353315483     
  0.602028112418987        7.15030524856036        5.38582817429381     
   6.33025773335630        7.64237214402290        3.74698167191739     
   6.38133012662247        5.26601709469071        5.46733383317185     
   4.57425988845750        7.45135975994273        5.97611775924766     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.258944944682     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.402674415618150       0.887495276283917       0.100874742973561     
 -5.322882845563984E-002 -7.773868035217017E-002 -0.229714718120733     
  0.494176182699769      -5.522848006177093E-002 -1.635278583755424E-002
 -0.729545540551939       0.133230967203404      -0.650144755780492     
 -0.882100514142670      -0.406930212803149      -0.320305746468146     
  0.653253566161207      -0.130165994106535      -0.423889787993717     
 -0.727482116450376       6.970567946405194E-002 -0.123046469212920     
  0.383451091960953       0.261064690288917       0.183653029530035     
 -9.538256608166742E-002  0.853964652153823      -7.275050096605516E-002
 -0.155529769258353      -0.583202842092389       0.575998038567567     
 -0.155427234609993      -0.963516327237073       0.724915679414204     
   1.32920539407619       6.529972086646531E-002  0.865889535067394     
 -0.572906798180434      -6.791628848690771E-002 -0.680893568589449     
  0.159622172807287       0.824247226195326      -0.971953097102056     
  0.478911797119200      -0.507513821850566      -0.390094667521264     
 -0.763065326139492      -0.118597162701691      -0.258161617289187     
  0.162800300059366       0.283215514795130       0.263584469397903     
 -0.520748356440405       0.239843577316864       0.888254305038913     
 -2.365963719729698E-002  0.174381419419607       0.198687375851545     
 -0.319980111807192      -0.340734474242575        1.22514365891887     
 -0.774528744025563      -3.535282799653507E-002 -0.654114402909178     
   2.15055575265876       0.241865478507372       -1.03866204326142     
 -0.276390885772414      -0.496350565691032      -1.796201958593701E-002
 -8.678049347289150E-002 -0.540292318942640      -0.584862956087332     
 -0.308940887932499      -6.212619318154330E-002 -0.493447420931407     
   1.02953622866245       0.532278907082717       0.353157877611941     
  0.226230970587660      -9.110686725537438E-002 -0.585848293229946     
 -0.680064535133610       0.252993248954763      -0.272567096410374     
 -0.619386746271022       0.150947524822640      -0.683225958511323     
  0.158000855013440       0.283685199917071       0.765988148873718     
  0.256601480468385       7.084470233403459E-002   1.03052146136417     
 -0.247767203826636       0.208738449861827      -0.826709082677745     
 -0.469415390850080      -5.590113407931912E-002  0.605513026165765     
  0.435739197526125      -0.788371152780530       0.302371038711335     
 -0.132686199370423       7.216237777945014E-002  0.779417270729872     
  6.852182686622379E-003 -0.172676532283924       0.269841717284507     
  0.313054016525507      -0.524017525932875       0.248918816027347     
  0.107673121238811       0.194621313841504      -0.355560467745318     
  0.326206724959057      -0.261648482264587      -3.992262393942510E-002
  0.329236370360311       0.469202288020936       0.333312572060396     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.03405235275603       -11.9145303099114       -14.5230778642870     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.03066187699533        9.75863841498896       -11.7415302849833     
**************************************************
     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
--------------------------------------------------
  2.586932496934974E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04104327273241       4.554591121764799E-002  1.615190647561392E-002
  3.861931776825885E-002   7.89542453599017      -5.947377368726232E-002
 -1.601624172445707E-002 -1.645330634119889E-002   7.88308055707578     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.669721539610348        1.75208575102741        7.65079034071934     
   4.80652658542939        2.00003664593344        7.86773573464127     
  0.923760703158095        5.78651773429746        7.64187650045207     
  0.847147552903647        1.93701947887433        3.59869423063863     
   4.78357589756006        5.89999197656810        7.70567314264141     
   4.82391721401248        2.15327348031370        3.87885539651079     
  0.585295626624344        5.99366258810323        3.64556863260908     
   4.74669142509597        6.01055371915886        3.68395072540738     
   2.67068978925035        3.98023402905523        1.66199066751654     
   6.70169626133094        4.02772658401568        1.72131719557847     
   2.76875729271393        7.89405735568866        1.73462249605919     
   6.77113484426628       0.100106672669273        1.84728851541416     
   2.67129867568166        3.93532095319243        5.64852482804596     
   6.79564178713689        3.92149950092630        5.62206072011107     
   2.76158002243609       3.358354724851219E-002   5.67680309043052     
   6.74140278037014       2.742091732405013E-002   5.73789118998816     
   2.93197897365333        3.63837027568238        7.59113517716483     
   2.72380409737474        1.95135987138798        2.05926493602314     
  0.660263342882239        3.85195659048216        1.35976801673439     
   6.36881299977332        4.20914649449248        7.72105274428100     
   6.73198148420744        1.98074908464665        1.33693539806009     
   4.70569737368260        4.29335723431160        1.95463790239943     
   2.46700817968825       0.206715174388255        7.66737435364560     
   2.53928433771578        6.00558478758075        1.60733805217342     
  0.793900565328444       5.847472623551395E-002   2.24480094061222     
   7.20144990077798        7.57638384388922        7.65153718007942     
   6.91717955360993        6.03502766273232        2.01956259206640     
   4.74360406439627        7.74344102934346        1.28491725585948     
   2.32442613368747        4.29931089918894        3.76557331357929     
   2.67909536384864        2.06660680088147        5.29327368443452     
  0.672166753252711        3.84184581645904        6.07549388022161     
   6.86396798806411        3.73175579954815        3.66713910486829     
   6.70974872320979        1.97705403139651        6.00110998248001     
   4.57746538624015        4.16169574316109        5.25640445310137     
   3.15880938288757        7.56944479679894        3.68884181691797     
   2.71914550380499        5.76112900405900        6.28993463382534     
  0.679109161810159       2.214384024491884E-002   5.22175389457468     
   6.30014637681612       0.249247312409535        3.76427761499904     
   6.80346038310194        5.91656439414168        5.38860403309242     
   4.66103043753302       0.103242920820978        6.03512549369500     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.919589598685     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.780032121087418E-003   1.11500382490975      -0.437623095654585     
 -0.740821130167283      -0.502677618036941       -1.19656334666041     
  -1.49243774684981      -7.284166867545586E-002  0.242415414742182     
 -0.102745670011796       0.923626166116942        1.01573348542538     
 -0.380542030945628       0.296443054774517      -0.702518501914605     
 -0.704818077975797      -0.326421426516276       8.391299031428995E-002
  0.636838359322227      -0.296462911907123       0.292892551050594     
  0.841093171304523      -0.461227004955782       3.252294262309927E-002
 -0.113533732417108       9.119833771994225E-002  0.895499807957788     
  0.733256750279066       0.310117961228819      -8.755325644743754E-002
  0.336581369972594      -0.231027096687535      -8.923685040414724E-003
 -0.236188550568457       -1.39907277192499      -0.768205819225549     
 -0.183453166851648       0.430872645431995       0.445168649831875     
 -0.267422844055815       0.856668103437698        1.15941964160880     
 -0.248546742579209      -0.264710637864163       0.325481606054893     
 -0.230387320857269      -0.538520336301101       7.810695625744479E-002
  0.599723556150495      -0.630724746996264       0.560644410753105     
  0.878555469262743       0.338587258025653      -8.282081458251780E-002
  0.211864912004466      -0.236716553075315       0.367266402682488     
 -4.930036260508842E-002 -0.304094888380141      -0.711343268545411     
 -0.194603788627754       4.080739052501098E-002  0.898979143642279     
 -0.104941575849490       -1.02469872964650      -5.549259559647866E-002
 -0.729872848077206       0.373609286616667       0.364758306740002     
  0.256223554848060      -0.721928956163102      -0.683757538594130     
 -0.465693607484949       0.414878753005208      -0.779033612227292     
  7.620107345401096E-002  0.565944849379726      -1.648399796863922E-002
 -0.442065937888384      -0.189336119702340       4.026817272325901E-002
  9.115441101952396E-002  0.819548743161125       0.588783918930425     
 -0.185244939861212      -0.216534091374818      -0.191381641281957     
  0.286191794057435       0.123043734370370      -0.304097564516955     
  0.575887202960010      -0.110170490604017      -0.359155241330694     
  0.433218601268942      -0.678742976738808      -0.255855745454979     
 -0.445103483739251       0.215851566081382       4.543816439397919E-002
  0.627678639095008      -0.958997976956644       0.359799867076197     
 -0.620664850413493       0.867448772165020       3.084739855231292E-002
  0.312611456468486       0.507425965405109       -1.40374041985016     
  0.647925211895193       0.204378453819716       0.509975827101610     
  6.713683924319264E-002  0.540604915466349      -0.316500704649007     
 -0.203126650135579       0.187913586338572      -0.109265345572232     
  0.556615087930879      -0.100928184019718       0.141893133154452     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.2063065229900       -16.4551588639496       -10.1003059838731     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.2541756337684        8.11643855710646        2.95400746363429     
**************************************************
     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
--------------------------------------------------
  2.586932496934974E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03978346736811       4.341575127445172E-002  2.978511999941853E-003
  3.860072675801578E-002   7.89455571083255      -5.237301721267640E-002
 -1.601467684220391E-002 -1.645169875512253E-002   7.88231033313222     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.660295796329591        1.74582308799961        7.63534216220368     
   4.79731242563623        2.00481080500940        7.85894237647733     
  0.925091963686151        5.77724812930415        7.65386716434968     
  0.848751421493043        1.93996541971200        3.59518571637168     
   4.79503488506688        5.90481806791484        7.70883394604880     
   4.82303493744697        2.15639711136185        3.87037375354413     
  0.593411331642751        6.00413823651613        3.65348520895992     
   4.74727002223759        6.01136419180355        3.67752984600429     
   2.69678587988259        4.00289736609855        1.64883890056193     
   6.70309432826999        4.02055885233668        1.70203681298251     
   2.78013679813973        7.90113863168328        1.72465179434915     
   6.78865337086057       8.373795416079940E-002   1.84114993216130     
   2.68674729337071        3.91624846881662        5.65970744226477     
   6.81193787765555        3.91296853891161        5.61854771516464     
   2.74735404477500       3.715567118818353E-002   5.65988580804823     
   6.71455350876658       2.566056685486512E-002   5.72046550942283     
   2.92301481176121        3.63288749172061        7.54581730465636     
   2.70782178680705        1.95823892950177        2.03690855316960     
  0.686377120462321        3.85599227220610        1.37804612936643     
   6.33453973184738        4.22205802532459        7.72603338111591     
   6.76114768629563        1.97033161020750        1.36973208448322     
   4.72072250640894        4.30747676171660        1.97191541553607     
   2.46448867235105       0.206553945030523        7.65036081930851     
   2.55049250281451        5.99989236583971        1.59366496292497     
  0.793608270897166       9.518316512532657E-002   2.20113060709327     
   7.20566135968916        7.58015583451658        7.66402205918576     
   6.93214340262790        6.05964336584956        2.02270925409854     
   4.77055784434398        7.75717831032660        1.26304485931714     
   2.27247938840289        4.26769718283908        3.78611064504480     
   2.67935948656003        2.05017994330094        5.28935663228614     
  0.731460487594915        3.83532922987504        6.09858499805283     
   6.86689970478233        3.74745674057772        3.66401029084696     
   6.71210029173868        2.00087016476414        5.99922531393432     
   4.54789545719993        4.15291563099589        5.26062386306032     
   3.20098262009070        7.59052298713924        3.70219955806095     
   2.69866782664071        5.75670311312294        6.32222586063805     
  0.705430813123271       3.208579478154384E-002   5.21286726547872     
   6.30128337151170       0.238708565576786        3.75175097202799     
   6.78427615892651        5.96766582563517        5.33914895058163     
   4.69979881176298       0.101620198255957        6.02623442764631     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.796629861186     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.168899449124323        1.09653285928245      -0.216588988899384     
 -0.590029960458472      -0.627342428341047       -1.11042125249355     
  -1.53504826098116      -3.813009445387269E-002  0.253911180162447     
 -0.121191433773154        1.17373565835897       0.856662887927496     
 -0.641146763787642       0.534916364390317      -0.849629575521641     
 -0.686249917298810      -0.342172856733833       7.741016574197432E-002
  0.608412997101229      -0.393630526780917       0.255825936626017     
   1.01421218915878      -0.515906333155116       0.191763316904001     
 -0.424476590246931      -0.254557902717714       0.971221140303951     
  0.968941881277034       0.310524711914471       0.405989305679641     
  0.252719688093449      -0.109323534681440      -5.029172773889674E-002
 -0.308918624537860       -1.02868642382267      -0.859757136615830     
 -0.636885313909462       0.685976176441246       0.270587397107315     
 -0.175055736035254        1.13569427417991       0.948725384190457     
  8.099551385890409E-002 -0.318061282624442       0.548835192857370     
  4.939360699051972E-002 -0.347774420465966       0.122244633557031     
  0.932382486459256      -0.824646412039945        1.13172861231796     
   1.13274738444825       0.386918393001437      -9.662429331069312E-002
 -1.496142693968856E-002 -0.162705741188953       0.207359867541516     
  0.257790369787699      -0.518167407590052      -0.891845440225921     
 -0.464198002112435       9.482973505173994E-002  0.624371807098351     
 -0.275020818369854       -1.11850835664573      -0.191914863800950     
 -0.600313313306092       0.403098508745207       0.289080636040787     
  0.351660044321165      -0.522693664692838      -0.461705975573435     
 -0.391124422160880       5.664560664191835E-002 -0.559696743161401     
  4.043886785119269E-002  0.530620885527508      -0.248202854028546     
 -0.458134767901625      -0.406470793441220      -2.117604758123729E-002
  1.874036450873384E-002  0.832909109077427       0.684822261304995     
  3.230805721291809E-002 -7.105473968104288E-002 -0.201752754904352     
  0.438414515413203       0.208314478000971      -0.304927917008658     
  1.195684834686964E-002 -9.456988138945499E-002 -0.371294446911269     
  0.392400849379747      -0.683649887834322      -0.275731646446285     
 -0.460725985929764      -0.367474333828939       4.302579888321722E-002
  0.741473927668465      -0.864377941240489       0.195650436409755     
 -0.861088409244051       0.888467980014248      -0.162334210728727     
  0.627734411288676       0.541750638712341       -1.72730500105881     
  0.352504779283366       0.161222530989895       0.543759925114905     
  9.548018983879697E-002  0.714303255897692      -0.379205171960230     
 -0.121911390346770      -0.128146670002702       0.158247049908038     
  0.140673180335665      -4.129298730659557E-002  0.193116829511680     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.6002422834283       -12.8781384535321       -7.76007383529856     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.9477077206566        6.79009028242728        3.88546463379627     
**************************************************
     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
--------------------------------------------------
  2.586932496934974E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03827376704614       4.171280403159112E-002 -1.036103478246483E-002
  3.857938247708575E-002   7.89307429969307      -4.538790292311434E-002
 -1.601357352101107E-002 -1.645056532558068E-002   7.88176728626820     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.651493154893097        1.74152012240849        7.61991813264973     
   4.78701425856952        2.00843664705542        7.84832394853630     
  0.922395703593861        5.76853238470290        7.66775096598575     
  0.850673177561528        1.94507606238561        3.59217012527719     
   4.80573880564123        5.90960343210054        7.70985843534383     
   4.82024106573892        2.15802690058611        3.86176226776142     
  0.602701069929498        6.01419670702714        3.66130465149930     
   4.74914517170666        6.01138670867970        3.67131257036684     
   2.72267841667452        4.02317564376996        1.64136128718494     
   6.70925524871533        4.01311011928981        1.68405626532768     
   2.75388239356707       1.446447927429339E-002   1.75963460181922     
   6.80511701322558       6.365533221610246E-002   1.83198165280770     
   2.70004496663292        3.90019988207048        5.67148878684404     
   6.82756052358991        3.90820442860209        5.62091398770080     
   2.73310952405400       3.938319782745447E-002   5.64507404854781     
   6.68688290669775       2.299366532309757E-002   5.70341297947174     
   2.92683363282327        3.61286207455386        7.51456351038310     
   2.70558401753482        1.97051573131061        2.01330865599017     
  0.711581865926804        3.85700351170513        1.39907305672193     
   6.30370961856216        4.23028833628123        7.71578390804327     
   6.78758013375267        1.96122941536085        1.40606469515623     
   4.73438688381471        4.30592546743919        1.98750496257470     
   2.44927469572653       0.212144126643181        7.63490559611601     
   2.56704507396473        5.98786100982380        1.57323497704486     
  0.789765614429641       0.135161710196518        2.15045396811979     
   7.20900214226441        7.59016028423352        7.67093116137717     
   6.94040891066373        6.07745232001245        2.02711821167449     
   4.79613508774392        7.78268466400390        1.25117107391636     
   2.22390380607597        4.23361967504264        3.80894836280871     
   2.68595400556521        2.03465256193749        5.28233227196611     
  0.792966913034503        3.82717412188191        6.11424335668466     
   6.87522570619035        3.75342037729523        3.65342686751692     
   6.70840976306699        2.02228917534119        5.99572362509985     
   4.52834701221283        4.12907061386343        5.26752873164384     
   3.22734037055142        7.62261620430667        3.71453570135394     
   2.68702117916070        5.76212898472047        6.33030733105176     
  0.737952222316291       4.247628343350950E-002   5.21700784966219     
   6.30494833979526       0.239373942260832        3.73584676597352     
   6.76072802658133        6.01194830083480        5.29338560362457     
   4.73829321056290       0.100023582851108        6.02432538955709     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.681595125076     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.265554042278856        1.04285206767482       3.059482484316868E-002
 -0.423239193197429      -0.692405248748790       -1.00682661090585     
  -1.40984078394137       2.700882680470224E-002  0.170486449871864     
 -0.132335196693369        1.36327636480844       0.672261841666864     
 -0.874013010381061       0.763485764184432      -0.914546347616144     
 -0.629079759420969      -0.356937412595265       8.689056966536183E-004
  0.592390633553593      -0.497152877205242       0.252803675514628     
   1.05204634429879      -0.492491052778669       0.322245953006443     
 -0.660124429121086      -0.664937842146891        1.02747878950994     
   1.08191381263937       0.202764931644124       0.767167081096438     
  0.148841190851316       9.365165231100687E-002 -6.875005892817301E-002
 -0.398942575527366      -0.383402376429578      -0.945078767549270     
 -0.956729006363095       0.784285614176653       9.417936513696948E-003
 -0.126665559791898        1.29602956985839       0.639013466680976     
  0.313413899667693      -0.340717234108824       0.767705900929104     
  0.379666687498367      -3.945795147251815E-002  0.151352711871474     
   1.14824645414501      -0.813953644876099        1.54843502984611     
   1.28047285239640       0.391790554909866      -6.884052169392911E-002
 -0.196196217429201      -2.706718800474933E-002  1.754639806156988E-002
  0.562011543701500      -0.648772345932521      -0.882782356109888     
 -0.656103614251485       0.144891167427068       0.337166972085424     
 -0.379637271970106       -1.08024554833080      -0.280562571447944     
 -0.387980721779224       0.337588724841366       0.201942385087644     
  0.415812368126681      -0.264041775559149      -0.249587071403025     
 -0.320658782026262      -0.343952713221912      -0.304255699974240     
  1.591583700782506E-002  0.367499492253600      -0.361740523311485     
 -0.441037848361491      -0.668979956755932      -7.762362682198325E-002
 -3.080142636446927E-002  0.664625974524233       0.705910574916884     
  0.215035950813059       0.145597037208583      -0.268553584552606     
  0.545721102631997       0.308565216807673      -0.270032455005392     
 -0.695457558874347      -4.231806850851030E-002 -0.311543208997903     
  0.375589842478526      -0.596199828070568      -0.153186382062636     
 -0.429667308076506      -0.820830003863902       4.285458679324629E-002
  0.942267583356583      -0.630165567823807       5.293081423203765E-003
 -0.891205567201954       0.689423052723586      -0.346475078878052     
  0.796021587774095       0.481529165221311       -1.77530918765349     
  2.430414179976548E-003  6.431680490251943E-002  0.469939051607556     
  0.140543753346840       0.745048644394237      -0.431671951105710     
 -6.660301789189242E-004 -0.494229685342120       0.349397375358526     
 -0.288706436650720      -3.728095553318100E-002  0.233136304294737     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.5909969684769       -7.82241512697036       -4.82571012549489     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.1788643112574        5.57274293530528        5.02459211302424     
**************************************************
     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
--------------------------------------------------
  2.586932496934974E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03629297481202       3.867751477542564E-002 -2.196184982837734E-002
  3.855473921930973E-002   7.89039569731852      -3.965859905084604E-002
 -1.601449057318979E-002 -1.645150740304407E-002   7.88221865284512     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.643627072367533        1.73825593550704        7.60573367260454     
   4.77750877870363        2.01048548800585        7.83812910269680     
  0.917191838419453        5.75903816535689        7.68231519349418     
  0.851552197961598        1.95198480762245        3.59058542263022     
   4.81545987239017        5.91288393569141        7.70991334764986     
   4.81662373687042        2.15772244742680        3.85334845835057     
  0.612544801873939        6.02285682255973        3.66737713998884     
   4.75277014747203        6.01106293887418        3.66609301282786     
   2.74556806000111        4.03703882551704        1.63960190182779     
   6.71791477881824        4.00433658793453        1.67087058433452     
   2.76571036126297       2.275161862983724E-002   1.74212974143540     
   6.81961918825922       4.250547389784794E-002   1.81976820798372     
   2.70961842152332        3.88823919232118        5.68461405460302     
   6.84321867842191        3.90760268700920        5.62750871489728     
   2.72064745072531       3.868680263962489E-002   5.63472921701895     
   6.69966191894653        7.90909977912398        5.64956164191611     
   2.94698213118291        3.57907117980333        7.50082296122242     
   2.72088563804601        1.98735315550225        1.99131640032105     
  0.729328385331335        3.85529001698619        1.41955671422239     
   6.28017519679703        4.22621451801343        7.69317455206180     
   6.80615657395174        1.95110169472524        1.44760841884607     
   4.74039216823486        4.29024858401568        2.00129332211066     
   2.42802325652600       0.224399998386740        7.61964747923700     
   2.59131499507217        5.97309740108160        1.55133942646368     
  0.781446922450222       0.172841496423684        2.09710077182918     
   7.21095934530679        7.60207103690034        7.66882295842840     
   6.94515061572569        6.08594029620431        2.03117770337382     
   4.81940318998152        7.81595265119141        1.24664526340514     
   2.17715456380372        4.20081552919335        3.83230101735676     
   2.70149413245866        2.02261104761817        5.27398122228041     
  0.849068510437175        3.81619416404051        6.12602765217111     
   6.88882894823059        3.74594154859455        3.63843038343881     
   6.70059559305470        2.03212372923232        5.99189326162514     
   4.51935189422965        4.09537696021985        5.27809874278162     
   3.23961059848107        7.66033755695665        3.72591300337585     
   2.69267243912805        5.77395658744209        6.31023902654047     
  0.770453072132202       5.031617419903962E-002   5.23398693734518     
   6.30926107594577       0.249440197129692        3.71886480099866     
   6.73291845251681        6.04016335512453        5.25480061698858     
   4.77156078279041       9.807125938227976E-002   6.03139127615552     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.636094545647     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.279753554388533       0.993139978647329       0.257652911188394     
 -0.244946464164047      -0.700922360699093      -0.907994367763941     
  -1.09951370951321       0.111889312377168      -9.989401866245029E-003
 -0.118572356715070        1.44340513432244       0.476306848694030     
  -1.01687867892567       0.903019560777458      -0.922825740315743     
 -0.562250989550651      -0.347778876804957      -0.109661343888556     
  0.585324783101778      -0.595847927867504       0.284450518166209     
  0.955021331265135      -0.437541402470074       0.418529528839700     
 -0.800612624971368       -1.07580952731379        1.04464468327397     
   1.06852526786780       2.916548212589929E-002  0.933221789363698     
  7.444447700883215E-002  0.327192153669403      -4.992350546536466E-002
 -0.517870086946660       0.410574658332694      -0.991527021697166     
 -0.977309050298128       0.736675747952376      -0.271652647739369     
 -0.182899912803274        1.27196270826684       0.307546858857626     
  0.509868960244701      -0.299221805084840       0.957312761833406     
  0.711519883628740       0.300090023305400       0.147215184323576     
   1.14749798225887      -0.556387286161259        1.69941090234093     
   1.26870518495097       0.352587912864121       1.064964590215674E-002
 -0.254066206516553       0.139636412039139      -0.177234771784301     
  0.791961402401738      -0.640023046177586      -0.692544870853960     
 -0.745880504491410       0.193011981487173       4.036762403356904E-002
 -0.366111542004286      -0.937914012381645      -0.315268307051374     
 -0.154794915721698       0.184490318747353       5.765802325355020E-002
  0.392627926043045       6.495388047133115E-004 -0.122700187099486     
 -0.186997529545658      -0.673934857971712      -3.714562248680605E-002
  1.216766020201101E-002  0.105836410588218      -0.390420056450751     
 -0.419909285086980      -0.946933154617732      -0.134625462201493     
 -7.379185732099405E-002  0.346259215049009       0.680674485680762     
  0.365076808218677       0.370023089933809      -0.362670694331019     
  0.557748189789502       0.315035196194096      -0.209731764986265     
  -1.36084478166422       5.422189229294483E-002 -0.147719717684414     
  0.373410054515401      -0.432493146177109       7.976915127914919E-002
 -0.341818018735746       -1.11576447100249       2.022556089927615E-002
   1.11390282474533      -0.344458187733518      -0.202865902728470     
 -0.792382737150618       0.364398380817325      -0.439704728925075     
  0.704103525592335       0.377688098693074       -1.51322981082786     
 -0.379737485793435      -3.625395017699391E-002  0.311691401790777     
  0.201212479956159       0.629526836371136      -0.410416131343021     
  0.152073419522931      -0.739216643031183       0.458850352609274     
 -0.695134610088293      -8.890752452386426E-002  0.245330786358661     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.4521161693768       -4.38693502233729       -4.15451967503503     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.9906088331528        4.55085371948750        6.73810392500642     
**************************************************
     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
--------------------------------------------------
  2.586932496934974E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01957286541453       5.798710621926498E-003 -6.553951519079705E-002
  3.845650600944769E-002   7.88560066326596      -2.631491325833579E-003
 -1.601014177446154E-002 -1.644703993068276E-002   7.88007820496864     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.618416976403102        1.73727779986356        7.55542961264909     
   4.73256417312867        1.99030353356959        7.78429926015857     
  0.885548109712354        5.72939608823683        7.75347098897196     
  0.850830563168863        2.00461024434622        3.58077757103736     
   4.83344395173152        5.93332461488080        7.70392113473200     
   4.79758630190979        2.14148169282136        3.81175056377691     
  0.655930760498922        6.05281210820841        3.70940314276459     
   4.77561658546978        6.00421830531693        3.66785317553141     
   2.79670318767879        4.02602731431090        1.67809590127614     
   6.79135901750175        3.94466602879037        1.66797191115070     
   2.81516332640369       6.950424311322832E-002   1.67091959675594     
   6.87477191599854        7.87831715971573        1.72343440640235     
   2.71561774834365        3.87496848881657        5.73184134840014     
   6.88418718215272        3.93363741571133        5.65979034048387     
   2.70081207986208       1.698217734625576E-002   5.63975536929973     
   6.59157456641129       3.119245639567468E-003   5.62529184978852     
   3.13366233682134        3.45115127740680        7.56307213527892     
   2.93839947789562        2.08596241333448        1.92971030355277     
  0.758644624753358        3.88249897012519        1.45922553560100     
   6.33105857231576        4.15571149829533        7.55727959830369     
   6.77086539171838        1.94486250157138        1.57142855413532     
   4.70549252313197        4.11262803251808        2.02355737608578     
   2.35740741603057       0.262159485784395        7.51928391240001     
   2.73481774999897        5.93752068598864        1.46392602725652     
  0.753863815436357       0.206807688191561        1.91543540358796     
   7.20539729940908        7.62968628699132        7.63075752362896     
   6.90592387348905        5.98211825137624        2.02792699006608     
   4.86524802227597       3.806940494377788E-002   1.33760868841271     
   2.07809962053828        4.15048363088359        3.93716810594526     
   2.82550538611181        1.99791645433682        5.25087442927972     
  0.848913934681517        3.78557462418258        6.17625121515862     
   6.99147916832292        3.64179373184955        3.62089840228689     
   6.62860119627125        1.92893848915511        5.96918576495617     
   4.58293249941422        3.96160475928652        5.31008653559342     
   3.17488475745287        7.81353332338924        3.73511587765956     
   2.76877856733114        5.85465173028996        6.04672895334983     
  0.791315026386743       7.481742180460145E-002   5.33427434091133     
   6.36286137849161       0.327287508689478        3.64085993743499     
   6.67895863856398        5.97058495700091        5.22183445638027     
   4.74032678792462       6.226048354721098E-002   6.08412634191043     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.946040263327     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.201552633364461       0.637697671468448       0.509763826236736     
   1.14096852414986      -0.860309001381394      -0.576379651449921     
 -0.259613000054252       0.709439692877985      -0.642827809796740     
 -7.798208532021345E-003  0.543968395633694       0.158537061200203     
 -0.561128020782930       0.323488242690006      -0.798178343536436     
 -0.140484202385615      -0.354117875866105      -0.609441611668181     
  0.303567104396516      -0.452194179698233       0.479482856909868     
  0.205376488882313      -0.193332778953536       0.375137173793459     
 -0.506124379268441       -1.40790038520608       0.616490326629777     
 -9.994580316164409E-002 -0.403459192163850       0.576976108637558     
 -6.105738635786991E-002  0.506554551425783       0.261597554207158     
 -0.833451589969364        1.44670407038433      -0.404313348098557     
  0.482174396784123       5.071358048397201E-003 -0.766932574582705     
  -1.01076321843967      -0.198110317517943      -0.629804204359725     
  0.765119795859519       9.053529550547321E-002  0.286055289970330     
   1.14935895888532       0.478401957864384       0.120930268277834     
  -1.07720765722565        1.78050552605642      -3.012983662667348E-002
 -0.159268357329697      -0.341658724670966       0.481996682347917     
  0.382208268929350       0.202544958819876      -0.356135484658772     
  0.552495349529981       0.335638942330463       0.811673266882148     
 -0.105546964536854       0.283751232585763      -0.867150005258127     
  0.574041469973992       0.355258622399151       0.126357264377518     
  0.551401996144083      -0.312357307978943       0.438319253129388     
  5.089216011197671E-002  0.215488816515218      -8.180377279509130E-002
  0.362495060596742      -0.694508417416720       0.797825688291162     
 -0.193499852205712      -0.818508638389487       2.552418475783683E-002
 -0.211628567766471      -0.359012022085803      -0.247178026196419     
 -0.408155371912764       -1.05790035503732       0.139118040546741     
  0.530464663196310       0.630828567699312      -0.863838270753491     
 -0.484085002426772       0.502349796126376       0.340930803668379     
 -0.683597036855629       0.381356579593923       0.378564208943880     
  0.334603492103490       0.330699474470619       0.694243589383362     
  0.239213518898974      -5.184862753132010E-002 -0.144945131772510     
  0.371943731758041       0.657400090727926      -0.343724823016706     
 -9.811936252549515E-002  -1.00426826834800      -0.218241405397982     
 -0.190263767299669      -0.379639227166986       0.284742836789373     
 -0.707363029757052      -0.106096748240887      -0.463315553952465     
  0.386307739190345      -0.669168857313556      -1.323093564458193E-002
  0.352772027350753      -9.303957528046219E-002  0.216153185237584     
 -0.777969715046312      -0.670652123343240      -4.820418524324537E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.9684600640297       -15.2266864345986       -12.5207483775165     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.6685796217446      -0.993386791262359        10.6218984499461     
**************************************************
     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
--------------------------------------------------
  2.628050942940182E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01480800413940      -4.859313094513292E-003 -7.431185935981664E-002
  3.843812906063675E-002   7.88555688781457       6.353458981621635E-003
 -1.600683767104663E-002 -1.644364566222634E-002   7.87845194871003     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.612671754164627        1.74038530566534        7.54367435982073     
   4.72317343000377        1.98024157293393        7.76860489515795     
  0.876165873920487        5.72624754221796        7.76860684164042     
  0.849365164777993        2.02138193606071        3.57822090497234     
   4.83420488659485        5.94146080350999        7.69814704164075     
   4.79133036006085        2.13321573259725        3.79885558038449     
  0.669293611439727        6.06106840368469        3.72338687140019     
   4.78191119088912        6.00097073302880        3.66913326725508     
   2.80083673213540        4.00822982272124        1.69483062008096     
   6.81097599417999        3.92541618013862        1.67414605812910     
   2.82846341453226       8.536209793177377E-002   1.65657315025754     
   6.83304783535512      -4.548503685095630E-003   1.69904861449905     
   2.71561245963118        3.87925537802301        5.73845192826375     
   6.88604503096265        3.93843050499190        5.66369157990422     
   2.70491327658107       1.203526661158950E-002   5.64721809986531     
   6.58416743778904       1.661558056074271E-003   5.61084989436514     
   3.16945519344733        3.46144036835750        7.57351680573144     
   3.00238869109286        2.10375622581419        1.93113582577676     
  0.768668206092034        3.89537735015932        1.45271914893771     
   6.37456259207217        4.14439417877034        7.53858311972376     
   6.74360352808894        1.95610344376452        1.57486810029601     
   4.69926240365104        4.06428641256158        2.02714778222081     
   2.35770726203575       0.260338696404955        7.50164443265382     
   2.77661724065507        5.94106345332220        1.44077971171442     
  0.757636632975150       0.186668632074863        1.89072552579583     
   7.19849704338202        7.61260112032129        7.61224281735105     
   6.88529313501818        5.93469485285756        2.02067258363868     
   4.87309378582439       3.115081499566905E-002   1.36256891543626     
   2.08183924518148        4.16239940350619        3.95901243329201     
   2.84974731579562        1.99522291370745        5.25330953443676     
  0.808823281173749        3.78829008644105        6.19803448580783     
   7.03120529060435        3.61749040353149        3.63737533627265     
   6.61373499030475        1.89115739629919        5.95473021276843     
   4.60711211207775        3.94381043427686        5.30421112337394     
   3.14349758638191        7.83074245105453        3.72325837659959     
   2.78920004748767        5.87382051676450        5.97667459210819     
  0.767526342046360       8.179530758642448E-002   5.35101592974375     
   6.38290563124550       0.332670774388754        3.63453395810614     
   6.68108426358444        5.93169263750061        5.22845258380728     
   4.69057119506012       3.345529024229720E-002   6.09682054984258     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.921574908796     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.260896647633194       0.477231169672196       0.441854506576697     
   1.34112198120756      -0.889663238971858      -0.538682331189580     
 -0.181487177253747       0.804461613997572      -0.656721195615228     
  7.341049748971804E-002  0.199578586134247       0.235948229230346     
 -0.444729969430941       9.760684704479751E-002 -0.698079935701853     
  1.667507521007544E-002 -0.361586024754772      -0.615847144984914     
  0.201927566697666      -0.295510658978644       0.456072027739217     
  5.347714482172754E-002 -0.187445185739549       0.290608048681265     
 -0.255840983299200      -0.876395404160241       0.396334071176627     
 -0.428671742062969      -0.257976267619520       0.500262911220081     
 -0.139304250151802       0.264581737752049       0.352273161907027     
 -0.776605657571000       0.984543319066195      -0.136343701120924     
  0.675937599722439      -5.433301432471391E-002 -0.783520337105207     
  -1.23861582426681      -0.439335522576275      -0.777732145963191     
  0.539910787338951       0.131488831033834      -0.123928109675592     
   1.06587608602694       0.151307343103166       8.668889223023940E-002
  -1.42366424322353        2.01147038456577      -0.269422446206586     
 -0.603890993262702      -0.643718575183788       0.463902527167308     
  0.555891239189281       1.775414529599384E-002 -0.224985722394181     
  0.335197834552145       0.420318096671921       0.939830253755658     
  0.127199522965177       0.258670893188506      -0.942794942794208     
  0.779302769078468       0.636712948772229       0.248955932967255     
  0.491973505206825      -0.205184691106545       0.664609605492497     
 -6.208949129175798E-002 -1.731437269510828E-002 -4.636583949951354E-002
  0.319735397747501      -0.469851310437313       0.824140593001446     
 -0.306680909836571      -0.756921366588509       2.421544266720774E-002
 -9.562141762342813E-002 -1.395886108895409E-002 -0.221675558653522     
 -0.420835688033028       -1.02588674087614      -5.664956627776064E-002
  0.442472774328546       0.469775785854877       -1.02093479113641     
 -0.744182146869353       0.547073200345605       0.458787301608564     
 -2.392366727631418E-002  0.372014207280151       0.265829027023421     
  0.247492397357823       0.388327045419069       0.676350221829291     
  0.240133358221645       0.249477762381112      -2.518047577919166E-002
  0.239525080677110       0.753125956542951      -0.243577823044006     
 -3.446532741141647E-003  -1.08134612527285      -4.662447601431665E-002
 -0.332195459032771      -0.526887308841948       0.531120493168583     
 -0.319041724470127      -6.675770136167884E-002 -0.526169597969732     
  0.327844274508404      -0.808746336468123       0.131882044314477     
  0.302901571830814       0.355038913408534       0.125554492076193     
 -0.292863895486411      -0.629287854540247      -0.153063880350202     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.6714032483060       -16.8765019736179       -13.2179448412278     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.7684815956649       -2.30365678716878        10.1601550531681     
**************************************************
     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
--------------------------------------------------
  2.628050942940182E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01025998499351      -1.600375640785632E-002 -8.256060059130652E-002
  3.841356164581943E-002   7.88477060323444       1.660966259003977E-002
 -1.600201759586465E-002 -1.643869405279211E-002   7.87607954189835     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.606141932226131        1.74462842269692        7.53198451413883     
   4.71662718601823        1.96797218069971        7.75275937749201     
  0.865886576288058        5.72338055439203        7.78413756609031     
  0.847843403715140        2.03741127066719        3.57548060239634     
   4.83474080212953        5.94778372101368        7.69165999397051     
   4.78552607118033        2.12346729101192        3.78544966512998     
  0.683387673960532        6.06841935169229        3.73906243285363     
   4.78892739990037        5.99700481962471        3.67172220219721     
   2.80406781601786        3.98555295671928        1.71512227556416     
   6.82951182630877        3.90498117302455        1.68276111364223     
   2.84034260593665       0.101931620236890        1.64469838047327     
   6.82463203670416       1.843137136111937E-003   1.67086751422036     
   2.71872055725518        3.88346640491827        5.74397928855134     
   6.88405962949294        3.94081459200632        5.66382656227961     
   2.71008700501188       7.395293979113751E-003   5.65421019741469     
   6.58089455604582      -2.589028784726520E-004   5.59626471304069     
   3.18938177198485        3.50191002316455        7.57245075192007     
   3.05387387441547        2.11342388904231        1.94329771815905     
  0.785541954714000        3.90681060646762        1.44486436937597     
   6.41970030650704        4.14058619688815        7.53251863374757     
   6.71807144642892        1.97400808587694        1.56346146448477     
   4.70014923758598        4.02384244092750        2.03493164871058     
   2.36928790544998       0.254166791287155        7.49135047524785     
   2.81542859896166        5.94278547024214        1.41581866591109     
  0.761373231982409       0.161411683731253        1.87717009444781     
   7.18817996886241        7.58377672857891        7.59441727986977     
   6.86508965639646        5.88551451113455        2.00986286517719     
   4.87822257711576       1.194228652253394E-002   1.38399538428233     
   2.09496666167849        4.17953536779486        3.97100520440527     
   2.86396020354579        1.99177589818740        5.26518275483433     
  0.772740753813558        3.79441727751666        6.22030081543158     
   7.07380769612361        3.59485940021537        3.66467486167689     
   6.60442614375310        1.86099009648080        5.94076977456312     
   4.63366973469052        3.93657244957094        5.29299729543235     
   3.10935731818962        7.83532606897452        3.70849007097812     
   2.80267714819449        5.89236256781157        5.91337881760305     
  0.740735081660974       8.944996313482162E-002   5.35889676900495     
   6.40447723114279       0.325189708770854        3.63219888733745     
   6.69004789146713        5.89591070645902        5.23582537527092     
   4.63335927938037      -4.312373215616022E-003   6.10815384585392     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.920365127640     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.256600719969504       0.307246905964791       0.350792994633590     
   1.21174980240541      -0.656992009350759      -0.531826589577262     
 -0.123456503348761       0.863653401280890      -0.648397933766383     
  0.176321444500805      -0.113847874740267       0.354400146498805     
 -0.380293300094890      -0.169853478623448      -0.564438196371963     
  0.178507397385323      -0.352750461694536      -0.526432410064314     
  0.123886449431328      -0.148423125872342       0.403459735913826     
 -7.104906679015265E-002 -0.220298575905238       0.191011626316508     
  1.621972310044455E-003 -0.178879926348868       0.166192141437769     
 -0.698618554682038       4.051496052958861E-002  0.422597407408627     
 -0.262970930445182      -8.745300351028694E-002  0.427945705225449     
 -0.575103148121228       0.451761775071808       0.123500722682224     
  0.724302497879727       5.476724610712947E-002 -0.830548777373140     
  -1.40691563961420      -0.598912358663923      -0.772137792661874     
  0.209808911243742       0.134900792818389      -0.510390834995705     
   1.02252658097277      -0.235047314883384       5.824004301712730E-002
  -1.31525490922813        1.77158288149356      -0.223440799649306     
 -0.944109385720525      -0.935403964918006       0.307061160587052     
  0.602863165661935      -0.223447586601355      -5.254379543341799E-002
  0.119568993609939       0.390400762711217       0.884064802343496     
  0.292528840976270       0.103663621536964      -0.937679271541571     
  0.880340727173296       0.815156265859468       0.334670965486085     
  0.315045156245971      -4.246138680218280E-003  0.836010729317533     
 -0.170663043391857      -0.208258822847181       5.498494090464012E-002
  0.201954777622099      -0.224020716020190       0.753092051799694     
 -0.413148767887271      -0.559691444339312      -2.326707223962389E-002
  3.329544965512068E-002  0.247977687379565      -0.141639240822331     
 -0.409095105851837      -0.813080674233838      -0.233337370610910     
  0.356963960210537       0.231755667124658       -1.14820413577562     
 -0.860889987335057       0.417522802215448       0.506770752112354     
  0.465340121993870       0.308987198786503       0.122839634761768     
  0.112457762380853       0.396758999630636       0.520367740170615     
  0.141183041690888       0.479193988359584       0.153331023924312     
  0.219943133211564       0.729959646895768      -0.156549610522183     
  9.839231646310451E-002  -1.05561407351857       0.165090134081996     
 -0.455555060746133      -0.521620737286736       0.679210044567604     
  0.132643605191623      -1.035962566554720E-002 -0.500672328734565     
  0.176067609914623      -0.779866597463895       0.229642490391860     
  0.231706644639782       0.747412206145036       3.008784364037902E-002
  0.331037685661395      -0.419639318955818      -0.260993991097620     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.4348181011467       -15.3087820658480       -12.5828122252880     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1625851243701       -3.15350716914633        9.70892408690758     
**************************************************
     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
--------------------------------------------------
  2.628050942940182E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91712488610440      -0.139195107404547      -0.153550673298774     
  3.816172882601745E-002   7.89910087655923       0.175749735187347     
 -1.601396862850948E-002 -1.645097121475830E-002   7.88196175570958     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.531220371836109        1.89965329157755        7.44503093591715     
   4.63672010063465        1.84232440337140        7.52953124450495     
  0.795707167401838        5.79876934404453        7.95033276757512     
  0.917519064081785        2.13817020407579        3.62525701641392     
   4.76480696547071        5.88209905649019        7.65875295951483     
   4.75161046920713        2.00041789876609        3.69873983792847     
  0.890375212733895        6.21395806945388        3.98338995980878     
   4.83794642583007        5.94832499789010        3.70554659218740     
   2.94393429002479        3.97324403322167        1.80518406945441     
   6.80961664672699        3.93710435298297        1.74367974852363     
   2.72175214298780        7.78448265577243        1.92238462107372     
   6.75327666664444        7.75079862218361        1.76942903716819     
   2.78231644531409        4.06289209891481        5.65680755591779     
   6.70154791661942        3.95747841577051        5.69038496022297     
   2.71657859973959       3.912833262321047E-002   5.60406028643329     
   6.73422350571179      -0.115906737287183        5.49970014267542     
   3.52511088919288        3.86826333509455        7.82141378299566     
   2.90894440113407        1.96580928070326        2.20592345085073     
  0.829453807172206        3.72022078308854        1.51553539983642     
   6.42605670397036        4.40050280390524        7.65897122997639     
   6.66175863195032        1.74711233365249        1.10651357104990     
   4.79737158515160        3.99721466198007        2.26295609871010     
   2.52655996709091       0.387925197134280        7.67200422108659     
   2.68267197829677        5.93356219273392        1.68240771483559     
  0.792608500356776       0.126679967427832        2.05426191405449     
   7.09131829607794        7.46167432957993        7.70415457867958     
   6.98792664520718        5.97794010522665        2.13492746982531     
   4.71923959406998      -5.542306025557802E-002   1.27407096666047     
   2.55922144043093        4.17442661518113        3.76793009846902     
   2.95424336313519        2.07270086950005        5.44517978891813     
  0.686545014131216        3.93995249681292        6.07966082305180     
   7.00567918957230        3.63159271124277        3.61006087723246     
   6.46993158470376        1.98533176941479        5.95366128693230     
   4.74007434482050        4.07840385203796        5.33571717844660     
   3.04477599212364        7.45957291568563        3.80164439037215     
   2.38822484332966        6.00808911409875        6.15922917270639     
  0.620194848881909       0.348142434812727        5.36398344309496     
   6.30515431078286       0.334641979991851        3.54289797865149     
   6.98386663447541        5.79511943650598        5.35337923399402     
   4.73343988220033        7.75727199564913        5.84461703076320     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.804135264923     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.505119992329083      -1.976295500349669E-002   1.43934950770906     
  0.120174226529432      -0.251640045703126       0.458229644272698     
 -0.332428759779199       8.189538605290299E-002 -0.649278804490409     
 -0.210437016799323       0.472196437818508      -0.362728335571118     
 -0.747273822409023       0.925427183754369      -0.104810578148332     
  0.104579420530209       0.513007314560410       0.420345446641870     
 -0.140671114827681       -1.36512103146692      -0.229267828724806     
  0.553887249811964      -0.239862155921637       0.240907280522028     
  -1.05006148340200      -0.901774184985467       0.323419448028889     
 -0.500903524329676      -0.852869795975730      -0.224132336260017     
   1.20049147495196        2.53970124632117       -1.02580010150945     
 -0.231492683847667        2.73778840667793      -0.465578732242438     
 -0.165821391891461      -0.422708954388988        1.08504330456195     
 -0.157655728729033      -0.591647255696070      -0.761607301986254     
  0.168259424452316       0.314091697633435       0.803904206161709     
  -1.86779453877635       0.414666251137797       6.997232750945981E-002
  -1.42223917327540       3.824537673733531E-002 -0.410534114722290     
 -0.134571544601716      -0.179055709998181      -0.460733392953597     
  0.419540968100723       0.503283439854671      -0.401161266714681     
  0.937757348792066      -0.698391238101790       0.519435100106330     
  2.753004283574042E-002  0.653794859783811       0.412370397667632     
  0.646397340569091       0.561749667929552      -0.494282373372537     
 -0.468423605441858      -0.231682880966290       0.414244236222822     
  7.666504418286166E-002 -0.663000291522341      -0.573585052746122     
  2.964864557498046E-002  4.060664098443804E-002  0.322258859721460     
 -9.161941334065903E-002 -0.328315383931644       3.047343956793570E-002
 -0.502102109978789       -1.27567992008961       0.136758416416218     
 -4.906089592881020E-002  -1.21011533554331       0.389737884733584     
 -0.755351403186986       0.678813642802215      -0.457075179667867     
 -0.577189538736954      -0.510185486863998      -9.263939803164514E-002
  0.834510766948527      -0.627384888880888       0.272551866504401     
  0.406379930625368      -0.491111699869721       0.409561976894724     
  3.818442322592199E-002  0.409835058466212      -0.130179583162824     
  0.698624332543886       0.847191967220890       0.184002375709554     
 -0.462334573442885       0.445784402205563      -0.152072695904432     
  0.631303525203434      -0.310744679799451      -0.367563502903029     
   1.59081585891105       5.195271846626594E-002 -0.379773363725589     
  0.933964111520570       -1.09264936704702      -0.652991997408251     
 -0.676222230380860       0.682329529663033      -0.239592459843276     
  0.586884219939034      -0.692544921821340       0.712955628500870     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.0643088678603        15.2889394173467        4.39056239345250     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.07072747543946       -9.47051438067654        18.8743954859985     
**************************************************
     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
--------------------------------------------------
  2.628050942940182E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91120963267667      -0.144731791769520      -0.152497187395028     
  3.815104849706495E-002   7.90184509303941       0.187652244702067     
 -1.602110283706626E-002 -1.645830010756685E-002   7.88547316261257     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.532952884788804        1.91778144892034        7.45224133620462     
   4.62622321962651        1.83702935575979        7.52188496807427     
  0.791310812796078        5.80380720430842        7.95906656914776     
  0.927244179099913        2.14262979744598        3.63003773314241     
   4.75457392468021        5.87787846559418        7.66287609499854     
   4.75394212628484        1.99550406313836        3.70514409895858     
  0.900472216750297        6.21646464559013        3.99668951601205     
   4.84517831870931        5.94790156960554        3.70970488528173     
   2.93497295613243        3.96931828267708        1.78596833040811     
   6.79951741532988        3.93974149334316        1.73919635387557     
   2.70958449748926        7.78362634805814        1.93590605379166     
   6.75039571963377        7.76187135415255        1.79155183668835     
   2.78272007909011        4.06766065573199        5.66642780226709     
   6.71562981471648        3.96081198593335        5.68719994636719     
   2.73053457293160       6.066501909868272E-002   5.62094983722208     
   6.72576654922608      -0.109393018834566        5.49934190638939     
   3.52118590789849        3.85916097350577        7.86662192160901     
   2.91431398833595        1.95587913644755        2.23564944904122     
  0.809077906554616        3.78329433453869        1.49628059835037     
   6.41710002302280        4.41344521940994        7.69971818481643     
   6.64647236125341        1.74716788125923        1.13393522288499     
   4.80754609122941        4.02021991686659        2.21365768371374     
   2.50752469415480       0.363223560447781        7.64770534338845     
   2.63178164647912        5.90352515819578        1.68455272345781     
  0.806327642964636       0.152713886289322        2.08966177208714     
   7.12984102526992        7.46285425799120        7.74390879847082     
   6.98315958768276        5.97108251119624        2.16440360493097     
   4.76894827773705        7.80131799022069        1.46520597766579     
   2.54658052693532        4.22200722961029        3.79544496177125     
   2.98291911521718        2.07097844621709        5.41566727985563     
  0.688161530704600        3.91317765058185        6.07048867143490     
   6.97444955049143        3.61689568827267        3.58925060728632     
   6.48400632943715        1.98696146936383        5.93492883205999     
   4.71743284434466        4.10180561578735        5.38728787216462     
   3.04404248229135        7.47879547568555        3.83815348591152     
   2.38747460844064        6.02501379180490        6.20689763749796     
  0.624054010272535       0.363385378688335        5.34865005044427     
   6.32819956007118       0.341039803889855        3.52243453538267     
   6.99180053695757        5.80097449068923        5.35976411844712     
   4.70447747792660        7.72312158792176        5.85274312328834     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.909469186678     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.382573888857576      -0.238017237840567        1.41260396999127     
  0.310574184361082      -0.228558748174215       0.572415183822547     
 -0.380700332140988       0.199863631215857      -0.648032288957274     
 -0.369649833862233       0.466241395249349      -0.271562469596928     
 -0.726092480121961       0.893081126892313      -2.840692091481231E-002
  0.318279062619057       0.627299889527865       0.197701674946400     
 -9.479597656589239E-002  -1.23868841363356      -0.254616806634602     
  0.447697149004047      -0.246411896725719       0.196266494728472     
 -0.975161762688385      -0.702048277956531       0.944790685865320     
 -0.610154638635618      -0.736680781300063      -0.189276953706165     
   1.31229977326332        2.11386014542079      -0.868476744814682     
 -6.005403587548889E-002   2.27368783030747      -0.421330664541706     
 -0.235603578940800      -0.264769905190483        1.08265074213963     
 -0.523380510508722      -0.595542454366231      -0.646604212678537     
 -0.230660729085581      -9.160824802622440E-002  0.594078420091595     
  -1.51972185392808       0.282579269253092       5.458015188570345E-002
  -1.45666958117706      -0.211317979879800      -0.942070682301844     
 -0.155720579155161       7.024466552740637E-002 -0.701230548836594     
  0.561599491199336      -1.877230329121421E-002 -0.263748737330228     
   1.00346046789399      -0.804216557447230       0.296518605148964     
  1.705996587490436E-002  0.746377182726080       0.146904130162349     
  0.386782471896568       0.456942321350976      -7.950075283608568E-002
 -0.298267144479119       9.373383098221397E-002  0.452835935721588     
  0.308459292436141      -7.668587961552509E-002 -0.392871107003834     
 -0.253373329998372       1.068254297932775E-002  0.174850320960308     
 -0.336640278942778      -8.721482102553925E-002  2.038821490208719E-004
 -0.456174684006850      -0.931359300700075       0.109081355872858     
 -0.164663820896333      -0.986653858533101       0.265505125902443     
 -0.607665937799417       0.442767904316192      -0.784269980106387     
 -0.602601495613920      -0.576242380973074       0.133594681186725     
   1.02703715568153      -0.502085869590041       0.233092566926833     
  0.462132172076671      -0.486782270561891       0.466985266485112     
 -0.235132301034676       0.231852797830544       8.525077857153950E-002
  0.934024609132983       0.782024375289180       4.367891636349144E-002
 -0.395093205213493       0.284091302190658      -0.243882943148806     
  0.664516309565437      -0.348720925258145      -0.561290328163233     
   1.61077572673113       9.442167921470568E-002 -0.221945050276552     
  0.654467753857852       -1.03275750286523      -0.535228648965604     
 -0.715180349243697       0.734059719084597      -0.158688972797765     
  0.987573470726774      -0.415820759143126       0.756010060298299     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.8256152127653        13.3842568023639        8.26068934718937     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.64826139518950       -11.6562046657863        19.2104194440425     
**************************************************
     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
--------------------------------------------------
  2.628050942940182E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90576566251402      -0.151112468792455      -0.152084635297011     
  3.814285301603244E-002   7.90515115042759       0.199680776273566     
 -1.603113633042465E-002 -1.646860740330238E-002   7.89041157691538     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.535748430816056        1.93589183353823        7.46368540863808     
   4.61654849291908        1.83062578942190        7.51690119814379     
  0.786148978997654        5.80917302573458        7.96920511636641     
  0.936506853019691        2.14757308190201        3.63384835137537     
   4.74277560178314        5.87465690327529        7.66899575266528     
   4.75860688643441        1.99084461905728        3.71166314552211     
  0.910135129772042        6.21696308296041        4.00973170328899     
   4.85314033017227        5.94690037361228        3.71496716302867     
   2.92179742722506        3.96393466737834        1.77024698763059     
   6.78752141115625        3.93780815135826        1.73403488115348     
   2.70380157449563        7.79158663364736        1.94536651623221     
   6.70963020660449      -0.122812069732940        1.61261602057188     
   2.78249012241037        4.06995076823693        5.68074892947823     
   6.72660070671862        3.95987661863041        5.68080172919925     
   2.74371894163563       8.032292370857712E-002   5.64097620025769     
   6.70919016814455      -0.103562150772248        5.49947891171808     
   3.49230710907421        3.84993960339451        7.89666153674181     
   2.91652319717082        1.95210825618338        2.25423117918926     
  0.794969989400050        3.84600066975059        1.47558154908115     
   6.42528945188712        4.40903958912456        7.74471932413107     
   6.63232925701967        1.75828036431021        1.16361516719780     
   4.82601234535124        4.04869931236578        2.16072966419338     
   2.48137512679267       0.339105122795068        7.62604853214630     
   2.58986307909665        5.86757256775710        1.68044642731486     
  0.816362928410537       0.179639330543453        2.12844777994478     
   7.16323080368000        7.46498405309469        7.77857769416677     
   6.97036943246871        5.95346787638391        2.19553980132857     
   4.77912072992629        7.74649867478470        1.48616692988563     
   2.52552304473220        4.27670887755454        3.81298951456083     
   3.00306910336713        2.05888622200715        5.38703509477124     
  0.703625233950879        3.88015684900671        6.06505644175875     
   6.95232210513622        3.59250057369887        3.57592406531956     
   6.49485963905170        1.99322937531509        5.91812711609690     
   4.71041742925073        4.13603159723792        5.43991442755349     
   3.04091323907994        7.50327795047656        3.87376694848538     
   2.39610361643998        6.03823682227214        6.24965943852182     
  0.650186669842150       0.380582855082997        5.32915069691960     
   6.36272353669562       0.331840449311238        3.50077985054040     
   6.99121379945999        5.81749099654829        5.36474235997645     
   4.68928741437189        7.68155039328652        5.87203559492417     
==================================================
     Total energy (eV)
--------------------------------------------------
  -333.085479976238     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.290541732774585      -0.424663605126291        1.33413940559580     
  0.443170639438013      -0.115564128240971       0.692625642003032     
 -0.399987651986642       0.321398755987583      -0.706768319385272     
 -0.501691979808989       0.406436986286442      -0.117417328342452     
 -0.608253373050606       0.648025004219583       8.490185711197547E-002
  0.531477745457191       0.634102309288776      -6.365668679052727E-002
 -9.901817540577929E-002 -0.999211196119588      -0.286207764096669     
  0.327931095634816      -0.209169613089524       0.113122548468131     
 -0.899886424931305      -0.460062702700260        1.48884887477344     
 -0.581955742296728      -0.570386016089323      -6.641723990812107E-002
   1.25689545173789        1.57276207535447      -0.688748347270437     
  0.177013856383819        1.47769795846781      -0.344558178758608     
 -0.290938103199142      -0.126314391925723       0.985502773510879     
 -0.640568737986077      -0.422167681193764      -0.508595344879626     
 -0.648527409096336      -0.534549991120532       0.276985835245609     
 -0.820271098107029       0.185952326676174       2.002158169643655E-002
  -1.31313251739080      -0.488907996807850       -1.46762421957643     
 -2.759788456736698E-002  0.324263910567332      -0.879156313167868     
  0.600996583322842      -0.586315552445701      -8.361926887630539E-002
  0.846817890252217      -0.752985962926812      -6.298595996789012E-002
 -5.671089581484712E-002  0.758269786736727      -8.949051957731566E-002
  9.814526027879187E-003  0.298957691584467       0.283840628105743     
 -4.491600895701951E-002  0.416370920350276       0.513834106674870     
  0.569147091027816       0.559257162173012      -0.237523927224283     
 -0.464327510422995      -5.813885671938019E-002 -6.460945690192632E-002
 -0.590495996172114       0.201303212924322       4.726154424406270E-002
 -0.368151095450950      -0.436267857731453       1.872215924403859E-003
 -0.242152285795043      -0.628240426466891       0.123788961184445     
 -0.342402935901188       0.115135888850991      -0.841435208434102     
 -0.466407997829658      -0.508387495424252       0.337991083511496     
   1.00539603769527      -0.296916792397971       0.161069548329731     
  0.440278367803854      -0.463526744960732       0.486486805022807     
 -0.507048706804110      -3.386598520938850E-003  0.263496794493537     
  0.948596853603583       0.589162814471228      -9.325124552473725E-002
 -0.230675265251364       0.133522383516746      -0.283065587443067     
  0.680132638329066      -0.324237887584499      -0.721969519677284     
   1.27697902568534       8.552580405976548E-002  2.122990648313160E-002
  0.228622434089567      -0.789763757768501      -0.362086949149079     
 -0.695150232189443       0.533201408904151      -3.868555247043772E-002
   1.18323725215214      -6.892118402004133E-002  0.770111177145594     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.3726458121883        8.69323993148797        11.6323571148790     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.35524146470484       -13.9892718683117        19.1834342483453     
**************************************************
     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
--------------------------------------------------
  2.666247767369370E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92931423220683      -1.497483605865975E-002 -4.428635610360529E-002
  3.849021742014806E-002   7.92875019833787       8.477247806614752E-002
 -1.606324925541225E-002 -1.650159665221467E-002   7.90621733073001     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.08775354542887        2.46000478978349        7.25126992139146     
   5.11555098539783        2.58893043988192        7.32770722719857     
   1.03441435129348        6.40910066250272        7.45375042232767     
   1.29768913893673        2.44818226805637        3.42300142549821     
   5.09283003589935        6.46149485381550        7.37897500518034     
   5.30451172043568        2.62755603513901        3.39463593491892     
   1.17626649302679        6.46795723081376        3.45031510480915     
   5.09310166546622        6.57585937763747        3.50335115446297     
   3.14208295795216        4.47371402887566        1.38876339795033     
   7.12562777043286        4.52777078722935        1.43524786806534     
   3.19923358417136       0.475264838353602        1.40587989385005     
   7.05798320295075       0.577946586922594        1.46722426686616     
   3.23562549973005        4.50718769780373        5.37038450991246     
   7.20758822200190        4.45767727846181        5.39797381206135     
   3.17973871144197       0.577183698399145        5.31179891082488     
   7.08121212747849       0.499426752468853        5.26860100208803     
   3.59944458679371        4.48735645005629        7.38423243428087     
   3.46371266694637        2.58179659976595        1.58899728444050     
   1.23493917263420        4.24867988246266       0.923426672438690     
   6.98438073632174        4.86294836592568        7.46156161578677     
   6.59852413929907        2.65690600095384        1.27227539794874     
   4.97174237315898        4.73908075749173        1.91555113577468     
   3.20355823408077       0.693088621803040        7.32376249569499     
   2.75152705338365        6.41541464039676        1.30846423458864     
   1.10526824538829       0.854527382956865        1.50373397766532     
   7.18302486926277       0.283180655793603        7.20031340692227     
   7.40646855480961        6.37933297898698        1.79834408212630     
   5.13135601801860       0.112877117572792        1.29268940598691     
   2.71114920854353        4.49688519231111        3.55614855911676     
   2.84739614982297        2.49395927971629        5.33402291771297     
   1.08308984475089        4.74716877706792        5.76673537413816     
   7.43163269604183        4.33384120996997        3.35070692951429     
   7.33620249001951        2.53760109054647        5.65138039433385     
   5.25686969286133        4.20166046331975        5.23417425285423     
   2.93159774841685       0.294699279510047        3.26635578649426     
   3.64718410539016        6.55363709001493        5.54161547490213     
   1.17349988086686       0.357986715804022        4.97394324471772     
   6.83018555113804       0.653555256517328        3.43465995478028     
   7.00000792922160        6.46759641355619        5.38482804135944     
   5.11055007407763       0.997427225317202        5.26687762171795     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.802217236174     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.982205645685858      -0.359691661976438       0.772734253705010     
 -0.442568873735997      -0.591189570079189      -0.389376090684217     
 -0.207140221293744       0.247358991558317       0.233761192273111     
  0.167172990408545       1.158699171828976E-002 -0.375271006962037     
  0.558954176852858       0.307849208398515       0.331574050846336     
 -0.591113007863419       0.382345821494430      -0.340703774171903     
 -5.014853346676032E-002 -0.215040041153310       5.219518031663623E-002
  0.610537194140682      -0.236927868475601      -0.296884219020969     
 -0.296311547940856       0.186572952578598       0.635859683092646     
  4.298934115418097E-002  0.123160643098925       0.509967751411852     
  -1.05802909684531       0.594893821824734      -0.958151879713103     
  0.455365280735189      -0.482430207169897      -0.967964153373301     
 -0.494779252645737      -9.900841671968272E-002  0.984605309564759     
 -0.938115874862610       0.908814358162380       2.702172744521148E-002
 -0.179026056154979      -3.692633898107877E-003  0.166104218267753     
  0.194714965031901       2.599698163824469E-002   1.05564411803285     
 -4.275123827361613E-002 -0.368398659127319      -0.394209140450175     
 -7.683849632326540E-003 -0.731438347204869       0.121734835010142     
  0.121764804465175      -0.377494996554380       0.605850073736114     
  -1.06427274540493      -0.478028056625737       4.787902351579471E-003
  0.630886974251044      -0.786594735850724      -0.239181826541781     
  0.548470500064118       0.856395619037179      -1.163810928640528E-002
 -0.377108768146343       5.253437070488590E-002  0.711743697878463     
  0.283665418182913       0.179767811886206       0.170267425305679     
 -0.201201541029233       0.356735595739097      -0.286520768144544     
  0.141668431697600       0.401305711709188       0.418332282276443     
  2.599255249896753E-002  0.839458131393166      -0.625995260442390     
 -0.288779022941008       7.029524998134735E-002  0.514180013421604     
  0.138746901458166       0.488607144125860       -1.16867524316534     
 -0.279146727853797       0.252769561051012      -8.556103790285424E-002
   1.30034115630488      -0.143592409171509      -0.131198482309116     
  0.144986035432172      -0.974147320974885       0.385327252026229     
  3.874843347417242E-002 -0.230179967801980      -0.492947574116864     
  4.003476936609758E-002  0.190379929248599      -0.368477258133855     
   1.70508634458244       2.370940407518838E-002  0.130960700341597     
 -0.468544152242542      -0.185380046696401      -0.728360289674254     
 -0.381594394553439       9.975788809529673E-002   1.29657454190382     
  0.284389725403641       0.301847096576932      -0.520883961528160     
 -0.812137488106466      -0.121989915751097       -1.19505813164334     
 -0.251070428054201      -0.515432661254294       0.454937156337789     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.21067876379554       -16.3867376665224       -3.99220148235885     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.05874609320096        1.16357823419716        10.0173928087378     
**************************************************
     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
--------------------------------------------------
  2.666247767369370E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93150284360145      -1.279180662769211E-002 -4.833495209956218E-002
  3.850140457873484E-002   7.93118857428204       8.512006887744911E-002
 -1.604813653812151E-002 -1.648607152644119E-002   7.89877895849093     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.08861151409916        2.46494801706636        7.23083075622476     
   5.10290684032227        2.58929178503392        7.32071866476451     
   1.02410758531208        6.41509619166102        7.43989708882012     
   1.29545242380289        2.44842622158658        3.40561679080928     
   5.08685608132464        6.47505714651758        7.37538337926745     
   5.31006101050351        2.63041685338560        3.38296557504621     
   1.18322546509491        6.48081295071326        3.44279278487990     
   5.09593181209025        6.58931425174879        3.52207516936433     
   3.13544915749037        4.49025578909903        1.40834181233946     
   7.13990865115531        4.53190901562530        1.42758151100519     
   3.19098891123811       0.479379875385540        1.40229758133468     
   7.07018074826376       0.604518893570301        1.45328685776461     
   3.24800222261763        4.50715695838221        5.37050480249358     
   7.21638690236318        4.46057552369369        5.36387458226566     
   3.18175080151073       0.571709461005080        5.32234384318758     
   7.09369459233122       0.501283977130400        5.23953094368185     
   3.58378490420413        4.46990693290418        7.36099826448055     
   3.44968553499274        2.58645990038975        1.55778400590623     
   1.26292154663499        4.25724524347736       0.897450993054213     
   6.98978627286947        4.84575435752924        7.44789880834009     
   6.59499636446812        2.64409670633388        1.23949821987969     
   5.00067990924392        4.71952078964893        1.90042783526488     
   3.14213412285858       0.677849901634109        7.35253475394803     
   2.73988552393108        6.40644384959842        1.28157470113262     
   1.12665495348455       0.845124687172808        1.50524009704542     
   7.13557516173603       0.297720069324762        7.19580290647555     
   7.41802619290187        6.41300790031204        1.80485686484491     
   5.13916589772189       0.101181418675165        1.26662119931285     
   2.67629372505659        4.47809947562106        3.53837742335249     
   2.87063329589591        2.53329231217194        5.29978451253646     
   1.10067027577075        4.72415235688016        5.78878048539616     
   7.43479370375431        4.30786124459428        3.34927280100586     
   7.29726187131680        2.53754108921080        5.64933273485792     
   5.25669875294317        4.18302602022454        5.20925536049104     
   2.94322775174551       0.283481078453984        3.26795514217996     
   3.69349533641501        6.58716294013982        5.54780595321973     
   1.20603148857846       0.365226853786895        4.95055111778719     
   6.83183433719040       0.640300955630083        3.44164633605938     
   6.97970060765072        6.45567821032688        5.39829269463983     
   5.13887496396294       0.995811278173699        5.26495228913364     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.656576647758     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.926882473124064      -0.220856409089387       0.751651490419297     
 -0.333267253810439      -0.558059228587691      -0.466128405638817     
 -0.241732941977514       0.214763267351378       0.314334878450177     
  0.333176410417978       2.882843809262033E-002 -0.319580008136900     
  0.806361135563640       0.121703361824530       0.549990769763882     
 -0.707493772097350       0.326322993842260      -0.314398221584045     
 -3.789006237166456E-002 -0.265139635079491      -8.341263619925787E-002
  0.701629643343552      -0.238213783557035      -0.550971233246172     
 -1.814585685040718E-002 -8.314158080599265E-002  0.268018222072932     
 -8.498481530919860E-002  0.184121057163799       0.399057663678974     
 -0.915315898510415       0.519524103617866      -0.851532797305785     
  0.294987914917711      -0.714561149818696      -0.946589855478262     
 -0.588642753918905      -9.404467198669998E-002  0.774093040529835     
 -0.947724029030169       0.723504030478106       0.411159061831717     
  6.182694510050760E-002  0.473501526554744       6.015375499934222E-002
  4.114966894867358E-002  6.283574903878543E-002   1.78275357145009     
  5.477349424659857E-002 -0.180413551790347      -0.237365676052037     
  5.170666396686718E-002 -0.734491010410568       0.298668274878113     
 -0.229515379239340      -0.403473143102529       0.742037381375175     
  -1.04274762386258      -0.384568960730021       3.744130046659242E-002
  0.846165858991455      -0.680656666902388       3.349089797728183E-002
  0.244732765729657       0.993787628584172       8.595548937659825E-002
 -0.274832051100102       0.147353530219298       0.254320216637577     
  0.387129618544675       0.318389569660986       0.376256103618488     
 -0.391752781751031       0.410813810250670      -0.248302815434000     
  0.440341524933219       0.282891099806637       0.212642762681016     
  2.825960169954658E-002  0.432358868393168      -0.665187560545424     
 -0.472432506657552       0.226865787767181       0.715355858442090     
  0.328621635398159       0.758054697409669       -1.04948280372725     
 -0.289007534266585      -0.398904413403213       8.256492623794154E-002
   1.02615504017179      -3.041411638982414E-002 -0.328917656456482     
  0.204323165816924      -0.827047527573210       0.253796533160033     
  0.380040687971672      -0.124692685740792      -0.523349911386471     
  3.121432070118500E-002  0.435854170014914      -0.384614689421812     
   1.80380976365567      -2.268863792510096E-002 -0.112357436535977     
 -0.733294122038784      -0.549798109277742      -0.891495865943715     
 -0.758732122569622       7.993114230134961E-002   1.47439163822321     
  0.301859907040974       0.342674097019833       -1.03807808334496     
 -0.584436111885548      -4.746383306539862E-002  -1.31419938348520     
 -0.686113247306613      -0.560231068770154       0.448246772986129     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.23299437935126       -17.4513777969250      -0.642517241324718     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.99906456829671        1.60851908396279        10.8244205886051     
**************************************************
     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
--------------------------------------------------
  2.666247767369370E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93383948647253      -1.105872581662001E-002 -5.332633675913062E-002
  3.851219924230524E-002   7.93369155102344       8.581763763726603E-002
 -1.603110215892776E-002 -1.646857229885060E-002   7.89039475789354     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.09113067353538        2.46946656926284        7.21156668173989     
   5.08958023098503        2.58841866153971        7.31101500276503     
   1.01254629735782        6.42072755241955        7.42574571519963     
   1.29332222394694        2.44959834912944        3.38671208684068     
   5.08319115075620        6.48794634652950        7.37256137931213     
   5.31536643816288        2.63441939481506        3.37104702364053     
   1.18923131579741        6.49521546108358        3.43555189176296     
   5.10045389320418        6.60313526837210        3.53938877079906     
   3.12946904559229        4.50616147837702        1.42807282259096     
   7.15354048950138        4.53539838355048        1.42190762212474     
   3.17933003164868       0.484105106193550        1.39675212008304     
   7.08645309403049       0.630603411165801        1.43458499691239     
   3.25614460938208        4.50722175390724        5.37259761471268     
   7.22236352337396        4.46640994984938        5.33063791186784     
   3.18286885056124       0.567983801796074        5.33649524646003     
   7.10912200999463       0.504916465714116        5.21642179722912     
   3.56918487273092        4.44923223235209        7.33215046035667     
   3.43846636150995        2.58109157678795        1.53443915913699     
   1.28684694649759        4.26074715096020       0.882660056189200     
   6.98136503739446        4.81877833870262        7.43530940276577     
   6.60283170666039        2.62464390657018        1.20591652023016     
   5.03064103697513        4.71839307283618        1.88806215818686     
   3.07892279591555       0.662752539723625        7.37796159575517     
   2.73438315704394        6.39674957760691        1.25775057078305     
   1.14338330446056       0.845068162612670        1.50148124996388     
   7.09534073113001       0.316977557415121        7.19693376282468     
   7.42604726679841        6.45255330647382        1.80060174239324     
   5.13983267405632       9.071753720432499E-002   1.25138049349660     
   2.64676648977248        4.46986464729019        3.50401008811551     
   2.88860636483800        2.56663553932851        5.26692669039638     
   1.13782472502477        4.70035153291808        5.80503440730656     
   7.44392452703863        4.26973022701027        3.34955317943186     
   7.26522671910598        2.53679311556433        5.63935470352293     
   5.25424169720852        4.16842639910161        5.17895049334629     
   2.97961585531888       0.273721008775149        3.27318900636226     
   3.73115693360773        6.61095464014439        5.54138609976978     
   1.22741239570764       0.374010344047242        4.94460443614724     
   6.83916847361305       0.632038060190946        3.42931680035446     
   6.95347599944010        6.44589572024528        5.39003260562586     
   5.15754152715336       0.982703448544682        5.26776080266420     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.588551573732     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.825316954841196      -8.501513098708947E-002  0.700833792256471     
 -0.164523474783059      -0.530601168240821      -0.520628114368950     
 -0.251205969759269       0.138368538018926       0.389434178661268     
  0.469674791715365       4.114509610601071E-002 -0.231061488746251     
  0.961825296479543      -2.994096212306782E-002  0.702568858368550     
 -0.772114657432371       0.166362640162305      -0.299612924998059     
 -4.189490750217253E-003 -0.252108044468337      -0.186414710957482     
  0.763592715163972      -0.159099179826927      -0.763697787265704     
  0.250999792690908      -0.382163451932804      -1.017199130710371E-002
 -0.212386584846387       0.190476960251858       0.296688630039347     
 -0.683607963053738       0.436238743905017      -0.609513496859430     
  3.273041723479886E-002 -0.960653597483460      -0.904819208389778     
 -0.674840763494476      -6.586700743401741E-002  0.445167006751716     
 -0.819162832805564       0.468384939582142       0.773567058734503     
  0.256787292656324       0.786418769282762      -0.108858526404339     
 -0.176217728503109       0.152337686337512        2.11295933902751     
  0.164951738653316       1.333980702986602E-003 -2.181457748143396E-002
  0.128392078430305      -0.627746229900754       0.416198208553443     
 -0.578447172582013      -0.382751791791499       0.804641719635060     
 -0.903668121323328      -0.213036619585455      -3.719898578743822E-002
  0.946890714721772      -0.494675906300458       0.276846743731760     
 -1.687035195634716E-003  0.937455140796811       0.105545807857908     
 -0.161019913500213       0.200839332226031      -0.230269714516425     
  0.400595489545633       0.524671926696048       0.498917835760229     
 -0.446555850878286       0.390130623921302      -0.148471721796176     
  0.698518679414459       9.921739393247166E-002  2.164136760516173E-002
  0.118179880377636       2.151064664459338E-002 -0.663228951222262     
 -0.609238954397913       0.385607409185015       0.776883362119790     
  0.495475699526641       0.948216106230959      -0.780301332438931     
 -0.271250720534583      -0.877885412614085       0.201181947878084     
  0.511324186595506       0.155313765074941      -0.480271154310834     
  0.238804622518075      -0.594129360755590       5.820020455503850E-002
  0.658515653846322       3.775360223791641E-002 -0.507486183861653     
 -9.858900182914269E-003  0.646413390842369      -0.347494381020807     
   1.62510960931055      -7.586012016505868E-002 -0.322223213762890     
 -0.959814564389490      -0.862945156645877      -0.858523034673929     
 -0.977423556329870       1.217702588195350E-002   1.48741896426847     
  0.323794811125352       0.413907473209270       -1.16195417832156     
 -0.302802676054996      -5.328295721351525E-002  -1.26384372279808     
 -0.921630446019956      -0.524460335224930       0.397215295895002     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.0275379487766       -18.0946837868119        1.51095185091657     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.10218912693418        2.04245320764017        11.3285606022438     
**************************************************
     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
--------------------------------------------------
  2.666247767369370E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02552139629356       2.456619016277834E-003  0.165202712875758     
  3.913799077961020E-002   7.93695019954687      -0.215883054085575     
 -1.597799425284948E-002 -1.641401513959687E-002   7.86425542322642     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.896970504468406        2.59303118145278        6.99645747984319     
   5.11947085220908        2.69097815653914        7.28972966009088     
   1.05846652077096        6.67983569384495        7.02103521305464     
   1.32903817453351        2.77338979396999        3.05790763874816     
   5.03581443580287        6.65047297120552        7.27600604417185     
   5.26147757807744        3.04032249642179        3.23438421503149     
   1.28926069652562        6.73797287479278        3.09527519555657     
   5.32956682281123        6.85710318309363        3.23926580382103     
   3.22173974277207        4.68717661455490        1.15039868434483     
   7.24205341441335        4.73267310859885        1.32172318655086     
   3.16385234108894       0.664183523372746        1.20158460175773     
   7.33817723364490       0.760565387099310        1.42340795205993     
   3.22851610486916        4.84014568426930        5.16220071773713     
   7.23884912626974        4.70830663207289        5.27238913637287     
   3.18474880743925       0.745601149910058        5.32152714105648     
   7.20770682932393       0.783740340936380        5.25709115416250     
   3.73040136803990        4.72714381279721        6.99150085741637     
   3.44068422641208        2.77452218328854        1.60576790134430     
   1.14391328678804        4.62008532601422       0.837321995689556     
   6.90630873981553        5.02475830476445        7.22857047565698     
   7.05693683161069        2.77769047322338        1.07946251547238     
   5.28589028523525        4.81195381794840        1.58543979216168     
   2.67157517379593        1.11162683653951        7.19265723227589     
   3.02470168774405        6.63714973488567       0.741934497914805     
   1.36255495521004       0.851942255479469        1.64646274939717     
   7.44044403588474       0.646677559562875        7.31111221134246     
   7.33645283587703        6.67655867552133        1.40376348400730     
   5.07344230085712       0.557480333818778        1.04265890811066     
   2.90880382399122        5.15108544986700        3.27777913756696     
   3.41790236214648        2.65274560218050        4.75435027113964     
   1.20080568329526        4.48072305428049        5.52657983166288     
   7.63373748063777        4.33513513578975        3.33715083828226     
   6.80326367440838        2.88113099336794        5.64320611984055     
   5.25426428467778        5.10275629170021        4.75347171996448     
   3.28814306834211       0.229835514280199        3.60445363743543     
   3.03954020134738        6.81954066056219        5.62713990572815     
   1.01391011631612        1.12376505559203        4.84065027124503     
   6.73080143507492       0.993674024238494        3.26302569818355     
   7.56856346189483        6.72389862742614        4.94172507159955     
   5.16497250520366       0.258242342161848        5.50536584697538     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.712835187849     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.125964277826771E-003   1.04863328959096       0.216389845747489     
  0.212108258138194      -0.168207050773759       6.018775493366483E-002
 -0.131745086598269      -0.785774274210087      -2.775144628500092E-002
  0.815764425920183       0.156522311160557       0.810925635941732     
   1.36479654641621      -8.264289024104123E-002  -1.63089107230282     
  0.249047025571621      -0.735075939950142       0.398628518874637     
 -0.243198774640433       0.506425592811842      -8.226883798377904E-002
 -0.142567298533306       0.345819448350755      -0.148311126285268     
 -0.445587928561650       0.598971703959685       0.224995959424949     
  0.190273243981111       1.207978946156438E-002 -0.483301644942584     
  0.806439008289399       0.685488973636456       0.885272013244010     
  -1.54236937985478       8.765921535001228E-002  3.956798138883528E-002
  4.277731889361894E-002 -0.112690785120820      -0.184003299166953     
 -0.189395335106315       0.996665295780978       4.982491794819965E-002
  2.791500758895026E-002 -6.049077602833762E-003  0.166205520221624     
  -1.54688346521257      -0.398706573954425       5.721952375814447E-002
 -0.302946740717386       -2.19239259976923       0.710651390712402     
 -0.280647594276064      -0.199681641450747      -0.318855400797808     
  0.519434381517426      -0.366742085123466       0.153720266421836     
  0.176368847883967      -0.147817437895557      -0.489525700067991     
  6.033052696726161E-002 -0.389961320143309      -1.881343668031693E-002
 -0.240026826930608       0.347437552448788      -6.497863361196707E-002
  0.861783853422249       0.245732466378233      -0.822020010736355     
 -0.244034061858805       0.536232253048958       0.871617814308718     
  -1.46480080448920      -0.149634789229983      -3.070591416566504E-002
  0.468019770755655      -0.289386348463246       0.239592961289756     
  0.491087719839616       0.698143209211158       0.680688136403527     
 -0.342734706404946       0.647307654068475       0.119167999757559     
  9.998224532471296E-002 -0.892020028805985      -0.431390457163629     
  9.480528962760519E-002  0.285695888393941       0.659887300832058     
 -6.585281380818642E-002  0.272988378487440      -0.271013269706805     
 -0.616383815298897       0.556889496057153      -0.179384751339007     
  3.321676744711943E-002 -0.569554124743266      -0.299350657547335     
  0.261527490930995      -0.845533146092620       0.241841329735688     
  2.648918409350058E-002 -0.269630009659458       -1.74023329607189     
  -1.02671166851244      -0.189778268369514      -0.289624426580212     
  0.434038343470624       6.543938675114393E-004  0.119841206489039     
  0.478726558742389       0.215275411046701       0.347475238074994     
  0.348773886868924      -0.867131741818535      -0.190848785568628     
  0.752722454148894        1.34356146262448       0.687034522117778     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.7116813935666       -7.54412906647057        2.97252270321926     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.31602035791302        23.0757745933476       -16.4434385037316     
**************************************************
     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
--------------------------------------------------
  2.666247767369370E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02493709312227       9.440001366830594E-004  0.175233355263606     
  3.915585306634488E-002   7.94654479796181      -0.201576091632204     
 -1.599446620472469E-002 -1.643093659190784E-002   7.87236280108382     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.906789961438283        2.59301560081622        7.02347965446521     
   5.12692523764741        2.68072114556427        7.31224474552061     
   1.05923793717885        6.69239723932150        7.04776302774935     
   1.33015740259957        2.78579561489721        3.06330719723748     
   5.05038635812150        6.66038195645064        7.30700547990143     
   5.26188018306027        3.04010828033304        3.24595540536395     
   1.29354589818237        6.75461517899466        3.11066092906039     
   5.33753053733618        6.85178894862619        3.26431915502668     
   3.20394714166608        4.70658518243743        1.13905013705329     
   7.23810606705823        4.71985356317020        1.35236185323207     
   3.17579741104300       0.666553294657931        1.23668916241293     
   7.33375080574195       0.759376040240369        1.42682542261086     
   3.20838029287383        4.84477330766358        5.16499939770646     
   7.21611821760816        4.72468536882034        5.29129006481363     
   3.16055589507144       0.764347511290620        5.31907219975283     
   7.20991046997631       0.785133850038866        5.25801480773421     
   3.73813678016018        4.70550822609963        6.96583001226829     
   3.44656169333901        2.80495187631653        1.62657058048693     
   1.17789132030825        4.63710345057365       0.850930453010074     
   6.83708030814820        5.03904642205199        7.25565348725091     
   7.01033797996878        2.74941488597491        1.10790915889287     
   5.28006464293967        4.81827008585227        1.59807637548977     
   2.67577849128716        1.05741897269486        7.21462565197414     
   3.00989906010643        6.65188782974875       0.795639839269177     
   1.34636033957682       0.858786090928030        1.66075552242343     
   7.43092081699632       0.646217578063655        7.34344607325725     
   7.37650464807404        6.66934983608516        1.41474822934492     
   5.06327535598373       0.608815688518159        1.02819114630200     
   2.91003710331412        5.20257790030429        3.32355722784283     
   3.38953775003289        2.66198558881236        4.77117520272909     
   1.21335555280767        4.52110661394366        5.52135851847211     
   7.62102990738834        4.35113201802730        3.36211701570922     
   6.80126607077068        2.86844373810787        5.66467541173283     
   5.26263325647498        5.10110406814400        4.76510356076636     
   3.30605057565078       0.216046675657707        3.64744248840818     
   2.99376660731703        6.81965127831698        5.67340822781327     
   1.04887513108266        1.15386897623823        4.85329371608171     
   6.74366693020592       0.958371610527896        3.27536965079890     
   7.58257317071918        6.72985065393672        4.92587549214495     
   5.13454167320234       0.271474844696439        5.51961821513330     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.698497817357     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.747961728917439E-002  0.945843302173199      -3.973343769044906E-002
  9.955411138044479E-002 -9.744455563560804E-002 -8.198192660452762E-003
 -0.101203911808290      -0.747378911057264      -1.313590589414263E-002
  0.773135340595899       0.199385206486168       0.848016397157793     
  0.803468513189714      -4.407575660993779E-002  -1.59566299354394     
  0.222017294310773      -0.728084406828848       0.390957943095112     
 -0.350919265815648       0.539882956299269      -0.170487735974231     
 -0.125885611884623       0.350228052452192      -0.128701967590237     
 -0.185487109662739       0.441897990967379       0.305702277578150     
  0.152519380528114       0.253759954518533      -0.604769376358548     
  0.380676847926700       0.788071762167777       0.661788763131802     
  -1.50150181036117      -7.100004962301854E-002  0.229582576101684     
  0.136098744245696       5.604411942005461E-002  0.105367946102988     
 -1.309949579001187E-002  0.789038489521931       0.131159399921781     
  0.134873921859808      -0.272357425600661       0.819291640329517     
  -1.31097988100345      -0.300094902672024       0.180713001902959     
 -0.286380205375926       -1.83596060209717        1.05416333537403     
 -0.412672953301255      -0.337963978880283      -0.288876410045249     
  0.159375002526990      -0.642865920423907       7.698010780668575E-002
  0.604360355446617      -0.359102601007875      -0.573052319971586     
  0.384233833133919      -6.252431934570685E-002 -1.084680667265296E-002
 -0.326847767317996       0.408892955706067       1.620238993049107E-002
  0.523826770453362       0.658712737493369      -0.784405821962676     
  3.568305045482566E-002  0.446143630874376       0.643747490606593     
  -1.10565997755130      -2.851519768540316E-002 -2.745569253069908E-002
  0.539605689601117      -0.287117639159275       2.826665716406595E-002
  0.254417119290056       0.812562598568081       0.670720816443821     
 -0.150566131041120       0.280881162623617       0.193681713541379     
  0.212928290539888       -1.09471414260772      -0.609263576806109     
  0.194493644811836       0.353028608027264       0.489310689240847     
 -0.329108058836432      -2.246228069950252E-002 -1.457501482799654E-002
 -0.552996183176042       0.372288358682537      -0.291815412093063     
  0.189835696487950      -0.430833951792117      -0.321385065010437     
  0.127819954728746      -0.775205415312168       0.184570164096341     
 -7.884619853715556E-003 -0.234790546581094       -2.31417437670012     
 -0.667593221859011      -0.143124561948241      -0.509247820338993     
  0.191115000435330      -0.113653432910451       0.223815807967508     
  0.374623495309284       0.358699531509978       0.231112232874074     
  6.125982388869760E-002 -0.658748318958127       0.103277983538998     
  0.749050198670574        1.22479264277064       0.699051851658196     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.5132196517074       -13.4364494334633        4.15404543347623     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.95737085803520        21.9358318616022       -17.4588039363313     
**************************************************
     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
--------------------------------------------------
  2.743309439336888E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02327960147224      -8.619263269963129E-004  0.182368880764894     
  3.917448845552610E-002   7.95671208316125      -0.186270195541133     
 -1.601270627314499E-002 -1.644967441071960E-002   7.88134043333352     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.917569170377600        2.59512812106269        7.05126760115962     
   5.13366283222538        2.66948667325400        7.33354981221586     
   1.06003267639438        6.70368804294054        7.07444550981167     
   1.33286573077162        2.79877561421323        3.07069902768109     
   5.06433639306805        6.66960911091995        7.33409003633793     
   5.26154437184159        3.03891372874839        3.25805586408563     
   1.29877715232079        6.77205241974507        3.12596261126728     
   5.34536442838182        6.84684685468405        3.28765431003320     
   3.18457999295287        4.72826765915733        1.12687746465288     
   7.23259760840053        4.70885464144381        1.38095761035564     
   3.18787654092047       0.672040988853053        1.27377750048037     
   7.32311043532177       0.757994057885676        1.42843629782941     
   3.18722168970347        4.85142135761947        5.16695901837052     
   7.19330481828005        4.74485489488538        5.30774768779636     
   3.13636179424901       0.781857969948528        5.32140847563901     
   7.20318471469405       0.785471409721782        5.25557394978449     
   3.74165937506451        4.65595109340977        6.95627604310102     
   3.44658137836128        2.83052139797691        1.64323863751102     
   1.21188200116846        4.64392110661506       0.868558773381662     
   6.77693200062448        5.04627233625746        7.27158142016746     
   6.97026030562425        2.72261592102870        1.13532421046163     
   5.26814773980735        4.82977761793360        1.60949760814956     
   2.68636028036894        1.01138163618845        7.22668940416417     
   2.99696651754750        6.67325224158996       0.861683072586607     
   1.31765767066269       0.863329931870648        1.67489251320539     
   7.42487372993241       0.640522814732911        7.37034340436784     
   7.41777038772155        6.67367939609585        1.43481036254463     
   5.05053142716690       0.661459961656157        1.01419630913499     
   2.91172375186136        5.23787274906304        3.36210990026487     
   3.36476755630611        2.67666209216703        4.79679363341954     
   1.22327908695135        4.56221168053333        5.51747477891369     
   7.60359776140729        4.37191303583490        3.38508466779510     
   6.80006586135211        2.84261273004424        5.68136302345692     
   5.26938265419521        5.08919394853970        4.77946209940531     
   3.32419226196993       0.199154271310773        3.65580073399502     
   2.93743406509372        6.81174136047210        5.71408922672326     
   1.08878845000144        1.18273957981464        4.86700628126859     
   6.76118427872256       0.927601024548055        3.29140124281599     
   7.59207976473346        6.73109261936963        4.90738705104371     
   5.11623652440747       0.297226710959104        5.54398710520709     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.697182552249     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.153268623593519       0.780120995526161      -0.283181775785410     
 -2.797990377251193E-002 -4.309841856798406E-002 -0.149975356168662     
 -0.141816695057045      -0.675064656847760       7.029256444236549E-002
  0.697207835469736       0.214771522680395       0.878203404905253     
  0.253460017425301      -1.958927825158207E-002  -1.49730441809985     
  0.154706728419973      -0.706806719445946       0.385122202272062     
 -0.401368348747487       0.578857368768155      -0.259378415294220     
 -0.131663388081135       0.331336289851299      -7.543220454341427E-002
  0.172931581800169       0.222663820214817       0.423194369421388     
  0.113009979828672       0.471751831574904      -0.668424826017161     
 -0.143182790894518       0.888082147325113       0.495710022963912     
  -1.40723755522855      -0.202699272826608       0.422003264744014     
  0.241855576257032       4.876770322481695E-002  0.551403241854022     
  0.175252903367586       0.453019105635651       0.176080693008819     
  0.261810894674668      -0.520863913818417       0.845960708824184     
 -0.986178409245148      -0.181834469571171       0.360173398531243     
 -0.302756856802295       -1.25448375378214        1.20705881721927     
 -0.519462025753823      -0.415565826606658      -0.231599114876978     
 -0.194590832680325      -0.810783538678672      -2.017664907794954E-002
  0.962691684213783      -0.461053706484867      -0.581638122851945     
  0.653728220771406       0.212685521129106       1.541572852376848E-002
 -0.367691054219915       0.465721476887640       8.931564617067347E-002
  0.222652731264224       0.965723428995073      -0.651087392435966     
  0.262674157108640       0.282656885144660       0.304196058443341     
 -0.631200921846987       0.129238829450983      -9.438189680275369E-002
  0.592550985153921      -0.288858288586324      -0.105254221493787     
 -1.200863367449121E-002  0.787721255120014       0.574609783685792     
  0.114653782657174      -0.156897489973252       0.263525076974099     
  0.305569800047011       -1.22328368307765      -0.780810253308026     
  0.294244485673415       0.346660898145864       0.264511853779792     
 -0.581593792475032      -0.285937902224105       0.187071771279835     
 -0.467768312214571       0.164867329625097      -0.363190323269906     
  0.365543152191131      -0.178525847041776      -0.355339217203045     
 -3.564230466467415E-002 -0.600951424962273       0.115780841074735     
 -3.695599678183255E-002 -1.260093748460721E-002  -2.14782516290353     
 -0.140782803967636      -9.784455146451788E-002 -0.763646645805987     
 -0.124015001296917      -0.250822778628818       0.301268413769571     
  0.223902990819555       0.470671143247958       3.221312558976540E-002
 -0.246269015830106      -0.402753414671886       0.415007753046257     
  0.650087818528425       0.971645883733195       0.635621277442844     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.0376000299523       -21.5832573059434       0.246555079351091     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.37305523532782        19.5111954630542       -18.1919296534911     
**************************************************
     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
--------------------------------------------------
  2.743309439336888E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90175521300167      -2.681894061689059E-002  6.504073289341572E-002
  3.898497273451046E-002   8.01220163405616       4.132279198281366E-002
 -1.607440929401823E-002 -1.651306123525122E-002   7.91171022247117     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.06851278495323        2.66952884359632        7.24059304908800     
   5.11216571853056        2.51216882257752        7.30902548198150     
   1.06478380132833        6.69182673630994        7.36492030469239     
   1.35453303914243        3.01093061950221        3.25521139731743     
   5.12378011256689        6.78316198188934        7.28343506038171     
   5.18894152089693        2.95673845819983        3.32157230474103     
   1.35965451147800        7.00699268871638        3.30408338536506     
   5.34204126173246        6.73978023436492        3.42178215780966     
   3.11799520026329        4.77015479059522        1.30176964369371     
   7.05114667579562        4.79762808155222        1.29639715298374     
   3.05454543435295       0.912492563169691        1.37487066667231     
   6.97838996887896       0.729106064044607        1.40714660255481     
   2.96954657274656        4.66569188188495        5.36105857735264     
   7.01808436997901        4.75132346645175        5.31499971274548     
   3.07822269018781       0.829136022002959        5.29636333198674     
   6.92358268085203       0.801291185000405        5.27853971882805     
   3.21431912289888        4.39581587680595        7.24004538155096     
   3.48893113848251        2.77581323240571        1.60419351803950     
  0.986303601554742        4.60204727464054       0.961451404052223     
   6.73651336688807        5.10645348575308        7.37350629342637     
   6.78428106067527        2.73308678017390       0.990868480402088     
   5.21822969572102        5.07684153175124        1.61386679614561     
   2.89976878797175        1.17793749980049        7.29895056738049     
   2.84789293287345        6.82180169955695       0.800574172073006     
   1.09726462062975        1.04989630728518        1.65539283576466     
   7.24930431889719       0.421467320379101        7.34671463596189     
   7.29692961397985        6.69657060919512        1.72643037207720     
   5.04104410673962       0.363461750950540        1.03372622611824     
   2.46818370821994        4.97445964515476        3.11054328370622     
   3.25990652040461        2.75253274690167        4.84281895238576     
   1.05482697501623        4.55351465787583        5.62787839364386     
   7.24963924450297        4.58622175191376        3.37355777744833     
   6.80095404568777        2.76027415581689        5.57825487544945     
   5.12403959047585        4.93920601018470        5.07390123909718     
   3.43635851856344       0.644369919354254        3.45380621127244     
   2.91446751531970        6.67225247055859        5.38071521510702     
   1.12354674640938       0.783077396627180        4.81596655886674     
   6.42303025783824        1.04123200588078        3.35389994379502     
   6.98623114773025        6.78123950077758        5.07782792052267     
   4.93592441496996       0.676062249010512        5.78131210743413     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.153946744635     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.575325778928557       0.467554354936320       0.226061557880383     
  -1.12061758934841       0.925176263300481      -1.968845922141029E-002
 -0.203535456584733      -0.400524244804000       -1.09218572695016     
  -1.26030757266060       -1.01123413723223       0.106786289796862     
  -1.12369622403483      -0.645506638111644      -7.845614613102139E-002
 -2.885256358225401E-002  5.121435706811602E-002  0.168056971759990     
 -0.654258502780065       5.985667858587768E-002  0.348147356662946     
 -0.727716927289830       0.661383872647193      -0.529659962117235     
  0.233099708938366       0.424939581402672       -1.35061820443618     
 -6.833213251682392E-002 -0.263477621904130        1.00782496118713     
   1.11409151547411       -1.62489446145103      -0.183071114576318     
 -8.706631642865373E-002  8.977842834976010E-003  6.488968776789247E-002
   1.39493121407311        1.11464246419305      -0.251515905564131     
  2.699963409625320E-002  0.132888745449779       0.525008625195708     
 -0.263744929227565      -0.787878079870909      -0.161949368849660     
  0.737482368798634      -0.509062217141743       1.353863925612019E-002
  0.516326349317340      -0.230731815407318       0.503472735592939     
 -0.614636979509040       0.768765307416828       0.127619601424408     
  0.769389645552456      -0.809186069629373      -0.389565982377302     
  0.592011998167547      -0.204931725449278      -0.910656148210271     
  0.459077119598973       0.307178487921081       0.654473078164161     
  -1.53085272434398      -0.239712785293523       0.377437764606944     
 -0.899744996173227       0.218176742584546      -0.841454485782296     
  0.326115829141504      -0.186814200672478        1.42372215707181     
 -0.143462509484937       0.210841174681720      -7.500823966633430E-002
  0.388763096975497       0.322793499032328      -5.294459907923822E-002
  0.474853407798140       0.955725013017125      -5.506513681740580E-002
  0.143364011435164       0.920139247635225       0.383505188434326     
   1.42354324012041       0.212157125692920        1.04440338148237     
 -0.521588243035258        1.39249008730441       0.524461354268544     
 -0.415911414803029      -0.198774698525264      -0.228749197722294     
  0.214506890503615      -0.810302646582402      -0.419899213552898     
  0.507952589229609       6.594009813905405E-002  0.138405371662172     
  -1.03560481875478      -0.517032854910876      -0.265989220491734     
 -0.117554456395715       -1.04314404112377       -1.34911956524456     
 -0.172284799030747      -0.123430555443518       0.593015403273005     
 -0.277452709433528        1.04669841716192       0.906073533976948     
   1.00154415365155      -0.662801207149646      -0.566098345971481     
  0.910985111497518       0.160959258655400       0.110411167615942     
  0.605189802226909      -0.164995352057670      -0.433864625275751     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.08272514352205       -19.7253168573069       -6.13752066976022     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.12517947340270      -0.702129501571557        5.62511006843712     
**************************************************
     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
--------------------------------------------------
  2.743309439336888E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89297616996440      -3.110829534402023E-002  4.969517842429591E-002
  3.895401166928712E-002   8.01031087226480       5.207766324498407E-002
 -1.607190149143680E-002 -1.651048499766129E-002   7.91047589983717     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.07565721969853        2.67819197710729        7.24484921172052     
   5.10428764253777        2.50398358425100        7.29259360804672     
   1.06700770003217        6.67859644014973        7.36988440443474     
   1.34271258709117        3.01959361340310        3.26845632722182     
   5.11784676983286        6.78506801051154        7.26409120460246     
   5.18487677330993        2.94478008411315        3.32211836543838     
   1.35953421289524        7.02019339984900        3.31277008482119     
   5.33632828602951        6.73207121979572        3.41584213380142     
   3.11353163332777        4.76837792808524        1.33096111224980     
   7.04225375609692        4.81228367740136        1.27727294993608     
   3.05594133814766       0.899509917927497        1.33654505337657     
   6.97626716179768       0.738071578221013        1.40795380060563     
   2.96993275318996        4.66835704403483        5.35937654017472     
   7.00884438597189        4.73362170743089        5.32014142083456     
   3.07918102406742       0.825545848814805        5.28854523579892     
   6.92453658018638       0.805045899871663        5.28159984882807     
   3.22134382156502        4.40565715012471        7.25775493640773     
   3.53181270943658        2.79749308594397        1.59638416163440     
  0.997742780767586        4.62174910063337       0.955496532858968     
   6.72550383976394        5.11064191120232        7.37200034027445     
   6.74154009928083        2.73554071092195       0.965185462600052     
   5.17867498833010        5.02926887706023        1.61297309362305     
   2.89451977590306        1.18404798422972        7.26031686091969     
   2.82337095433264        6.82718903731909       0.802475255971263     
   1.07366492471076        1.06246921308633        1.66403724449342     
   7.20407312109521       0.444359606221383        7.33699848124425     
   7.30268441603382        6.70547962759230        1.72956993622111     
   5.00836663516584       0.358665024422420        1.03826206096873     
   2.45089124699552        5.00830273343514        3.08670140918886     
   3.23693636357011        2.71839468299080        4.85374380214264     
   1.09028557823104        4.53829157777423        5.60789170765358     
   7.24421845450130        4.58211403952902        3.34375186253469     
   6.78028889519521        2.78268979682804        5.59717693095773     
   5.09961255842690        4.92570664502073        5.09822371724805     
   3.43068677336256       0.648668760992955        3.42090862722699     
   2.92263919818552        6.69213525145548        5.39847132625217     
   1.11467575777102       0.748617773207716        4.81784420046551     
   6.40130329843522        1.02608193401654        3.35384729470533     
   6.98232708578043        6.74855062297870        5.07895702690962     
   4.95942268501615       0.674733317993886        5.76826957520453     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.046047185424     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.616610051552518       0.514215519455638       0.257222312934094     
  -1.23206300698756        1.15137167063506       0.159263922109574     
 -0.340927559983640      -0.241486865758882       -1.19466592628757     
  -1.12912196619352      -0.954615426310561       2.791480884416767E-003
  -1.17015290954666      -0.694293455999082       1.946024623046264E-002
 -7.728066014244063E-002  9.747506226287311E-002  5.177359283434263E-002
 -0.750157524370882       6.725173464473691E-002  0.241598841727410     
 -0.645806266893792       0.585026295394342      -0.461438289388799     
  0.380563668343745       0.356352196564152       -2.02315298032090     
 -0.258248068965972      -0.500240403221986        1.35574187179261     
   1.01871105800629       -1.29100452985320       0.136863583125123     
 -0.341123324551471       2.408282569728987E-003 -9.793377539385839E-002
   1.74033255322639        1.04723978928475      -2.903275660032588E-003
 -2.356349772510945E-002  0.346168811335562       0.276461280451521     
 -0.165131499344131      -0.941738447083530      -0.546785284782780     
  0.708766241996729      -0.653988301274839      -4.878299670574444E-002
  0.409041699619977      -0.216505026764483       0.545385249389966     
  -1.02443993568727       0.389733139753733       0.117615515090494     
  0.588262292643806      -0.938824257965648      -0.410987259325939     
  0.681868945393525      -0.142801145276341      -0.995681516516596     
  0.809525323435869       0.298128502852784       0.892633537956370     
  -1.07173620115738       0.168097793688040       0.440484268480178     
 -0.896342514887827       0.105524922641313      -0.709229812499039     
  0.463523295527492      -0.141540337486342        1.45494596905293     
  0.135520447072886       0.330082112517484      -0.161680821312078     
  0.610631010237884       0.129704626669309      -6.270799295138078E-002
  0.248748035316567       0.869361984844720      -0.133366700618268     
  0.311383328485744       0.790271204935915       0.292284292014773     
   1.42934500268684      -0.117004471989906        1.34465419273049     
 -0.468793780016138        1.36714146629851       0.442618411966725     
 -0.876450634481656      -0.210128203141971      -0.158018958392314     
  0.144788871925008      -0.874993933922387      -0.198368031405089     
  0.766404934597465       8.713507450067681E-002 -8.253510135330139E-002
 -0.985947626742196      -0.465223709106320      -0.424216450463839     
 -0.183488570710531       -1.06961949338566      -0.838139752630053     
 -9.827746714956326E-002  0.172123249106527       0.557833642647402     
 -0.359138887864045        1.31613553422152        1.01426127265414     
   1.13071484038449      -0.625766877647538      -0.537115677289905     
  0.837701360424936       5.570407889520503E-002  0.109623886475245     
  0.297879057263499      -0.179190771054191      -0.613848148148834     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.32798187699707       -17.7125814914891       -1.14125262181262     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.20463247711345      -0.689204482408563        8.33148532054524     
**************************************************
     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
--------------------------------------------------
  2.743309439336888E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88440830246416      -3.476435734360499E-002  3.565218477437278E-002
  3.891944301286995E-002   8.00764015996746       6.273580354343664E-002
 -1.607000684564806E-002 -1.650853864917859E-002   7.90954336861848     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.08156529171922        2.68606562751413        7.25086397390639     
   5.09447038896953        2.49779670862755        7.27727990032484     
   1.06767550924197        6.66446463786987        7.37373302078362     
   1.33016980059194        3.02703977445206        3.28080496566759     
   5.11069609977787        6.78655821541759        7.24562380907038     
   5.18056184783309        2.93346305163090        3.32333386399810     
   1.35793998892657        7.03351703971532        3.32194410586261     
   5.33005223689343        6.72581717883870        3.40988513682349     
   3.11226595155778        4.76777775536406        1.35472017642872     
   7.03205988550933        4.82523707912754        1.26669158584230     
   3.06103838932725       0.879840401113900        1.29696572417196     
   6.97460623105007       0.748269398140602        1.41150763832876     
   2.97788793533586        4.67546853322824        5.35985435867014     
   6.99980265917033        4.72069511670829        5.32763885543539     
   3.07955735209918       0.817513444209116        5.28089848344797     
   6.92800886528367       0.805872654161381        5.28604917230673     
   3.23426833193144        4.40978068282236        7.28714490329141     
   3.56017085166745        2.82337420330401        1.58969101860012     
   1.01107530100136        4.63034105279242       0.941795727197686     
   6.72482195130616        5.11189919664012        7.35944570863084     
   6.70796526407729        2.73887358938355       0.954542171346476     
   5.12428709622175        4.98455457002124        1.62178637077358     
   2.87721459564462        1.19262697348775        7.21298396379434     
   2.80682739407467        6.82844782673454       0.826211384382811     
   1.05502132657896        1.08010809660561        1.67096711711369     
   7.16815326569616       0.467886112033147        7.32752995975560     
   7.30892150250446        6.72969146212036        1.73516670088979     
   4.97901682648407       0.365527277473494        1.04727533994376     
   2.45670061933277        5.04554129571508        3.08271199058331     
   3.21123655077919        2.70269172212786        4.87207070280874     
   1.10781885435850        4.52067283473932        5.58897804332792     
   7.24106333705731        4.56557897531702        3.31044861169874     
   6.76981685738065        2.80103953781471        5.61769854190933     
   5.06053267407072        4.90588107219882        5.11719428225912     
   3.41971813505599       0.636041499891823        3.37240540587785     
   2.92651507626348        6.71852357379566        5.42485032071084     
   1.10210905749256       0.733605550624213        4.83413944314090     
   6.39686218658042        1.00262649979754        3.35078037197588     
   6.99346705433832        6.72139783965036        5.08465678076804     
   4.98347823884575       0.669443943609813        5.75195876128089     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.203283294402     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.692992678976639       0.553483048986978       0.235430152300676     
  -1.26758822650064        1.32299148309325       0.344138228994053     
 -0.373503107731107      -9.809624063559232E-002  -1.22422280385725     
 -0.945366073504768      -0.861560189350175      -6.999793771696958E-002
  -1.14896248792187      -0.746319099283191       0.166256619740632     
 -0.138597816511453       4.964520705169846E-002 -5.927593418774397E-002
 -0.779352041414500       0.106761075348138       0.166454952394881     
 -0.591220071543161       0.563099976282481      -0.388968556057259     
  0.393494497542210       0.292304279315991       -2.44024207278757     
 -0.379267236676079      -0.710775305293902        1.50778923547690     
  0.831759276852316      -0.934816555126221       0.474643413793188     
 -0.477594946195718       3.020478282133368E-002 -0.285188430709797     
   1.81106114370751       0.934480936905357       0.197274830201542     
 -6.089180689297610E-002  0.492433071876937       6.001427572328927E-002
 -0.179067930937482      -0.945382676840229      -0.871579662656067     
  0.746699527901383      -0.706538447136633      -0.134107994060303     
  0.298868373409538      -0.143320129329783       0.409733498276222     
  -1.34414959294353      -5.726104286960546E-003  0.129104364346260     
  0.461158312976062      -0.931885328683096      -0.274115485348055     
  0.621985645044591      -3.541197452365029E-002 -0.860323731381029     
  0.982573712191413       0.211169006072242        1.02898957676148     
 -0.436829801546731       0.583615431882873       0.447355793618229     
 -0.722163977189379      -8.796883842047341E-002 -0.335805081699214     
  0.475955532405154      -0.107966863219284        1.30996138725316     
  0.403301053709504       0.385463444538572      -0.229535932063701     
  0.738129691299407      -4.574954923183099E-002  7.654449414345380E-003
  1.917193768228052E-002  0.670384678038238      -0.213143586162714     
  0.462118629812263       0.611110583699909       5.889338598731545E-002
   1.33495427119553      -0.428112140527966        1.45674696274687     
 -0.337811634103497        1.19529796199871       0.249823880185695     
 -0.978813103273247      -0.133601804300941      -8.728236818028901E-002
  3.389326671207022E-002 -0.822618523294683       2.247045998708338E-002
  0.868609070273810       7.770599099444155E-002 -0.276259106606899     
 -0.737853756589595      -0.327192304235180      -0.550037497814107     
 -0.230335240886011      -0.995177906195682      -0.299568473037390     
 -3.618798974770961E-002  0.286590835904859       0.547434955555629     
 -0.406162760109669        1.44445806553893       0.991956638654239     
   1.11856266397425      -0.479826411706566      -0.481796666113673     
  0.645796911327171      -0.125330009768674       4.828187916284460E-002
  4.500499346023715E-002 -0.165229554856337      -0.748033953016435     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.645199395455396       -16.8319713913720       0.698667833509238     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.847906024221666      -0.994882731664819        10.2677292114671     
**************************************************
     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
--------------------------------------------------
  2.743309439336888E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99047534202240      -3.694204537932389E-002  7.557453037051562E-002
  3.850660510977757E-002   7.81320447942303      -0.202039253716580     
 -1.596684629785514E-002 -1.640256296987574E-002   7.85876847873082     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.896720309380548        2.85130255379273        6.93599049953528     
   5.03232783864867        2.86597762183315        7.09819822212745     
   1.00532320456212        6.77929038778422        6.99527042435750     
   1.39217016635195        2.95434886105193        3.15837776242374     
   4.96855762341622        6.81776400727831        7.13013818497954     
   5.21547926667428        3.11241020496664        3.13764756062609     
   1.15702577991435        6.93200543679687        3.15696200611327     
   5.27693259335276        6.82521221752024        3.23633197392247     
   3.08669305485478        4.81296077969519        1.12733093131808     
   7.07231251248190        4.81234370955974        1.37644865777651     
   3.07969685574403       0.905349503228300        1.26007295263692     
   6.96347934559658       0.869401323393224        1.33684512082634     
   3.14469851238358        4.70022519369807        5.08930163964538     
   7.10733235316144        4.80448267726232        5.17379176460114     
   2.93675324362371       0.837243265503341        5.22152220911260     
   7.01738091516011       0.918382670469768        5.32195878534456     
   3.47462669578790        4.63594000186567        7.20900096183150     
   3.29202870849068        2.80456024057777        1.57009933107716     
   1.17241952024147        4.47378603950112       0.918884330870352     
   6.61128266671576        5.00989103453570        7.48777294121946     
   6.89032199816195        2.89332084920466        1.12419024753845     
   5.00967934344573        4.90497756297346        1.66466860915069     
   2.57398199458574        1.08318050019006        7.20524283677328     
   2.93200511827598        6.75362323809011       0.865395283855512     
  0.961308811093976        1.01898891324703        1.68398800127500     
   7.27428374655006       0.690119676904881        7.27163041497100     
   7.16350447688749        6.75386309763773        1.44391936862862     
   5.12731357911251       0.826259907931860        1.05695857532077     
   2.81087915832721        5.04615650977840        3.22069479902516     
   3.06699098211608        2.80608821081184        5.01260804595790     
   1.14800825721453        4.63293961495693        5.39702437463026     
   7.48132450182291        4.48223396846239        3.19617809384349     
   6.93516057852376        2.86430451289687        5.54706308166354     
   5.18198459171211        4.96745963318367        4.89619783891302     
   3.31283667862648       0.498336180185218        3.37512456324205     
   2.71772258391052        6.82975348202181        5.32234638150320     
  0.935347231148328        1.10650776963897        4.92758879522318     
   6.57086072677405       0.988006108569200        3.36926982195581     
   7.36194200976116        6.68608550529497        4.83486279725316     
   5.11178526438538       0.502296930426072        5.53848766008993     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.667593690174     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.336383487842740      -0.253741500948068        1.29561717839304     
  0.466210510313769      -2.710354079320328E-002  0.846632143072689     
  0.177062610216004      -0.204033600643538       0.502987167274399     
  -1.13845957909683      -1.723255611236577E-002 -0.573603160274269     
  0.159984216972979       -1.09261643834105       6.467261370185923E-002
  7.918210891099428E-002  -1.44489429019878       8.764947501654950E-002
  0.171640392768178      -0.400310509732071      -0.677955688338766     
 -0.652999513638925       0.426603197176052      -0.113156241042669     
 -0.321543882028543       6.691730370342222E-002   2.07337869353498     
  0.584536281941666      -0.457997851816873      -0.629318469653980     
 -0.606474963485164      -0.265536175040972       0.792017285597125     
   1.71441859409864       0.929304075526121        1.10981528209990     
 -0.341747795446617        1.98947209979443       0.870510798510260     
  0.713593864062239      -6.435253082911103E-002  0.311706282612224     
  0.844625842280326       0.534073659987637       0.484364396372615     
 -0.227116027969923      -0.856784222296826       -1.00051309951497     
  0.326322976077738      -0.348102524800555       -1.79663812791109     
  0.222269903781477       0.467093514970349      -3.825298644696937E-002
 -0.281102724282115       0.762944495281916      -0.250243076141427     
  0.177405716782590       0.175146819024988       -2.67241828200124     
 -0.581368368358033      -0.674955928493463      -0.262327305683965     
  0.428618805839750       0.397433226885692       8.576280832475106E-002
  0.464008164597074       0.174364492800238      -0.804800608362342     
 -8.698715314126380E-002  0.164761636336079      -0.250922656498139     
  0.138213446630784      -5.744660143199915E-002 -3.897704752661675E-002
  0.377805275367722      -0.272696143084969      -3.940707242111226E-003
  0.323200604713680      -0.176568430733626       0.521083381114530     
  -1.22502842399017      -0.157012493265330      -0.508497336079674     
 -8.414693844381167E-002 -0.264916914354472      -0.976980155111716     
   1.05118152132561       -1.41800873545479      -5.637874386072415E-002
  -1.10252664361686       0.218972432823019       0.451488734257615     
 -0.329439977042126       4.794205508074120E-002  0.180622078404767     
 -0.797223410473460       0.534695508813621       0.129464413014487     
 -0.492225260704040      -0.238184717522293       4.280901990128699E-002
 -0.413527697291935       0.381503282299900      -0.200067709408970     
  0.263171946558350      -0.400572243408297       0.311033876621776     
 -0.104430806478060       0.150187939386144      -0.116125550785643     
  0.224772726252709       0.753606506814225      -0.435622200261656     
 -5.442563255639916E-002  0.115411252333763       0.565707595895549     
 -0.387581038251002       0.749634935706313       0.652749744426867     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.08447394041573        28.1202481879637        26.3069102720362     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.942873147089982        18.7135255090245       -7.55385315892895     
**************************************************
     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
--------------------------------------------------
  2.795027171683504E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99385936979514      -4.039045862077972E-002  7.899332874026350E-002
  3.850735480478926E-002   7.81137426577933      -0.206824722966227     
 -1.596211957522968E-002 -1.639770726049153E-002   7.85644201938821     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.889484811800419        2.84749879556848        6.92805250935060     
   5.02823698013423        2.85830292225187        7.09281784413733     
  0.988519736574366        6.77670007465252        6.99155621182049     
   1.38050065712227        2.94901296150925        3.15420098028593     
   4.97075562995779        6.82932388306226        7.11491796633230     
   5.20157792813004        3.11765993767746        3.13367647642242     
   1.14528089225514        6.93347530479257        3.15363228210170     
   5.28855535606323        6.82582074091729        3.24250214679543     
   3.10439552195858        4.81379945360135        1.12196181395009     
   7.06794469153810        4.79729441057973        1.39400566534289     
   3.06798056350472       0.888790261388563        1.24755029642717     
   6.95867600697749       0.859169454480076        1.33528154422125     
   3.14387681691417        4.68187489837118        5.09857893892404     
   7.10959126887752        4.81480869507155        5.15655569716833     
   2.96083393000527       0.844838617757148        5.23316831259191     
   7.02109585616587       0.911510148764863        5.33307634055483     
   3.48757635612206        4.64417791648737        7.18771563659392     
   3.30357994786506        2.82595373500890        1.55671093753525     
   1.13173623783341        4.50504368906451       0.908318111670795     
   6.64489930402074        5.01644791358956        7.50376039958923     
   6.85598109516081        2.87528638708914        1.08972106187966     
   5.01490440368233        4.88402313615853        1.64117278950786     
   2.59047659033941        1.06730312226086        7.19997668070829     
   2.93861578095895        6.79308683851084       0.896335419560464     
  0.928006227780755        1.03613969290367        1.67168747607147     
   7.31957154999214       0.687856710253948        7.25143298857391     
   7.17699651796310        6.69999613448877        1.44790017145379     
   5.12089175587470       0.836825497775415        1.07036683345965     
   2.84427704036845        5.05147787813251        3.18143590779670     
   3.07881387208264        2.78047136392418        5.01992951859387     
   1.15324492301849        4.68711531337277        5.38242262880054     
   7.48327069886783        4.48651785784317        3.16101010476843     
   6.94136084578216        2.85030482440578        5.58051303644165     
   5.17417411857391        5.03883168827184        4.92874362923829     
   3.28332500352315       0.512557705787260        3.38911528818178     
   2.73812739699366        6.80691461963807        5.35533367097231     
  0.961928464879670        1.07210795504571        4.90069313182357     
   6.56718313269152       0.997868064418358        3.34630273985567     
   7.41390557851006        6.73277272550949        4.83460491375608     
   5.12364978501791       0.540396721496146        5.53141142249760     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.571604648452     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.399630181254753      -3.332397976212877E-002   1.38277723331505     
  0.477240421696779       6.839009912872573E-002   1.01784434547147     
  0.387850432895314      -0.415376778571257       0.516428152002706     
 -0.866588776870763       7.218461053414445E-003 -0.659094489586214     
  4.501014849337714E-002  -1.29002541048643       0.118394068818986     
  6.749645175830593E-003  -1.51445932574478       2.659646405876895E-002
  0.550921000609600      -0.471160749797115      -0.773916575352263     
 -0.891796892815439       0.522793706933495      -0.303758465285997     
 -0.687942819693335       0.211573297244372        1.97485381840621     
  0.572183871001822      -0.529024304011815       -1.64574665233626     
 -0.471181391915367       0.343698870692043        1.00482667101748     
   1.69045315319827       0.905677791483026        1.06631178257472     
 -0.385360559283132        2.29677268046266       0.572155849504673     
  0.767495422808571       5.172057301161342E-002  0.539114929059545     
  0.485251821006333      -8.340305976045384E-002  0.408194902332139     
  0.160231059498131      -0.719432873722037       -1.36118042292312     
  0.202807577919888      -0.307841598000921       -1.45086334293772     
 -7.683177865267095E-003  2.326389822709194E-002 -3.673271211883155E-002
  4.315931862399246E-002  0.548225043091395      -0.250767093033144     
  1.015182280030975E-002  0.223070804879312       -2.94477845125560     
 -0.435088143179980      -0.443018189085595      -9.853310674492063E-002
  0.668079854700486       0.553172868011441       0.238191916711167     
  0.404787091326711       0.384764014905362      -0.759583726277148     
 -3.964490997658500E-002 -0.429079381522257      -0.448138197193011     
  0.276042516612619      -3.798398233950406E-002 -4.289999673534345E-002
  6.437788806320548E-002 -0.263483153926174       0.332789066644841     
  0.227024373566210       0.557324883510792       0.678099654374834     
  -1.09790215303514      -0.354200700119530      -0.663200706799878     
 -0.178438869404140      -0.428958412476697      -0.496355825738692     
  0.956789571890764      -0.956244352721624      -9.734052545873327E-002
  -1.09750323412344      -0.311729668707124       0.375224592454035     
 -0.320154281476930      -0.171557259319229        1.09529354983030     
 -0.714385789616763       0.594012076869175      -0.179232758708557     
 -0.299122180598505      -0.509520598460294      -0.131291814483734     
 -0.156675936689324       0.302826884778673      -0.279638393061706     
  0.456319226133742       2.825500592032682E-002  0.122612783853355     
 -0.327814771646317       0.577546130087691       5.045602357783670E-002
  0.209175350045770       0.721697830697782      -0.191864681816022     
 -0.563620764635852      -0.242275928209975       0.600331188208634     
 -0.457410853362255       0.593496389944116       0.724053159973794     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.24975438649668        24.4521812608747        27.7243360796901     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.70391623833431        17.4420008072822       -6.46239264487193     
**************************************************
     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
--------------------------------------------------
  2.795027171683504E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99822208809378      -4.270967032654213E-002  8.223211608622569E-002
  3.851090385884293E-002   7.81109600524146      -0.209251522358007     
 -1.595734798126754E-002 -1.639280545528548E-002   7.85409347469087     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.883978993830343        2.84475119003461        6.92528595539260     
   5.02487169700980        2.85159975477626        7.09104879219908     
  0.971273811354244        6.77311910551616        6.99087211796097     
   1.36857994655626        2.94582090410221        3.15022385219840     
   4.97401467311598        6.84110570155244        7.10300070067519     
   5.18930886606097        3.12141796289983        3.12977178926693     
   1.13538715818627        6.93546349384999        3.15078710941157     
   5.29940257523940        6.82979315286277        3.25118628124563     
   3.11899979052488        4.81607884698295        1.12612452343409     
   7.06717202094486        4.78241438534983        1.40619532930073     
   3.05646055445038       0.874772479475157        1.24045732866938     
   6.96017147151345       0.853093418439467        1.33840606460386     
   3.14188234414653        4.67288576572177        5.11088836495738     
   7.11878874416673        4.82589756573242        5.14023239143585     
   2.98563559542251       0.852335656623351        5.24677396024058     
   7.02675009264012       0.902646516139629        5.33836091916519     
   3.50181613845749        4.65039417704788        7.14863761147605     
   3.31577696942319        2.84849388172390        1.54454994316330     
   1.09075912778984        4.54318480436049       0.894267348021499     
   6.68331162722563        5.02947372474691        7.48413106141660     
   6.81895157204083        2.85305533504762        1.05753510099840     
   5.02958799667874        4.87187137011477        1.62069516780153     
   2.61471626342587        1.05700197434644        7.18776546384560     
   2.94535079011830        6.83092328135124       0.920972230917085     
  0.895022561163218        1.05343195484888        1.66177012421768     
   7.36246681678862       0.681964606339308        7.23449646545098     
   7.19295149454479        6.65998627834833        1.46474523690550     
   5.09996364860445       0.843193077677599        1.07395283632018     
   2.87524297481978        5.04892326225032        3.13696184582009     
   3.10487822266747        2.75169236876777        5.02427170101578     
   1.14368165011538        4.73755581757186        5.37412813862348     
   7.47948052199648        4.49023372449023        3.13939213470942     
   6.93797419270927        2.84129369913626        5.60992734921572     
   5.15877110062353        5.10370431405244        4.96166901433670     
   3.25430155437363       0.528993889936502        3.39686432790603     
   2.76638420195532        6.77757889794048        5.39200551415554     
  0.982249030496646        1.04522550877142        4.87307336980000     
   6.56553653989686        1.01857077656782        3.32276268015222     
   7.45666084707488        6.77731711284324        4.84611825530210     
   5.12830624716548       0.586939107818574        5.53781986288310     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.456076754192     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.351855360055185       0.125398524723909        1.39556739661542     
  0.455296281961441       0.134965731479697        1.08521324525876     
  0.589633871469387      -0.639511444922103       0.509484287451911     
 -0.604929863636479      -4.570957117182029E-002 -0.657720864568295     
 -8.199650068223301E-002  -1.50093114713272       0.107465004792030     
 -8.377022363846043E-002  -1.57031172787915       1.070830331114977E-002
  0.873004703837678      -0.506768000976352      -0.824673590308872     
  -1.08892361580845       0.583715080660975      -0.442060720773255     
 -0.802388106658286       0.319468509575817        1.44139970247575     
  0.450322633822271      -0.454654491736654       -2.89075971924898     
 -0.296661795112228       0.968757403896590        1.08822798694368     
   1.32711745789090       0.877780514420308       0.894323659027264     
 -0.403268069498874        2.41020982287006       0.354798002243288     
  0.532112960497990       0.102368009641892       0.825669452615803     
  0.171001805660728      -0.647607581560522       0.277999186019828     
  0.395311639622396      -0.411426892368123       -1.50235062963511     
 -1.666868963255861E-002 -0.267953081354964      -0.690244364938179     
 -0.259247447730706      -0.355964215732942      -4.062192580859051E-002
  0.297306618943216       0.284286607928611      -0.199461662633936     
 -1.687003492817692E-002  0.220402114894008       -2.61105646835175     
 -0.211289445868447      -0.119276455013053       4.737308878361105E-002
  0.808004428546681       0.678015919243002       0.308102273418870     
  0.279771798509051       0.552534956312471      -0.572997560526317     
 -7.408663228939234E-002  -1.05061749066092      -0.564053736206065     
  0.488735560773605      -1.011155410754416E-002 -4.660540978010674E-002
 -0.183008807129280      -0.194500213635269       0.620344668579197     
  0.128093777815567        1.07073880418174       0.769613081960816     
 -0.713168384945633      -0.491957992576844      -0.673545041531179     
 -0.312350218666819      -0.491042230370400       3.285309425352397E-002
  0.785219130236227      -0.258452652304404      -0.193999246341415     
 -0.915007674260759      -0.788948460372425       0.240837099400215     
 -0.248582678826981      -0.367347248790348        1.80763388964995     
 -0.521079880911006       0.470863016237288      -0.436982459152863     
  1.183602961623490E-002 -0.685712849824299      -0.380546198940403     
  5.994803527989655E-002  0.189464222284772      -0.327107517414846     
  0.554567020670546       0.424433319855861      -9.724191083136838E-002
 -0.424856514647052       0.952157969339424       0.184998213719580     
  0.162392061044319       0.594791521380928       4.262970932537704E-002
 -0.979841427834460      -0.490154326291803       0.511159219108470     
 -0.417726096920406       0.402475031359122       0.634602969401103     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.46902872299138        22.6608454461076        25.9364704027204     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.95811336891162        16.6326440146865       -5.47870038809560     
**************************************************
     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
--------------------------------------------------
  2.795027171683504E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16533801870714      -2.269840183962448E-002  0.118083056888921     
  3.898215118665175E-002   7.97777531980640      -4.032040609077858E-002
 -1.592732935279639E-002 -1.636196765333393E-002   7.83931851871291     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.962592629507018        2.83820713693460        7.14965170735426     
   4.97959473816382        2.79897423737988        7.25108798387203     
  0.976131075601855        6.81425078944117        7.26997813282635     
   1.15145204550412        3.02595958356771        3.14412721939020     
   5.06874886397899        6.91507261906223        7.13847523902404     
   5.09218958243298        3.14815287547662        3.20218608258711     
   1.23586003191771        7.01677461593200        3.19710266917693     
   5.33124874108317        7.12013125276070        3.32077285501129     
   3.08482109907651        5.05959772989481        1.34012638209522     
   7.18899082020439        5.07026567476316        1.29364304249919     
   3.14885080506013       0.944729515982469        1.26959490171793     
   7.16958002582119        1.06251139841846        1.38958847304984     
   3.12618177884636        5.01718146630233        5.23451572310813     
   7.21590814184587        4.91587865071711        5.15826511725035     
   3.16510666118826        1.18023793722559        5.19176042811760     
   7.21378664663553        1.18390330226316        5.24708870369330     
   3.51756141373226        4.73523774831336        7.09988589315816     
   3.35834218748912        3.02572486353499        1.81448889171378     
   1.02185630450983        4.74828508283752       0.940158486156715     
   6.93134195154391        5.55324890273184        7.23029762470615     
   6.98297487974304        2.92012033198439       0.963221427222312     
   5.11038422928364        5.29477933454534        1.50005265553695     
   3.01764285177877        1.39935011674660        7.15303719411284     
   2.80599509677884        7.02030509559794       0.994440512109675     
   1.17928407002903        1.24549036902763        1.62654203978944     
   7.48662573406829       0.619225932168858        7.30717907714143     
   7.50782084359227        7.07717268658519        1.63674909245815     
   4.99662048714324       0.846902874935691        1.14688232397565     
   2.72730442470919        5.38618235549516        3.15681711207967     
   3.33575781806555        2.94948244800712        4.95405989790102     
  0.980261730501842        4.85742338880533        5.60274555517058     
   7.61009748267755        4.56362654337615        3.17573145866993     
   6.95541152686825        3.05873991169506        6.00803151243800     
   5.13634866421120        5.10872520919080        4.81394270796923     
   3.44328487152285       0.668548090459285        3.35366454776320     
   2.90826101197678        7.03128424299981        5.57621238434300     
   1.04484356933268        1.32137317105244        4.93628891886742     
   6.85551127129434        1.45591782895349        3.24566358748598     
   7.43175185302767        6.96333862937332        4.71974930276421     
   5.26406080189936       0.853207413078651        5.52141903204875     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.585578858001     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.799324868554235       0.358275526994093      -9.736984513359016E-002
  0.862890309011854       0.652163407433790       6.386991945726689E-002
 -0.542641404798658       0.152128442788427       -1.30061594100928     
  0.268743705096118      -2.333563690241210E-002  9.703405987212385E-002
 -0.107521282598803       2.400572624101705E-002  9.771178904222073E-002
   1.17929980156445      -3.230708105681617E-002  0.378215893808673     
  -1.27298044805753        1.58295857781645       0.646386481508845     
  0.643249852683083       5.051023759686325E-002 -9.799703879999998E-003
  0.519921290767832      -0.471290918450077       -1.42668753028298     
 -0.158053472356398      -0.527817716066509      -8.516918896550141E-002
  -1.07228840754054       0.772966410339178        1.02479328953369     
  0.353855479502794      -0.538076448820225      -0.635634210485660     
 -0.437105415684045       0.328645850438778      -6.248788368767482E-002
  8.315417746687588E-002  0.741269865307266        1.17892444289850     
 -0.590096217188768       -2.95528008397287       0.353952070229409     
 -9.302449736526634E-002  -1.21030179058042       0.405695427549381     
 -0.303439466020397       0.146056025816195       0.993341868822570     
 -0.719014821912347       0.395167682836565       -1.21186811552528     
  0.616215694865087       0.128972088150772      -0.277421595423000     
  2.443443487843218E-002 -0.326192023815266       0.117860151384250     
 -0.155172563506349       0.436562409720410       0.163089418053061     
  0.398242268356185       2.237245020377579E-002  0.610218441015041     
 -0.628483392000857       8.663284803742700E-002 -2.740597893721939E-002
  0.385991927541606      -0.481470163121675      -2.341860921235006E-002
  0.214773818677993      -2.957254822168410E-002 -0.594701090306237     
  0.224704129588784       0.398956645046968       0.265244497669347     
 -0.265620202346799      -0.109923247546515       0.544371235017654     
  0.980359087589995      -0.537241709909104      -0.476483464044601     
  0.673016395860019       -1.24189101155443        1.32641432248437     
  1.040503790577710E-002   1.42953186059103      -0.542708479800771     
  0.345357073779548      -0.452288688766662      -0.578381478360716     
 -0.968786871907354       0.296542990080756       0.580674931437748     
  0.628688515670209       0.334856623031582       -1.63562648823075     
  0.642088513822855       0.319836821580241      -0.145810477365770     
 -0.283492708468529       9.718121271705042E-002  6.075714527933689E-002
  0.336975827399880       0.255872868140664      -0.218039013528721     
 -0.471848019031490       0.382853524897227       2.648450781435051E-002
 -7.028459089604099E-002 -8.184578859312254E-002  0.334653586715643     
 -0.414755183956339      -0.351853798433809       0.102495805198296     
 -4.205309204369227E-002 -6.429620807979182E-002 -9.105973445048680E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -61.7479606000633       -44.6907497458945       -23.1458242686014     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.24994421476338        5.51872842053460       -4.01027584601287     
**************************************************
     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
--------------------------------------------------
  2.795027171683504E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17057687968329      -2.282427340517405E-002  0.120784151808865     
  3.900406683003922E-002   7.98855224246341      -2.516666322412089E-002
 -1.592350612094424E-002 -1.635804008993575E-002   7.83743675111690     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.969838356961587        2.83956772614882        7.16293635110042     
   4.97507957796380        2.79517145858866        7.26230941875217     
  0.980457992829571        6.82504879896927        7.27995361931765     
   1.13527492813678        3.03998812472350        3.15428349570293     
   5.06785545886177        6.91740381303113        7.15291667430208     
   5.09635539483650        3.15418970467131        3.21558212170136     
   1.24141007297288        7.02968969273253        3.21026915395701     
   5.33287046851156        7.13207051666000        3.32069909096210     
   3.07664571950016        5.08558734527945        1.32534326467956     
   7.17587041177842        5.09535121688583        1.35555877062498     
   3.15247357210718       0.948804621012723        1.27384315079543     
   7.18504920420356        1.06265497069414        1.36612883936930     
   3.11968319486201        5.00875861306648        5.21936094466821     
   7.22565883940284        4.92922608311033        5.15222791340749     
   3.14970845683022        1.18655377875385        5.18869550571335     
   7.20831397664769        1.16959358708155        5.26384244895630     
   3.52463664679927        4.75727760742102        7.11094667081920     
   3.35813662656180        3.02392250793335        1.82203099796414     
   1.04989444693057        4.77036056229611       0.945654255570987     
   6.93926053007386        5.52193488509594        7.19990923608508     
   6.98783401618967        2.93707357862453       0.947467001227165     
   5.10783213708353        5.27276562284960        1.52370575023643     
   3.04528106016930        1.38749392528322        7.14821256488723     
   2.85071291003156        7.01318685907563        1.01449845860999     
   1.19021145474343        1.28824121822534        1.62974247051252     
   7.49117049158704       0.620885724437847        7.29793350917394     
   7.49053903180307        7.05586469094494        1.61501948062743     
   5.02452514252738       0.857584421992681        1.14490685772184     
   2.78109461461939        5.35442816522784        3.19184803366278     
   3.28857794378637        2.96295130725068        4.95458370286183     
  0.972404452075990        4.86130277925319        5.61612000474134     
   7.60573669274303        4.61221414006386        3.14365552763171     
   6.95368856818058        3.04163281456754        6.01935458341959     
   5.12833936908370        5.14722049702868        4.80982165690639     
   3.44950462822661       0.693740913504838        3.37916999403131     
   2.89703931218785        7.05655143302887        5.58534256136933     
   1.03302588230423        1.33272001322169        4.94609675823380     
   6.87286891856775        1.47092800690537        3.25202698960770     
   7.41816322429547        6.95200229577540        4.74625748689697     
   5.25369572832501       0.876731599530643        5.50092721093808     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.562560547995     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.893669206288211       0.511531082796062      -0.206191306708055     
   1.00057793869206       0.852525231326646       3.905621538191224E-002
 -0.597055515334999      -0.100203380861912       -1.39030516980767     
  0.411297286483484      -2.611886080596198E-002  0.109888451911133     
  3.102377801852779E-002 -0.125425568335250      -8.646924393940898E-002
  0.888570221834639      -4.259231513149871E-002  0.300018763241765     
 -0.960180982610116        1.17219196996936       0.756887830806264     
  0.496520180254309       0.101378057241668       0.125803529186345     
  0.677314683332649      -0.950894005006430      -0.945204205100360     
 -0.106667748086744      -0.697040123489328       -1.40552976058986     
 -0.722068612205986       0.927701602239673        1.01347810905848     
  7.963303763319692E-002 -0.249467270418169      -0.289651170502634     
 -0.306996998657144       0.491307092060723       0.196466546590382     
 -0.129852004076709       0.686727466087163        1.59990095497092     
 -0.444775973908904       -2.88793457825437       0.515309391697905     
 -0.124272601572246      -0.955009840431976       0.293436993287490     
 -0.326731318819719       0.128908550335333       0.793039743176865     
 -0.656170798404533       0.394345479344965       -1.22265956837004     
  0.549039511672064       0.160559781560120      -0.173863978514822     
 -0.115648484749373      -2.641779709349384E-002  0.501760552887365     
 -2.499710255676323E-002  0.271236937750328       0.379883646864694     
  0.406763293402593       0.164014004830061       0.535064929842001     
 -0.838389325156122       8.834810668360535E-002 -5.374304492885481E-002
  0.109477483312881      -0.145844013241940      -2.487979799135400E-003
  7.286383140187151E-002 -0.434964561752921      -0.680540099839921     
  0.280837791342282       0.301921700099350       0.299321800537445     
 -6.101231305403660E-002  0.256145714407112       0.739812860551082     
  0.722187335556987      -0.614627746921730      -0.384003752355179     
  4.907627725350151E-002 -0.632108877134569       0.968241647294005     
  0.117346366869167        1.32959896654115      -0.514489769261349     
  0.463728517816212      -0.409577909429174      -0.715078894066894     
 -0.758092522081271       7.736090680654502E-002   1.25086376454431     
  0.670140072526704       0.382219206354324       -1.80695579023415     
  0.680258321631401       0.132314763606438      -0.120451633199926     
 -0.321559338381890      -9.081836008864122E-002 -0.203186034405784     
  0.232853577609378       0.198647077724232      -0.254567323845659     
 -0.427200962160042       0.239548558159419      -1.803181192634999E-002
  2.028473457927004E-002 -0.173908576758619       0.133125113200837     
 -0.165590265616804      -0.118099298563950      -0.156242295412236     
  3.779364090512331E-002 -0.186122734081202       8.313123001337390E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -69.8064704828446       -50.3690253711023       -27.0920454475522     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.41448017869960        3.12211743203592       -4.12408448717588     
**************************************************
     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
--------------------------------------------------
  2.795027171683504E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17364918689069      -2.347501158128616E-002  0.123051250223183     
  3.902535082177030E-002   7.99917628033562      -1.006923066117479E-002
 -1.591724817565449E-002 -1.635161137259901E-002   7.83435663483935     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.977496528864987        2.84162562013058        7.17491227085320     
   4.97110870244138        2.79230740964103        7.27187822675902     
  0.984119183339009        6.83431574052910        7.28706298458333     
   1.12045911130548        3.05385260822516        3.16402776786482     
   5.06527980385103        6.91920738036984        7.16584106620673     
   5.10124260422915        3.15994252178430        3.22832335050863     
   1.24492742048847        7.04407836379768        3.22346946040175     
   5.33456834907158        7.14352363695377        3.31918465369665     
   3.07116144296789        5.10701667023996        1.30515986633207     
   7.16248953008558        5.11702551479806        1.41223730858410     
   3.15355634123791       0.957001057067494        1.28202045530959     
   7.20208881981366        1.06210896607542        1.34084396089373     
   3.11038102532784        5.00188282688743        5.20447653293130     
   7.23198892753316        4.94590747151512        5.15004088537331     
   3.13218007516890        1.18081047768006        5.18891428992716     
   7.20134093875191        1.14970849152934        5.28034341346519     
   3.52504416168929        4.78071556721042        7.12887624020133     
   3.34750739740580        3.02687608931383        1.80794848786908     
   1.08140968423962        4.79193751077734       0.943779960993083     
   6.94131389095278        5.48935073545902        7.17513894872444     
   6.99231486994835        2.95786100341739       0.938816307541790     
   5.11181355445778        5.25002027511788        1.55213728662437     
   3.06081792542534        1.37429144906096        7.14008739620257     
   2.89294915203657        7.00813969209537        1.03436532785306     
   1.20041313320241        1.32621493201170        1.62162139846528     
   7.49917479710233       0.626419669592877        7.29007006345866     
   7.46964588247753        7.04069699827099        1.60276570085581     
   5.06387888043945       0.857285379642730        1.13732232574787     
   2.83324063423595        5.31418266933134        3.24047440850250     
   3.24273702189660        3.00042894497244        4.94834302109199     
  0.971592079408943        4.85684584773138        5.61676970046310     
   7.58740637989113        4.66243359910727        3.12843482015286     
   6.95995038851335        3.02631699878297        6.00425179501609     
   5.12880361729355        5.18328350197247        4.80255850838399     
   3.45064855022666       0.712688385723847        3.40055528648899     
   2.88897169248986        7.08095764596266        5.58953407140253     
   1.01562072882974        1.34365306437326        4.95718291968446     
   6.89048255857976        1.48224843436643        3.26267021631083     
   7.39646695031340        6.94369997507194        4.76981347040318     
   5.24499588528028       0.895059554865848        5.48192220949041     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.495345440839     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.936003341670644       0.633665331298727      -0.343739415334942     
   1.12195817794733       0.979654882185338      -4.002900440358570E-002
 -0.599866908171586      -0.315426000252059       -1.42808172938337     
  0.514920686053515      -3.340749456601316E-002  0.156955885271665     
  0.132738442700006      -0.219789388943031      -0.229216181132427     
  0.526779934926728      -3.494799353578945E-002  0.211480937503163     
 -0.668992648035084       0.828273558455414       0.844315951352531     
  0.355681150303619       0.130323267403406       0.217428528764960     
  0.834279065714866       -1.41650044404387      -0.341007020054630     
 -0.205540886242815      -0.862211765585514       -2.72302741520942     
 -0.335641464939172       0.983144475130971       0.935470421004420     
 -0.197242801645146       5.483987586235649E-003  0.118262026058572     
 -0.119874570067004       0.598583338973511       0.506091654039312     
 -0.323683787532631       0.577635511304887        1.92969404961539     
 -0.268239253622703       -2.31207657898881       0.601024828048679     
 -0.135685266168509      -0.669285953900176       0.138885765288000     
 -0.300307799512622       0.106677763731959       0.473399133430444     
 -0.443337658228542       0.328345535832112       -1.10918618431769     
  0.377045713805754       0.214701194369698      -1.314643844486251E-002
 -0.188735070521593       0.264947901379446       0.638753337983873     
  7.652709296067184E-002  0.117272420082941       0.519255014665813     
  0.370637355220955       0.286275857627758       0.433894147190153     
 -0.925849655945776       0.112468458612449      -6.766009263293918E-002
 -0.144854688974716       0.218589427526374       1.702146475864317E-002
 -0.107372715893950      -0.744101532128683      -0.675676755585714     
  0.325223423463715       0.191019124571329       0.251411262377135     
  0.153637225418327       0.596164253223331       0.843001814493383     
  0.357002767934493      -0.600437818318137      -0.294561067556507     
 -0.533477425616470      -6.860031970482189E-002  0.361553004532272     
  0.201383999174108       0.717196869767361      -0.404434937200771     
  0.489945657292023      -0.265065814992318      -0.776531272844243     
 -0.368748664588144      -0.250419321964615        2.07329524610009     
  0.576418183146746       0.395966385408507       -1.78776440236569     
  0.681846360475836      -3.430263643850238E-002 -1.980007603402032E-002
 -0.359369880660029      -0.224113840881729      -0.478625743572140     
  0.112603630078650       5.879651682828489E-002 -0.260807108535918     
 -0.370180421202414       7.959639978074834E-002 -9.640886716076280E-002
  8.617512255033836E-002 -0.229417288856595      -5.414162200187801E-002
  0.112994949117514       0.129568572850671      -0.325855092997026     
  0.127751013092024      -0.272681040116911       0.200823101580792     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -76.5239612181459       -56.7401656755397       -28.7273615678951     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  9.926644993936523E-002  2.432089534189707E-002  -4.00862107459989     
**************************************************
     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
--------------------------------------------------
  2.765651176300328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75575177559229      -9.734335273818362E-002 -8.072876268398786E-002
  3.840442337476106E-002   7.88440813297040       2.025579221585190E-002
 -1.639331670804825E-002 -1.684067126329799E-002   8.06867418965231     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.393244370612900        2.20197443262200        7.79541989556043     
   4.22345390269597        2.17227274555564      -3.344100774457710E-002
  0.311440565029377        6.16612363168551        7.80202493826302     
  0.443918633602435        2.10904759061854        3.88837096152995     
   4.26145309820023        6.26631047521782       4.270311009934225E-002
   4.31946804039837        2.14306360042784        3.77751254891596     
  0.328642146551870        6.18486823586660        3.93852038632351     
   4.27661180475670        5.91324034492258        3.87926837204942     
   2.28805706858564        4.24347760472872        1.81742425681125     
   6.13348929546847        4.10853006331500        1.80743665627417     
   2.22757726330391       0.225717255536602        1.97218022393555     
   6.24281646385000       0.218974720336487        1.70647539943891     
   2.31354004060361        4.28647309632084        5.84691674269567     
   6.18698248602232        4.04145425028319        5.90667426742781     
   2.20217367486606       0.302087798667972        5.82661970545304     
   6.03728887091857       0.177454633904952        5.95420865606922     
   2.63027571655167        3.84220641110899        7.75566048648734     
   2.07483928516567        2.27525097897210        2.13986790756850     
  0.288573240490054        4.42714279023920        1.54849222518135     
   5.68238037059698        4.52785871207770        7.61410982271858     
   6.27136024071117        2.08468028866048        1.26582195556991     
   4.21425354616936        3.94058366862070        2.31753656298329     
   1.92013058012665       0.560904764449955        7.83896950432507     
   2.34972822076481        6.13906519254927        1.64587411399832     
  0.336419458032717       0.124075842013977        2.25149220917842     
   6.41052337074941      -2.862867007094854E-002   7.80604391990759     
   5.96858796253965        6.14097771451562        1.99067563531083     
   4.25683896596739       0.421839401415194        1.45616067015703     
   1.91078202650917        4.53202338087615        4.06355211942783     
   2.24073029133329        2.18406698594318        5.36402322486717     
  0.482072935688962        4.03350132271950        6.31637588871757     
   6.36396245372830        3.78214711481971        3.81461047585510     
   6.16520369529310        2.10872836132394        6.03736341799732     
   4.04613770388743        4.17777169974793        5.29965643881382     
   2.55179315764697       4.466554042468556E-003   3.91170932569932     
   2.16544684064627        6.22232139077135        6.38253112652837     
  0.247003666023292       0.410176931828530        5.62755261408317     
   5.92011891289425       0.312690147961097        3.76707142849532     
   6.24326607518190        6.04729169582540        5.36800663175626     
   4.10974641376285       0.162376584677717        6.29075821448862     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.229702324868     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.256527428957853       0.553705228820258       0.491754570676004     
 -8.013761731741237E-002  0.145586804370461       -1.48103862361861     
  0.429524740782710      -0.496219326449842       0.819293691682770     
  -1.00528592268054       0.823987996067138      -4.906055089164006E-002
  -1.03160958735921       0.233337733000411      -0.860460979183728     
 -0.419910057023796      -0.610036923670352        1.03451560309157     
 -0.827636262871751       0.280394809494805      -0.556293071545310     
  0.309767790884417        1.30397384871310      -0.332168680599318     
  -1.05238837845122       -1.09324440664525       0.160986083370112     
  0.879518607521572       0.139912685483217       3.378770752421774E-004
  0.670447100770937       0.448637703290396      -0.956410887526664     
  -1.03291220110489      -0.628366395698706        1.40687580558282     
 -0.757107397622097       -1.28579392782808        1.27392292390130     
 -0.219115777174682       0.348135175228884       -2.24708273596462     
  0.619320179110015      -0.434491332275646       0.830273013685109     
  0.327926434059424      -0.206900128591166       -2.31630602664758     
  0.101481440423854       0.327529034987894       0.650649317276765     
  0.455545342488856      -0.158884618678338      -0.261137535247642     
  0.207703422222862      -6.824079163487265E-002 -0.351715282422139     
  0.477631890639120      -0.424783060594785        1.67869269235717     
  0.324239347109001        1.14903111476737       0.695885058312405     
 -0.205128619463278       0.575193622004637       -1.30224693099576     
  0.380569189471917      -0.318185577192822       2.962233698391710E-002
  0.666478920603180       0.390395795014048      -0.261051334011665     
 -0.225896277677355      -3.469891463195333E-002 -0.255401088036972     
  0.123985455777326      -0.771741658903891       0.448836667975708     
 -6.044793218085139E-002 -0.270126456884544      -0.136458701209045     
 -0.613756819228041      -0.446440078638366       0.658104296478380     
 -0.254718551465799       0.356167110814783       -1.35166188531980     
  0.677041543302583      -0.187663176673824       0.611443797874011     
  -1.34625337935386       0.964300942967385      -0.145494371977850     
  0.590073567840642      -0.112235772882606       0.363925122124819     
 -0.811841335233915       0.572379147986816       0.570274777271182     
   1.88947212461588      -0.442599335894924       0.573874280855646     
  5.362756272816080E-002 -0.662001388477988       0.466740431207237     
  0.126897449401155       4.197808790938665E-002 -0.827170373524031     
  0.759415615097226      -0.791164212311736      -1.870497480711331E-002
 -0.310873361122967       0.794996829360804      -3.809592830372337E-002
  9.564216015797468E-002 -0.148620177944777        1.01823868137572     
  0.350781502470897       0.144287820128256      -2.889606592297186E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   34.1634896665203        13.8810169291016        5.15434171593817     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.02740766074779       -9.53985661596547        4.70710424781300     
**************************************************
     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
--------------------------------------------------
  2.765651176300328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76505260610332      -9.742338794121105E-002 -0.100302121549745     
  3.839460908834694E-002   7.87646596967433       5.953520398983213E-003
 -1.639001868288216E-002 -1.683728323886771E-002   8.06705092506278     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.394204112509091        2.20502185068964        7.79106497024331     
   4.21681637652909        2.16184868735761        8.01183744836987     
  0.308818176020158        6.14913418921038        7.79789559554146     
  0.437895607294940        2.11605286629332        3.88186783577479     
   4.27237524947900        6.25672589373317       2.045867561437585E-002
   4.32327513257395        2.12938766048045        3.77264935638334     
  0.327802897444563        6.18793422205450        3.92834479538166     
   4.28159524330126        5.89614842524499        3.84671358466852     
   2.26043279626418        4.21651525967835        1.81615126776221     
   6.12998697424928        4.08662180145717        1.77203018990161     
   2.21377760089153       0.212258203024215        1.96577065713054     
   6.23801392046199       0.220714811808771        1.69706797206547     
   2.34327186092562        4.30020104462396        5.83811023782666     
   6.17839627478101        4.04034366994817        5.88504731752301     
   2.21059481401962       0.317679781687710        5.83295066620380     
   6.03995644129531       0.171596891091485        5.93583429944009     
   2.63785795233387        3.82640809434410        7.78767599151206     
   2.03561766772631        2.25747738760559        2.14649303767082     
  0.290681941170108        4.41698969127732        1.56071100213556     
   5.70284052388970        4.53410826676310        7.58365231855510     
   6.28251680572643        2.06375734117493        1.27476059940047     
   4.24326901209688        3.89600763086880        2.29109732891589     
   1.90525826411645       0.553213811610516        7.84704924508143     
   2.37584454577442        6.19042994909840        1.64211800263833     
  0.348486084139544       0.120831347487529        2.28447555005966     
   6.45565550799341      -1.389234279180315E-002   7.78448668415894     
   5.93454946767122        6.15423568187456        1.92675388117503     
   4.31114063670768       0.406112176474003        1.43760709143540     
   1.91214847096436        4.52956186954095        4.07133759203002     
   2.26614217184907        2.16168287352329        5.37228272807189     
  0.492483514201532        3.99422027682609        6.29761520597523     
   6.33290957879967        3.78240112283717        3.77419038558913     
   6.16416528555211        2.12400336202133        6.02314416757727     
   4.06506473235072        4.13572657066094        5.27392501548593     
   2.53171306085474       2.124588740546217E-002   3.89882659841492     
   2.15544274616540        6.23513544979550        6.37886723822757     
  0.223881534208878       0.436082030639053        5.62374610761487     
   5.93423688131793       0.318254343771450        3.75539005652018     
   6.20618978231448        6.06324393609579        5.34882139274319     
   4.13409786451593       0.197936775256387        6.26191511379067     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.034645010113     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.330598431484010       0.389864432836454       0.493015048473022     
 -7.624349997948646E-003 -2.853937998205879E-002  -1.34156621203363     
  0.449963802069401      -0.351627612420351       0.772693410921512     
  -1.01193010555758       0.779742843508628       0.198575267197381     
  -1.11296067722213       0.379530398037558      -0.826477820029209     
 -0.420638514712609      -0.699295488366798        1.00706891399578     
 -0.870752719369043       0.300214641197287      -0.390854674196603     
  0.256189125563800        1.22862510271751      -0.394464515261220     
 -0.490429261864493      -0.540473332525875       0.107590122534282     
  0.957288844648262       0.266907934168897       0.163302449932828     
  0.887030603744575       0.858895503015129      -0.927181394390719     
 -0.636939500529975      -0.734043737279494        1.33410880108937     
  -1.09909157832845       -1.48489770577748        1.57868119096703     
 -3.342659957556818E-002  0.269808456623713       -2.50478166332573     
  0.441590031669300      -0.514787038750820       0.646038845328205     
  0.512632418991183       0.107148528746899       -2.24043323547336     
  5.545812965147789E-002  0.538390744907127       0.390144920457411     
  0.646807736157173      -0.270069753018146      -0.350890239038707     
  1.706203798524212E-003  7.960769256543276E-002 -0.368167941024698     
  0.445966052540616      -0.477005769248643        1.92458419108929     
  0.414175213917227        1.37948061120555       0.530218093834193     
 -0.718703738917897       0.727968924594351       -1.39674478251160     
  0.558389552205075      -0.272305246582035       0.167860376263156     
  0.510507659978234      -0.601163950562091      -0.232851665369229     
 -0.786443237609562      -0.155798115412437      -0.373154270507750     
  2.986891496765835E-002 -0.826589160366362       0.480380961139722     
  0.147677651429378      -0.522211366800725       4.075116474150244E-002
  -1.13541273441357      -0.195748983574676       0.523022558200035     
 -0.212590637959668       0.415641987808903       -1.64786550500241     
  0.510430700381285      -0.368748589174542       0.551575057525306     
  -1.27003186015123        1.24928587357379      -0.189457746132742     
  0.850605315987420       5.429447052499403E-003  0.504506035589576     
 -0.858044702331415       0.358520387928618       0.586192197667534     
   1.82157183440726      -0.165596365455989       0.597901912751698     
  0.223991913753010      -0.817608626845716       0.475526937670953     
  0.183806088915047       0.286891757406607      -0.850443526526878     
  0.865014642593230      -0.914726203494264       3.485096814921394E-003
 -0.336869422991908       0.677394708192714      -9.778360659450230E-002
  0.317746430798601      -0.321538548538851       0.899895664894923     
  0.214696465292375      -4.112746297424646E-002  0.148188503241987     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   33.5701277713076        15.7101759698475        6.20437669753480     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.44681523354107       -5.79969724998000        5.41955838776395     
**************************************************
     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
--------------------------------------------------
  2.765651176300328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06847125306996      -0.205597762224493      -0.268358888668838     
  3.819111726299425E-002   7.74305818644691      -0.215174916431995     
 -1.612765509071765E-002 -1.656776004929890E-002   7.93791742620304     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.278380682521783        2.14769094043536        7.80486998755531     
   4.42029636523984        2.15845637473712        7.43321075292660     
  0.513125059551831        5.95919740190534        7.75275164996916     
  0.272797412630071        2.22885773938547        3.74953249806740     
   4.42912216003837        5.99216617149346        7.32103639798117     
   4.13292063446522        1.93153378170450        3.73802021214916     
  0.214467425739147        5.97604345985552        3.74334478973361     
   4.22226755812595        5.80702212723305        3.42450753000565     
   2.42472506149405        3.93869897566164        1.66764243560404     
   6.37497656586079        3.97626720186199        1.55406326475695     
   2.38193187450567       0.196172697895672        1.73939607019613     
   6.49604568323141       7.570812842327536E-003   1.61907684631399     
   2.34872161487952        3.97636658135146        5.68890695748965     
   6.33033269528859        3.92592142862656        5.58358410656482     
   2.28124399057394       0.174071967893317        5.79239234775687     
   6.41655416126685       1.286273784523521E-002   5.61216790182225     
   2.61671740720739        3.61556066455769        7.52440109946260     
   2.09344489237549        2.17767038930645        2.16538793947946     
  0.390422985882775        4.23000560586414        1.52050259565182     
   6.19935158950577        4.09517818256823        7.46865924906141     
   6.69146748684444        1.97878027150048        1.30325262938377     
   4.42236741226682        3.74090231412384        1.94382149060233     
   1.74233396229320       0.314112196671819        7.80874412491485     
   2.87186056634508        5.88000650394552        1.31752757247957     
  0.505628012907538        7.57682361761004        2.01505087138119     
   6.98853059631293        7.52025822929993        7.41985983627955     
   6.04827634269189        5.87208284494810        1.70880985581595     
   4.15781377829187       0.416158221967481        1.07177626475562     
   2.05926511946921        4.42093701732605        3.65384491056729     
   2.46408018295856        2.12927467251140        5.32353304969027     
  0.324974460810436        3.77506560623051        6.07564201597763     
   6.66061969013950        3.76551726681170        3.53053411629241     
   6.05064206034802        2.05254131193635        5.88493684278492     
   4.30655286112444        4.11237650690962        5.41957271635098     
   2.61341396399538        7.53372213826221        3.37683693413400     
   2.17144251357722        5.81537310168960        5.97668764651629     
  0.387291185412134       0.378830703710776        5.40215852820321     
   6.28909773041058       0.509873503643334        3.57286984054196     
   6.38468878107350        5.87557536334475        5.36869984324105     
   4.33491375820275       2.076794884331110E-004   5.84987507704213     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.729171990810     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.351697593493385      -7.057544976636260E-002 -6.108217480600533E-002
  2.418379073979241E-002 -0.618901034736682        1.34348620011064     
 -0.340378322653931      -3.579161830346885E-002 -8.273795243687911E-002
 -0.461303872356027      -0.578820161888845       0.268428872136132     
  0.126900589958120      -1.460753246064886E-002  0.679946367986158     
   1.56021035306230       7.137191478626971E-002 -0.767022519175065     
  0.480705588679423       0.488577221307999       7.190752824788930E-002
  0.287391179562763      -7.401640428091066E-002  0.165159780776201     
  8.122866009652886E-002   1.57604311829446      -0.171564535558230     
  9.283610216377708E-002  -1.11242054183228      -0.170157816117792     
 -0.832899263367582      -0.998472498037352      -0.473778107765780     
 -0.169226031585018        1.08819844550419       0.155466665538371     
 -0.807641183735354       0.407239484540149      -0.711716332040433     
  0.648111991720567       1.366266237500847E-002 -0.934769372509715     
 -0.157617159363123      -0.440977283718100      -0.267349888067963     
  0.116881500670123        1.26018805535932      -0.146578912591243     
 -0.332379051307821       0.326045190239995        1.22818869217833     
  0.132752446414070       -1.34947439601296      -0.309534772705730     
 -1.027999171496718E-002  0.485607323631403      -7.684504180216171E-002
 -0.535567621155481       0.600268089926353       0.958467124395136     
 -8.738964955815959E-002  6.214002927936989E-003  9.921900625805989E-002
 -0.598223158608445      -0.601359827453543       7.241241192269940E-002
  0.823394573331207       9.024377260968114E-002  0.409646280405810     
 -0.684571478894177      -0.207232357911649      -0.589988527401129     
 -0.382137673076116       5.996317125923758E-002 -0.410584204905444     
  -1.10943909494050       8.407444722256166E-002 -0.106663273106318     
  0.295611592449254       0.464330239323370       0.186034838166149     
  0.726008789714453      -7.404438301308787E-002  0.719822194013501     
  0.337680598086382      -0.270764625852903       0.619682691936917     
  8.199364344748032E-002 -0.222244455796289      -7.630325307695968E-003
  3.027384588899725E-002  0.610465280002959      -0.804608997393896     
  0.123573062748779       0.316216521214930       0.441606737757196     
  0.986890265264619      -0.935444278591058      -0.867191635579319     
 -5.180122549039357E-002  5.785204511420019E-002 -0.442031204891459     
   1.24633559008355       0.556252605023619       0.517853298724296     
  0.155007856205683       0.811636656691759       2.869917357912941E-002
 -0.518150772668757      -0.279778166137081       0.130206781694030     
 -0.899489614714032      -0.767822980931888      -0.290501689347138     
  0.514075673912027      -0.611070685687478      -0.704742336469427     
 -0.563883268867842      -6.707246638501856E-002  0.277739457412768     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.4852200412647        22.5511126707091       -10.3985754226432     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.91140514045260        13.5834746051492        13.9940807762848     
**************************************************
     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
--------------------------------------------------
  2.765651176300328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07529362107257      -0.201368949111956      -0.256056810580068     
  3.819554918728775E-002   7.74631533739893      -0.209510759659241     
 -1.611689164578397E-002 -1.655670288263936E-002   7.93261973499360     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.280626020762512        2.13599286438248        7.80800386551909     
   4.42438191255447        2.15184355849683        7.43466182613013     
  0.535406068961840        5.98953398976494      -0.172118032720042     
  0.267468010870213        2.21511703176552        3.75162551984333     
   4.43976378319828        5.99286555551760        7.31723293744960     
   4.14298319628508        1.93809365771270        3.73621676196092     
  0.219169324752103        5.97268504853763        3.73791908609960     
   4.22969468306980        5.81423312319214        3.44691047636800     
   2.40978964837420        3.94520007762227        1.67547505708554     
   6.36269975978311        3.97576206670117        1.54621010853002     
   2.36357905554505       0.173392967051044        1.74088991208661     
   6.50132465722331       1.447437565609370E-003   1.61803053099972     
   2.34879301116959        3.99868183573254        5.69513630956225     
   6.33023411127653        3.89192489231050        5.59615757034810     
   2.28098741187719       0.178985743169167        5.79465414146152     
   6.41310578664870       2.273424680800716E-002   5.59126095484015     
   2.58278762574990        3.67403569958903        7.58541519605973     
   2.12477065941410        2.20612328427470        2.18224070649905     
  0.412052270295886        4.21586598658751        1.50241162923855     
   6.22853465040029        4.10511424728655        7.49932088081505     
   6.67653910307434        1.99436227354302        1.33049698280812     
   4.40218858811870        3.70519505528310        1.94538745483054     
   1.76118793070930       0.343189741253028        7.75726881752425     
   2.87669457363930        5.87853365509142        1.28942954150723     
  0.486773729215612        7.58082806581021        2.04716282627898     
   6.98362557406455      -0.183834570539259        7.67918124617990     
   6.05127384364430        5.91284303094649        1.74202457567539     
   4.16372558801362       0.412274764972661        1.05438702539397     
   2.05420693783100        4.39922286111334        3.68063233809041     
   2.42338132431798        2.14572417389661        5.29401082941008     
  0.355844846469594        3.78276514777771        6.09623894774545     
   6.67079911359041        3.76584360274205        3.52588578892468     
   6.04026146526447        2.01801922802609        5.91962298092496     
   4.34001109327028        4.12560400379805        5.38670424367539     
   2.57610163694496        7.56158090065398        3.38074339227394     
   2.17911010680694        5.82357041917685        5.95822844628972     
  0.369486804218453       0.407975921594405        5.39088511878549     
   6.27464581317452       0.526382728581200        3.59457312250738     
   6.36554442138232        5.88448795219567        5.41445849809751     
   4.31249530574225      -2.606429701404629E-002   5.85235173002516     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.621760790309     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.334438422977809       0.239373218287793      -0.105022238338542     
 -0.581143572170513      -0.416600163058048        1.69033877809567     
 -0.266542875341517      -0.284985067405583      -0.318909450691283     
 -0.231273118033702      -0.400471988649202       0.185995672593256     
  6.728443122970126E-002 -4.879285122768665E-002  0.718872607327092     
   1.26143274985446       0.147303593098253      -0.819259864761624     
  0.403137990983965       0.329575191866422       0.318660105787483     
  0.123116943753409      -6.437351425201740E-002  2.749371292246476E-002
  0.258467262515794        1.64575242350974      -0.195322813886355     
  0.199198786821926      -0.955016324144347       0.179588857640609     
 -0.387538784527641      -0.543659789151441      -0.626012848136699     
 -0.295099938890157        1.52649002332479       0.412266928090642     
 -0.804360211106553      -9.709419200644906E-002 -0.541200802066568     
  0.889720663004218       0.619339605763411      -0.915026742250341     
 -0.350033443818518      -0.322996563596754      -0.505824898214891     
  9.532216369651038E-002  0.969878762586720       0.101910475361238     
  0.153124915060795      -7.281409648088383E-002  0.524702077789671     
 -0.128650096322581       -1.76415524684310      -0.335289890872603     
 -4.240608047495495E-002  0.626226836542488       8.099442149493168E-002
 -0.685511669030044       0.479331171954488       0.680315033455257     
 -1.342271024493237E-002 -0.167893495148252      -1.088448514558030E-002
 -0.506017690263400      -0.224292343582397       0.123093145992228     
  0.725743386891725      -0.125833299564477       0.870987001467298     
 -0.767579591933861      -0.133001306151214      -0.159386219078529     
 -0.288922450291970       0.117294356585550      -0.709045885986111     
  -1.11863134084933      -0.175477370390782      -0.431891158444338     
  0.221163478984972      -0.152221620128840       0.150604611210475     
  0.587287284227776      -0.139504075106650       0.797580935502107     
  0.353903314096467       5.718280188317549E-002  0.229882069328435     
  0.439859354535631      -0.155446510086427       0.250581972580489     
 -0.341628554494598       0.606627086858517      -0.864394742618387     
  8.788926355069561E-002  0.381617125604705       0.503129040628328     
   1.18060280867077      -0.682066732752492       -1.02101075106675     
 -0.450684741343737      -0.142286542673958      -0.175549253348304     
   1.49816750073176       0.199664118159966       0.609942971780841     
  6.952442751175299E-002  0.981532675519321       0.103143021955664     
 -0.420124786200845      -0.522491232318478       0.244803858440414     
 -0.908815161190434      -0.844324926457739      -0.450351470862553     
  0.687571950860209      -0.586477226668960      -0.796370320900472     
 -0.408110825632763       0.112999592455332       0.158872845345121     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.9248976048738        21.7781635300122       -10.4371514718732     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.6230005640529        10.9428175047638        13.7919731366765     
**************************************************
     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
--------------------------------------------------
  2.765651176300328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98497438203864      -4.814841421470936E-002  0.213869501223663     
  3.861241988522498E-002   7.95301101493101       8.284145370194509E-002
 -1.586988459256007E-002 -1.630295529459360E-002   7.81104461552334     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.433541500929461        2.25707230779465        7.65415872663573     
   4.51121810223526        2.02764308854982        7.84840027756653     
  0.284575026651505        6.10520778415775        7.63886831158465     
  0.181198010092571        1.93090321636342        3.86639780940099     
   4.24806167461520        5.95457380485253       0.298507900537245     
   4.12611078528146        1.87090983943686        3.95621108468459     
  5.105227565613870E-002   5.96384246768477        3.76661122166184     
   4.16588902897143        6.01469204089719        3.98759898890237     
   2.28240472625209        4.17409357731840        2.11849281214512     
   6.20106584520952        3.97234731953071        2.01868064002453     
   2.29310594044857       0.199300980244551        1.89371917459858     
   6.13760920952665      -2.472654762137548E-002   1.88809270805641     
   2.29353881501060        4.16201553633972        5.89241426564538     
   6.24592694971405        4.07501574158493        5.99810816931389     
   2.29314390455906       9.676313513868513E-002   5.88516039195316     
   6.27188428406870       1.567695827831055E-002   5.86902007191028     
   2.63061454611901        3.76658566107586        7.84326763934379     
   2.29840543386669        2.07289380499295        2.37877255335389     
  0.392961826859539        4.01026233859176        1.70254303072294     
   5.98175159479070        4.39460438946782        7.95375876583650     
   6.21273248704082        1.89599651076499        1.58107809755525     
   4.17267127877242        3.98635378740775        2.44543927755400     
   1.84252776343431       0.351172464801591        7.78439969827093     
   2.37572128622526        6.08796272646026        1.84451453521402     
  0.539224765439382       0.164183467329951        2.28018132939530     
   6.47789473680745        7.78694973577632        7.90644046058960     
   6.32092307068313        6.02995020124578        2.28629814661125     
   4.14935550030451       0.111253247185289        1.74323244838111     
   1.99545734541479        4.46245932600067        3.91340899660567     
   2.09468518476945        2.00370211819307        5.56109481395987     
  0.427306259714891        4.31523174406125        6.27506341730574     
   6.50485588095312        3.80928611807703        4.14517021633502     
   6.41398531934585        2.07859226083844        6.23994790772236     
   4.19628321772184        3.79118885032393        5.62238905929264     
   2.65211917408672        7.79526162283678        4.01906102467048     
   2.56080321876960        6.18110177339859        6.39970139848957     
  0.294357027595637        7.74869354822399        5.60836729006856     
   6.13733945549204       0.397720200318409        3.86251701233104     
   6.14941383393869        6.07920330366424        5.63975284949226     
   4.28869406683790       0.444255344287862        6.21695449749994     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.643246674008     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.218067095147187      -0.313727260872801       0.812415283541104     
  -1.17794060363136       0.576175258566564      -0.476249905785163     
  0.206795878435260       0.990072046264171        1.15712450055458     
  0.397127868115127       0.109835733291454      -0.440675676439594     
 -0.321230127373321       0.545702949744866      -0.844115968040429     
  0.263146437609878        1.04152822756632       0.402682090853766     
  0.600671338215114       0.616820654280413      -4.848927329948623E-002
  0.148410496460987      -0.767441203043308       0.354120422183870     
 -0.137460234199029       -1.96339643580033       -1.81100155564438     
  0.778573852442866      -0.425243996003617        1.32948163686789     
 -0.490952067858892      -0.665152605904225       0.530649944176930     
   1.37135622920486        1.11373060228272       0.822268033772829     
   1.29713301163196      -0.867730503413579       0.240446372182462     
 -0.610311821622738      -0.441599275574286      -0.266165578072053     
 -0.140951492801272       0.193087697731119       0.172203266961789     
 -0.320252167482570        1.03976213269639       0.511556348721681     
 -1.309922128916821E-002  0.176215377769475       0.712483470532424     
 -0.134034846683495       0.659903869779280      -0.194582888894328     
 -0.626818790533826       0.315007300375421      -0.156307418883074     
  5.637641112196016E-002 -0.401060104266813      -0.894144349639961     
  0.768115048860861        1.22972446016372       0.733201665648895     
  0.710505950805035       0.765744358105400      -0.331569433986721     
  0.217309887500686       0.147444218032657      -6.029512379490931E-002
 -5.188661115455975E-002 -4.091091796696477E-002 -0.438663196832964     
  -2.27142517188088      -0.524006720525982       2.107556513904732E-002
  8.575922046542830E-002  -1.02387070423736      -3.561507405551476E-002
 -0.531412563140159      -2.875659998078555E-002  0.194274845715423     
  0.762049761030138      -0.307573988116471      -0.409052708411347     
 -0.367747388939661       0.403002038638699        1.50059513509334     
 -0.874878712561015      -0.234381980204158      -0.150015973882207     
 -0.948813259181673      -0.304135907534650      -0.802459155673243     
  0.751639080475787      -8.840247232471467E-002  -1.10831179884397     
  0.994425823216550       9.161333064995819E-002 -5.345573893931168E-003
  7.669426072450006E-002  0.728415225351393      -7.151638555714410E-002
  0.519194337021824      -0.181419155635324       0.492392575228559     
  0.147844710229639      -1.385936606267985E-002 -0.631088686913666     
 -0.203895437498972      -3.520690395598228E-002 -0.369408168410363     
 -0.448717697746113      -0.345146513111190       0.526992623038653     
 -0.475457293439848      -0.743788136934603      -4.852807868719246E-002
  0.217537438702513       -1.02497104848898      -0.922259521150123     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.81045866725285       -11.1390260078666        15.0805481617879     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.15295234029077        3.46845631076511       -10.5656120213556     
**************************************************
     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
--------------------------------------------------
  2.801296523069591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98612842813207      -4.160271061747628E-002  0.201282841407144     
  3.851758135156300E-002   7.94160117667578       0.102233894333049     
 -1.588979444011211E-002 -1.632340845874289E-002   7.82084410124909     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.438418941434654        2.24043632532375        7.67404070096319     
   4.52140565256731        2.02787791838671        7.84775655863628     
  0.281741224068706        6.09478714837027        7.68290388472917     
  0.173571576760278        1.94133593879144        3.87253464441718     
   4.25743831319730        5.96106921773926       0.306636686296067     
   4.12569899134273        1.85975647618513        3.96471392174409     
  4.979347141723146E-002   5.95582583203074        3.78950288852589     
   4.15988236167600        6.00373943238392        4.00472578468755     
   2.28501995633387        4.18841923136150        2.11529356264301     
   6.19910476741827        3.96687286419534        2.03640226990455     
   2.29253286896963       0.192649967044734        1.88197826736722     
   6.11684418866865      -2.312208680219274E-002   1.87880924114257     
   2.29095197377233        4.14526750356940        5.90358876822062     
   6.24368134844415        4.05049004322323        5.99227390208896     
   2.31054316300827       0.113924168952801        5.89166053122366     
   6.26185741812841       1.731136127627598E-002   5.88281237592943     
   2.69667429986566        3.79173156932566        7.86872885084239     
   2.25145887921905        2.08348137077990        2.38445026278847     
  0.402027326993405        4.02065936850186        1.68803508740101     
   5.96738422703160        4.36340376769210        7.92154964923601     
   6.23704648882949        1.86867959556260        1.54922072828605     
   4.15799809007359        3.94625222050469        2.45840136631961     
   1.83194166414335       0.361125665704105        7.77066677348798     
   2.34067560168490        6.09074353378426        1.85852400142380     
  0.552440419465617       0.152455669692194        2.30844366676758     
   6.44689704440376        7.76986043590248        7.93494733879002     
   6.33064622607315        6.00837121277519        2.27159532665896     
   4.18796680186807       0.104144296218252        1.71256559595960     
   1.98814595160556        4.43746818145235        3.95801075249136     
   2.05625801826502        1.99559418431032        5.58840103045183     
  0.410426810609120        4.29003803295742        6.26367778307085     
   6.51425821388468        3.82810078096445        4.14376639553504     
   6.42071505672186        2.12330342240202        6.27828545334183     
   4.19117579032978        3.79626546767479        5.66263671692767     
   2.68023241149504        7.77705159904721        4.01019463928373     
   2.55893540083624        6.16140487312426        6.42413886450075     
  0.328523710890755        7.74689184911887        5.62406969323162     
   6.12857659097740       0.436896364291796        3.88870165553728     
   6.16732050544725        6.08980416935536        5.66163333696879     
   4.27768477436033       0.416298948467982        6.16126128249790     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.698572990077     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.347966556768935      -3.581120338033487E-002  0.788984439020823     
  -1.17113967500457       0.638573518041293      -0.504246962831986     
  0.226207013886832       0.663391171218271       0.762234204999677     
  0.522337858905656      -2.825643755923557E-003 -0.402616696091260     
 -0.311186079088589       0.238138622202230       -1.01693022343986     
  2.639902824681669E-002   1.15896030811146       0.251567522319769     
  0.727251842628456       0.642925349091649       6.866657356566987E-002
  0.172871826912226      -0.856397096494848       0.477044171533461     
 -0.275406803209370       -2.26906099213566       -1.37538571922578     
  0.717399518761631      -0.432318867220494       0.746092162827389     
 -0.284472552549403      -0.383901747359971       0.652605765943385     
   1.80750700676230       0.984633689944404        1.07482089832715     
   1.15058093156182      -0.687731571636382       0.443035650806370     
 -0.545215266279646       8.293592984250463E-002 -1.810812641366323E-004
 -0.453716066156397      -0.304461807138762      -1.051245963873064E-002
  3.159344250032604E-002   1.07898612250046       0.233955415508404     
 -0.344514815529388       0.105730559832365       0.650324490253068     
  0.112473217789615       0.429180661771442      -0.230744532003532     
 -0.670089765610675       0.361584550925489      -0.152801348439682     
  5.165365691456596E-002 -0.277927333444750      -0.284231817311939     
  0.730701296911802        1.47460945595947       0.880746983071538     
  0.890785290166145       0.920521016145176      -0.252153223960265     
  0.370017656701671      -2.787599516393884E-002  0.257442227027290     
  0.173503594270480      -3.872037462136869E-002 -0.487895174046262     
  -2.39550739725681      -0.556426394560245      -0.103731695194068     
  0.208083332650424       -1.06314540255916      -0.305473969321622     
 -0.607831840071847       0.216825027212913       0.260919517487306     
 -0.170068942020593      -0.227923907578152      -0.308558391708755     
 -0.275314454997238       0.467565234784523       0.823066112708947     
 -0.547164945983329      -0.159494076953491      -0.228561338434423     
 -0.741338937771121      -6.120736569524286E-002 -0.453839284317072     
  0.626806076728875      -0.208903118315466       -1.06649723352183     
  0.832649614316198      -0.423520719091016      -0.160949090224905     
  0.257347754872966       0.528179131040944      -0.400269128113979     
  0.511378964345990      -4.636386138741153E-002  0.653956571968644     
  0.125847916615780       0.275142388258098      -0.627662194519610     
 -0.217245640893840      -2.768998044796506E-002 -0.218654028505199     
 -0.380184331170719      -0.462933374992816       0.204477480948862     
 -0.552686359530799       -1.10278418554075      -0.165515693137926     
  1.029600407389778E-003 -0.610510405887124      -0.476028623736763     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.85400501516917       -9.07510978804775        11.9702534754173     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.23055050762204        1.35347292631048       -10.3618758761249     
**************************************************
     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
--------------------------------------------------
  2.801296523069591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98962442874909      -3.467047930752541E-002  0.187702035116888     
  3.842873804204424E-002   7.93060664192672       0.119662416814829     
 -1.590966933354321E-002 -1.634382571491426E-002   7.83062638280341     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.443837485280171        2.22366181230527        7.69440626179586     
   4.52961467766787        2.02934412933506        7.84480952136014     
  0.278398913770490        6.08496070981081        7.72620572178805     
  0.166196854872672        1.95320423755614        3.87731203322780     
   4.26793499516294        5.96898829458687       0.311141956894313     
   4.12652096876416        1.85126963747281        3.97270056526516     
  4.934053529028951E-002   5.94882329792633        3.81015279219614     
   4.15485507770100        5.99236201463018        4.02109727009960     
   2.28676070517102        4.19470304037680        2.10368887085629     
   6.20290510161286        3.95844898796626        2.05456129820908     
   2.29166623506949       0.184248201159877        1.87491395780385     
   6.10520602926795      -1.732847686341104E-002   1.87233082081434     
   2.29360784183402        4.12493526329745        5.91621021672612     
   6.24177671232554        4.02947203524429        5.98399109359393     
   2.32759687122400       0.130604094071810        5.89781378403276     
   6.25600163471138       2.287702438830891E-002   5.89640004455025     
   2.76026971387731        3.81791897553198        7.89821235658380     
   2.20263464083114        2.09897733268011        2.38467606412944     
  0.403456321204766        4.03486633795922        1.66854467108605     
   5.95614177895662        4.32785643166840        7.88522265521918     
   6.27415623410421        1.85827168960115        1.53093743885028     
   4.15519425944234        3.91766190287599        2.46991222845541     
   1.82977833503710       0.366599093257898        7.76108875534618     
   2.31136953959280        6.09651259835663        1.86512234729781     
  0.532036398340438       0.133327254072515        2.33701485845319     
   6.41947352996949        7.73666902870606        7.95654687201842     
   6.33208181333305        5.99440380464608        2.26214797995984     
   4.22454650531075       9.010877715769561E-002   1.67894589500591     
   1.97877007613855        4.41836568644063        4.01580638550297     
   2.01371394431825        1.98905399423583        5.61402672967889     
  0.389994809665929        4.26462687820819        6.24471489555424     
   6.53800123533469        3.84404426458655        4.12566220073078     
   6.44168028960059        2.16023012407812        6.31452197530195     
   4.18691992281084        3.80953905463342        5.69975819652587     
   2.71171271940260        7.76119424522244        4.00770600883061     
   2.55832554692077        6.14087252066770        6.43839271430071     
  0.364570774865130        7.74786232746594        5.63784929733524     
   6.11196134953892       0.466770607270722        3.91679842509910     
   6.17611153413562        6.08650575765333        5.67771891578030     
   4.26966438661076       0.382127184533663        6.09906383412827     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.729080861282     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.491922180285083       0.232289157372665       0.738253408890457     
  -1.01474915264065       0.713934732719966      -0.453931198570542     
  0.273179364350693       0.345162675908079       0.384037471281982     
  0.612067903209271      -0.127440307437600      -0.342761271362077     
 -0.266763633006821      -8.475306080950103E-002  -1.21538997674027     
 -0.174981721184891        1.24787769286008       9.120101021774850E-002
  0.820802487745598       0.657906090888485       0.228191525502331     
  0.226623511375442      -0.926866010223128       0.610708276927905     
 -0.342879841891301       -2.39194547447004      -0.829884818532673     
  0.639703457989760      -0.356902531925305       0.237438012868904     
 -0.507652673415084      -0.154536855193165       0.795333084952469     
   2.29102312337938       0.845176976713252        1.26862898951881     
  0.828518443688397      -0.435288903170823       0.641862176988543     
 -0.385847124072067       0.635626263453599       0.111166620093081     
 -0.826229931012334      -0.816040187555799      -0.193322506716070     
  0.300097266191301       0.926820533073160      -6.408552631736164E-002
 -0.626358064714317      -3.301737064132526E-002  0.529071226700571     
  0.330241689976324       0.178471289172397      -0.271435391451420     
 -0.633859477178472       0.412963439456146      -0.153662791353445     
  2.409812040011249E-002 -0.113638293122205       0.357765074884273     
  0.524559998142654        1.50124380959707       0.855309804141202     
  0.921170014290349       0.960973036884530      -0.202129679538594     
  0.503144455697561      -0.163766320209252       0.508648724850062     
  0.322780665772166      -0.121437856389530      -0.482867255293761     
  -1.98506241299726      -0.524893738794431      -0.323963732110377     
  0.285950416249003      -0.950749451135648      -0.445181985590503     
 -0.668496362807833       0.330033245914982       0.264953374030457     
 -0.969347745598134      -3.457773125524100E-002 -0.182758798291156     
 -0.129057721424084       0.499857914008246      -3.015294478386431E-002
 -0.163200217302984      -1.777340514657491E-002 -0.273006235467641     
 -0.464148744817596       0.136548633295054      -8.144186334741743E-002
  0.422040898025925      -0.342799002736247      -0.837268707636221     
  0.588981030966074      -0.960142561988647      -0.308125811035524     
  0.469149099468410       0.232624999173135      -0.698766193033083     
  0.399822451852739       0.136227201148288       0.668794727034851     
  0.110145755744025       0.470149019585823      -0.553566257596145     
 -0.259525557070004      -5.052356679402364E-002 -8.238365702995586E-002
 -0.290443282661307      -0.490222709869443      -5.075904108703006E-002
 -0.541687100872543       -1.23292550180857      -0.257042674916455     
 -0.158016664851399      -0.147131705109839       3.021227411315917E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.530536257308527       -6.70493917894122        8.58995799023530     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.331576012438546       -1.22181258972799       -10.0477844182945     
**************************************************
     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
--------------------------------------------------
  2.801296523069591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94641428519747       4.507465841531112E-002  0.156359547860930     
  3.872626912930510E-002   7.93843627995861      -8.631832994467452E-003
 -1.614098557479594E-002 -1.658145430564442E-002   7.94447859551333     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.269152282876836        2.26427108388919       7.664133797536379E-002
   4.33100499263759        2.02014408762501        7.70439511446611     
  0.180127878500755        6.18801846231388        7.88154129922378     
  4.528863086291974E-002   1.84894565632911        3.82236375310131     
   4.11244146560908        5.84883509929996        7.76989580591490     
   4.04995646484513        2.05555859030174        3.85756750352072     
   7.77815417079283        5.82643784257854        4.14380641730579     
   3.85352241107182        5.98191117901856        4.00507059293225     
   2.08703269845589        4.14340104105481        1.89613651434686     
   6.05279337494806        3.95491799708247        2.06916620528697     
   2.18920924966352       2.955579616523375E-002   1.90163307374834     
   6.05648464526689        7.88321264257732        2.05739796877610     
   2.03631167692948        3.96175275826442        5.96211227807807     
   6.15501681179450        4.05830150293292        5.99357713288151     
   2.15146634995297       0.126399271804034        5.81551948747305     
   6.10832528027689       0.188900435894360        5.93343670343851     
   2.52980123932909        3.67452538436969        7.98468904256005     
   1.81157434351308        2.15804474859343        2.29391490741834     
  0.188205312434370        4.42452648601643        1.45048464922058     
   5.81188479975833        4.22462039323701        7.98511385432210     
   6.21503482611703        2.04484032405744        1.53680047786932     
   4.01859314823012        3.95857284649062        2.39447004458652     
   1.95121380349160       0.488537145478569        7.77492005937434     
   2.25744982159798        5.97699689644580        1.55978677299619     
  7.021774918538570E-002   7.86030931224832        1.99801989634387     
   6.03831999171762        7.27741083927762       0.217127811343249     
   5.99515481200462        5.95751487441568        2.51197792795689     
   4.03239110761487       0.429872394871929        1.75554055045022     
   1.87842845778872        4.29008019185468        3.85010439340812     
   1.84363849157923        2.12216209356031        5.48002466658241     
  0.244581115201336        4.33641693977293        6.10543075463791     
   6.29439317990148        3.63678945501722        4.01200439631584     
   6.48109992167437        2.04426765782156        6.31875173071748     
   3.98937515519258        4.09628356396798        5.80199695825581     
   2.54484235542288        7.86276312039295        3.97359020123438     
   2.25625939559056        6.14600484424171        6.36608398422755     
  0.156319886564833        7.77719380678546        5.56016896441668     
   5.93429519443582       0.342628739444931        3.88476351961280     
   5.88228757708134        5.93718465065227        5.60022996248977     
   4.22470101898822       0.443345358631710        5.95970851963330     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.430468221275     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.514259287052091      -0.256012268772227      -0.456651383157961     
 -0.637125389891731       0.164286615006989        1.60573279230240     
  0.299880748500852       0.269585967603390      -0.161369842718765     
  0.478916216094437      -0.438822895142950       0.398230007297166     
  9.942443196812045E-002  0.298892317356058       0.610695605256782     
 -0.853007045783602      -7.445386386399758E-002 -0.328054793531270     
  0.662115885761050       0.867254550937449      -0.783469269520734     
   1.19927952071683       -1.25097281100942      -0.141984228834078     
  0.463989979543067       -1.39236132080549       0.927216295102256     
 -0.327393603701508        1.08731338179434      -0.848649316691365     
  -1.13280171997676       0.978909193188852      -0.427228357482648     
 -0.157467085844074       0.172515531311590       -1.07877052909795     
   1.55099642872666        1.04759567215369      -0.613705613585849     
 -0.565107244504378      -0.505808069286875       0.462532161253055     
 -0.808473580204190       0.529546512738089        1.75054787054824     
  0.765405037422257       -1.54508593545641      -0.148472795450022     
 -0.627471525247467      -5.749458978420529E-002 -0.195747711542079     
 -8.135964055186097E-002 -8.632856585506282E-002 -0.581886308884901     
 -7.461422156687517E-002  -1.32393073060225       0.612504531838584     
  0.102589224862417      -0.295774544546343      -0.207590517924636     
  0.108960521133433      -0.177240888590096       0.550904184470493     
  0.192689505010235       4.800230186845652E-002 -0.385100509741957     
 -0.247456958873027       3.854157187862502E-002 -0.326891720758555     
  0.717949736803966       0.951957066856729       0.113684665295829     
  0.855087660532433      -0.172183467870743       8.089175546257418E-002
  0.343224598671946        1.10178271582129      -0.804285192812486     
 -0.694327289351097      -0.156536211788661       0.257934855660730     
  0.832211427025320      -0.189109296516019       0.324345457919888     
 -0.539508204874771        1.17471419369603       0.209584208173761     
  0.359153087504289      -0.814091382292363       0.193067422701141     
  -1.41736590870645      -0.187260550581259       0.417074812516882     
  0.483814084965707      -0.200490933553088       1.833753882180868E-002
 -0.404898356393826       0.451913293231623       0.186843808510238     
  0.286430143235901       -1.08774585075069      -0.431015374239479     
 -0.580465057738001      -9.347876689643568E-002 -0.404055791630548     
  0.262783723407454      -0.225117882122028       -1.11191300468290     
 -0.784784417572657      -0.273919485948248      -0.191299743958660     
 -0.175896011261533       0.719934544947090       0.357737583566995     
 -8.678464635079496E-002  0.862820610340265       0.196077372101390     
 -0.297759304332514       5.163282297554737E-002  0.382387468211971     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.32956706530278       -11.8444575553501       -10.5624173635092     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.37942300411501        1.33766239702563       -16.7723322976866     
**************************************************
     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
--------------------------------------------------
  2.801296523069591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93775685618235       3.776581496619057E-002  0.139857542078085     
  3.872852726314255E-002   7.93550159000841      -1.682756525747210E-002
 -1.616413199734085E-002 -1.660523236715223E-002   7.95587110048712     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.258391152487623        2.25126834617848       7.165144515994752E-002
   4.32044909213909        2.02090105913302        7.71283290085629     
  0.180103677262343        6.19985374926254        7.87635904770949     
  3.605639378731233E-002   1.83779609552408        3.83520847453079     
   4.08603293934080        5.85373821431057        7.77455438596732     
   4.03983770132015        2.05468898914023        3.84442977379040     
   7.77559176466786        5.81998779870168        4.12485547531288     
   3.86364065354669        5.97302081144781        3.98762317403578     
   2.10044220708590        4.13681649350001        1.88917068688885     
   6.06722931276410        3.95432122291931        2.07051256766984     
   2.19387031516902       3.581995986682721E-002   1.89921337484312     
   6.03962679688872        7.86158106298514        2.05683148220179     
   2.01852851643766        3.92805045855002        5.97298600568733     
   6.16400269577202        4.06450351201971        5.98386766265240     
   2.15815665998644       9.734150085743698E-002   5.84685147058391     
   6.09947054349820       0.193189052349750        5.93985365784462     
   2.51119679690965        3.66736076138068        7.97722183696966     
   1.80903228172787        2.14410897908684        2.25489157287444     
  0.192531389231256        4.42821450245354        1.40253633881427     
   5.80067522858429        4.18290558688870        7.95157060697886     
   6.18447279733539        2.03843496837936        1.54053026190180     
   4.00721508413000        3.94116153306847        2.35568024398746     
   1.91278213313845       0.497095402791367        7.75286624283433     
   2.21506641471932        5.98179533250579        1.55362442976304     
  7.181648055001968E-002   7.89433988848034        1.98853764006852     
   6.04367426786921        7.19039453080200       0.219458585838190     
   5.97907769206578        5.98264018561473        2.46736688958402     
   4.00479442673605       0.419053054749873        1.74768581764545     
   1.85650445260001        4.27382722720224        3.81069620593792     
   1.85787656475181        2.09461870963227        5.51426836910890     
  0.244453206606771        4.31249055010833        6.07755019412927     
   6.28077362717212        3.63062047293218        4.02826441792201     
   6.50050606937730        2.04153793633269        6.31630264014197     
   4.01172775228188        4.07016907675048        5.79955423641274     
   2.53111937908225        7.88159738284267        3.95819688290185     
   2.21603392483704        6.12163860891984        6.34633158005048     
  0.176520159925174        7.74134237673347        5.53016965193017     
   5.93063902907287       0.329036664786456        3.87481679150457     
   5.83417543008436        5.97941649883816        5.57902021036457     
   4.23211280498133       0.462883882502626        5.93209869526926     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.210526903087     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.422983738426860      -8.397734990575727E-002 -0.255693794814832     
 -0.578535164454056       0.385113752158663        1.43034936124404     
  0.396816660781184       8.745174479216249E-002 -0.110587917890233     
  0.733919606399565      -0.471462812175593       0.310518123533949     
  0.278186077084415      -0.101117194543634       0.456065547505535     
 -0.873309414516604      -0.123254416593269      -0.191192975693736     
  0.634678417005224       0.913958043460541      -0.738264081141110     
  0.915718394709132       -1.03595414890965      -3.362577970807631E-002
  4.464281242201073E-003  -1.42562987190836       0.617554278256258     
 -0.407352677817506       0.928576709219097       -1.13827417164032     
  -1.66815466916493       0.934695323442438      -0.307091044126369     
  6.256363601909778E-002  0.401088989501599       -1.45315736709546     
   2.06186848391049        1.12139923102117      -0.720929457567564     
 -0.926682391774367      -0.422711092130828       0.610597963973744     
 -0.873541010289534       0.785764608695465        1.04326939258818     
  0.956546778839685       -1.71929543365031      -0.319099086505765     
 -0.480853808255990      -2.024511479912180E-003 -0.101790243804076     
 -8.977485538111458E-002 -2.037265041931307E-002 -0.392435855015180     
 -0.130423917434942       -1.42816131799487       0.818107837842393     
  1.275853261247356E-002 -5.164631122033908E-002 -0.162142486992891     
  0.129526978252043      -0.283528862550761       0.529679986120172     
  0.271789178300377       0.229545826020556      -0.268780991940284     
  2.154105191819767E-002 -0.274515235244316      -0.120019989185057     
  0.990441649601937       0.964138749615421       8.198372047217464E-002
  0.786012671780596      -0.263088332853372       7.020071528501669E-002
  2.392131650741680E-002   1.56117965671581      -0.814310879921484     
 -0.664925474757162      -0.644124464715729       0.695745691051244     
   1.21726458628181      -0.220111137319174       0.162309419881999     
 -0.431017580571700        1.09679004685709       0.394866733190149     
  0.218490506292666      -0.683376869939710      -2.777115523969424E-002
  -1.76041057238405      -3.140638285824768E-002  0.426149557487776     
  0.507713551941155      -5.541270005707164E-002 -0.173705670115657     
 -0.462557911394054       0.152583997956667       0.128274597020679     
 -1.287039685912866E-003 -0.971574287303913      -0.465874131799437     
 -0.373809771079473      -0.379606771101246      -0.132101934513144     
  0.638969690684154      -0.196127283669441      -0.964603110949768     
  -1.10641818759649      -0.110675091415645      -0.115743811396450     
 -0.213368096988823       0.819440389915887       0.415193415105698     
  0.156398624480167       0.536438504188087       0.194774036679354     
 -0.424730257106619       4.974351202618927E-002  0.628655608654544     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.47912159588867       -12.9383685782088       -9.97342549846707     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.25521737250829      -0.137213089819478       -14.2256021632647     
**************************************************
     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
--------------------------------------------------
  2.801296523069591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92805872557728       2.995410012960082E-002  0.123585431035226     
  3.872737498223019E-002   7.93216989765348      -2.429386544445870E-002
 -1.618616635209477E-002 -1.662786801383060E-002   7.96671625358299     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.248483049532181        2.23847893139634       6.660527057522554E-002
   4.30899840662836        2.02202834615088        7.72432467048765     
  0.181568464443876        6.21101628526761        7.87098811968945     
  2.785837935943540E-002   1.82515632302873        3.84884904307526     
   4.05915535787572        5.85808581596835        7.77985874524459     
   4.02805587947480        2.05397878906343        3.83145949097963     
   7.77462831105305        5.81518096558985        4.10551742709263     
   3.87521716159616        5.96344267503502        3.96991989000528     
   2.11381319317171        4.12328638480702        1.88385781778055     
   6.07718192558322        3.95841686535978        2.06722404944453     
   2.19165836052670       4.759725355321973E-002   1.89466039100809     
   6.02242310200748        7.84158925420283        2.05139144061925     
   2.01053130680912        3.89988906321547        5.98002148779651     
   6.16976174291814        4.06704148977983        5.97820589406654     
   2.16049846007909       7.055411414301223E-002   5.88191179723688     
   6.09319828496393       0.187259720669053        5.94435795562958     
   2.48511692403554        3.66117014510241        7.96670543197117     
   1.80676102466590        2.13309145020325        2.21209789580725     
  0.195022812897217        4.41048941737510        1.36948469183781     
   5.78948226659517        4.14076598872045        7.91601329325943     
   6.15522390893844        2.03237837581488        1.55033516744421     
   3.99815361860964        3.92747272958753        2.31324673492601     
   1.87714851897862       0.499833568227294        7.73394986780879     
   2.18765246116959        5.99988293522483        1.55263782735793     
  8.278627607526103E-002   7.92398888215316        1.97779265455904     
   6.04300200497927        7.12648478533874       0.213906156453758     
   5.95253262461311        5.99561166862742        2.43480716928620     
   3.99133163226365       0.405100147882081        1.74112234602862     
   1.82785280745432        4.27300947930462        3.77455290537452     
   1.87785179465101        2.05641231621258        5.54704547103446     
  0.218508531727059        4.29111901321636        6.05613899147898     
   6.27309278504709        3.62342417690001        4.04087637675696     
   6.51231410459036        2.04352420642985        6.31443495602800     
   4.03049916143109        4.03212301434865        5.78998309811029     
   2.51236291009185        7.89349167725525        3.93483102303066     
   2.18445247197880        6.09672676072749        6.31643896897455     
  0.181684031423045        7.70466188936221        5.49962881062291     
   5.92415270145657       0.326528587108667        3.87182648599007     
   5.78952013815528        6.02656329227535        5.56724244338201     
   4.22636102127112       0.480886322649109        5.91404930673208     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.122157823127     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.288771511175603       0.112153210290103      -8.667415823188052E-002
 -0.500034356562942       0.537009902122646        1.21891979188538     
  0.488975813195157      -0.182379127552064       5.566315188829407E-003
  0.899730966211325      -0.456837320593152       0.240100027854301     
  0.447428321834428      -0.394604455475749       0.327249315685217     
 -0.815150684181621      -0.238429686027835      -2.014029309814689E-002
  0.629358690031915       0.898250096446642      -0.677350031356554     
  0.628171833161939      -0.761650585217599       5.172112031678151E-002
 -0.459873021968550       -1.20345163311843       0.245563956772638     
 -0.414251081356814       0.684598242005587       -1.26999874947618     
  -1.95771841221252       0.854026021251648      -0.154248064818254     
  0.239492390358071       0.758733945972611       -1.62592805767712     
   1.96801664871680        1.11710423403750      -0.784955225783112     
  -1.25629615962043      -0.400579241414306       0.623243650208355     
 -0.856096282316953        1.02281102103250       0.190623193325126     
  0.836115555411229       -1.68365007161566      -0.440235693142360     
 -0.302479404557634       7.133496459488373E-002 -1.921188221302866E-003
 -2.233195478760541E-002  2.045070135169661E-002 -0.181172757726323     
 -0.185452588474644       -1.28110413024625       0.872230800621011     
 -8.893037947611654E-002  0.222022220740847      -1.507391172579419E-002
  0.164500258610947      -0.328699569836427       0.477926247834043     
  0.346863203670350       0.334455225374011      -0.131714467258501     
  0.218983341153070      -0.578596705267292       0.176668248717967     
   1.11282602688458       0.706242442159173       1.152627081332248E-002
  0.622399646735845      -0.364512482540097       4.727621450982804E-002
 -0.176189339059435        1.84383265071665      -0.809283918518611     
 -0.579051344756532       -1.03012672600486        1.00520252970549     
   1.33456152117353      -0.245799869932519       1.808536252694104E-002
 -0.261135613295025       0.911357254100460       0.577461049718530     
  4.956235213961874E-002 -0.454225387420944      -0.225921209937167     
  -1.45976450553167       8.304676135265900E-002  0.410233377775940     
  0.478112935537861       9.281910716604795E-002 -0.361735066821887     
 -0.512184759094539      -0.266690634977867       4.553071866126886E-002
 -0.141638574826019      -0.794034510474764      -0.480541938087633     
 -0.206844601466455      -0.585527773890917       0.151829301087661     
  0.899132904251470      -0.147737009834006      -0.766159213861587     
  -1.27889396713681       5.681522238856323E-002  2.428804913411387E-002
 -0.217402400966161       0.817211268082599       0.326079045267360     
  0.294768659557667       0.190979125179803       0.190303345253722     
 -0.284883168668435       1.990681240075328E-002  0.804689952119640     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.24455193292420       -15.3873276985141       -9.79132947356477     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.49400827201900       -1.03439220383308       -11.4911716614596     
**************************************************
     Configuration num.    342
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.063441807745661E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91820340389915       2.112936045328306E-002  0.105919631831750     
  3.871841570169236E-002   7.92746968646131      -3.119924422790748E-002
 -1.620656747347870E-002 -1.664882585809316E-002   7.97675754079926     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.238701933676864        2.22615860128436       6.229499036325035E-002
   4.29712773699337        2.02290482291924        7.73627678002465     
  0.185524283909221        6.22054531217816        7.86511288776826     
  2.076799264104844E-002   1.81077368047054        3.86255839274636     
   4.03428020440897        5.85990785710922        7.78537771166896     
   4.01475310982440        2.05217812296770        3.81669333017363     
   7.77540632945672        5.80937909063704        4.08373060121871     
   3.88865881376750        5.95122996377985        3.95147462866757     
   2.12363993107174        4.10301211011775        1.87975586025683     
   6.08417281341074        3.96518064026272        2.05632138153124     
   2.18201383067938       6.387791149470773E-002   1.88837811637246     
   6.00522642864615        7.82309538445189        2.03735741967054     
   2.01074884479742        3.87595831709043        5.98255585757839     
   6.17099357570386        4.06575458076218        5.97240659490414     
   2.15873257103043       4.671900533733409E-002   5.91787957437637     
   6.09014191491945       0.172887580739010        5.94541937303704     
   2.45592506872984        3.65592537853842        7.95199617245109     
   1.80354004366131        2.12345432185749        2.16783988775937     
  0.199844558509426        4.37535224884408        1.34960260881074     
   5.77403393888537        4.10302598082904        7.87977301036822     
   6.12898394304635        2.02370978417127        1.55916991152596     
   3.99366853182946        3.91552440962658        2.27087325735310     
   1.84527428428197       0.496907108179482        7.72344558889005     
   2.17372828784557        6.02905298453125        1.55228617135145     
  6.404348804646862E-002  1.547058899791003E-002   1.99824284427876     
   6.03609720300345        7.08436685332442       0.196427066251312     
   5.92297332444156        5.99121965638602        2.41379997940560     
   3.99432826027195       0.389568363115454        1.73343994678605     
   1.79419298211934        4.28406078976128        3.74651897552449     
   1.89853262136670        2.01190629929633        5.57484989165764     
  0.170927806453507        4.27014485226450        6.04136911598300     
   6.27357932663665        3.61741280787046        4.04746169380138     
   6.51864416695699        2.03876745475540        6.31031472182082     
   4.04506082860506        3.98649166985774        5.77515079149125     
   2.49146908646746        7.89613997287144        3.90726627680591     
   2.16447987959788        6.07043823721521        6.27913964233616     
  0.170567712473651        7.67138346682526        5.47205619898445     
   5.91379768101202       0.336492499654577        3.86971477065973     
   5.74765482071686        6.07234868769146        5.55619710172175     
   4.21114710846783       0.496901674413442        5.90544388486749     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.166238302743     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.141490490314640       0.295624280279980       1.214751530766015E-002
 -0.418116503173660       0.589135669017099       0.975811343177882     
  0.527856997981309      -0.468110693116480       0.151877245770459     
  0.956221797775027      -0.393924981629021       0.193054911623379     
  0.565258579174646      -0.555488652076332       0.231913589840107     
 -0.673928768043836      -0.399482146643417       0.184894448104740     
  0.627791726446449       0.823910512416534      -0.621182608145310     
  0.323497426111843      -0.470240434782442       0.113266644856618     
 -0.852456557888501      -0.830062567703579      -0.119366783602571     
 -0.394484923607575       0.380759524632676       -1.27295388361099     
  -1.89526369989562       0.764898777381813      -4.157991018987849E-003
  0.371573771687255        1.08435622280924       -1.57641480706272     
   1.50699286315602        1.05062828289936      -0.836394995969589     
  -1.63002477079306      -0.496667214185200       0.506976132848503     
 -0.768123844743431        1.22664397653459      -0.661704270004188     
  0.464745998741683       -1.50218567612320      -0.524857914883531     
 -0.131061134269472       0.141380283899789       0.138716463221053     
  0.107351969412709       2.726857574761972E-002  4.393517246783207E-002
 -0.265176977315074      -0.948435960021115       0.815879659544405     
 -0.142288351156231       0.459851223531828       0.187870154014258     
  0.228939148630446      -0.288057654393326       0.415408549745455     
  0.377020601831375       0.378408396622363      -1.721863245430175E-003
  0.335709003586406      -0.840787620748241       0.546222458230012     
   1.11103061844923       0.289175204075664      -8.669205739637846E-002
  0.367127899668717      -0.450550380126639       1.985412293431243E-002
 -0.208108500833049        1.93609798006719      -0.741193189071623     
 -0.451812849555020       -1.16946680613119        1.11303213944119     
   1.09135759575285      -0.276913080635485      -7.987038493651689E-002
 -3.080223276370758E-002  0.644433964810412       0.684506928436796     
 -0.131370746707271      -0.182588289743261      -0.369138682278756     
 -0.692649324962126       0.214241494672176       0.416817921427537     
  0.404085121355898       0.208337803083006      -0.514758951356176     
 -0.553130350066359      -0.638181931787233      -2.581724545450394E-002
 -0.142839294630502      -0.586377535911246      -0.502568281267745     
 -7.877692741496573E-002 -0.706459745610698       0.305679179608306     
  0.998690842282848      -7.665819679474788E-002 -0.531320553719242     
  -1.27872573922577       0.190615903981378       0.208806228586900     
 -0.198124493600311       0.715775278806825       0.115992719734915     
  0.366269458238029      -0.133859909839943       0.195096778216768     
  3.815787071702967E-002 -4.435160454569857E-002  0.900977490958742     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.79952525284083       -17.7562631944590       -10.0197287626496     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.01395900296752       -1.22177621128570       -8.87629462607676     
**************************************************
     Configuration num.    343
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.063441807745661E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90766960628770       1.053077306195389E-002  8.720849951116544E-002
  3.871151306923003E-002   7.92308637744016      -3.835759420339157E-002
 -1.622604879371971E-002 -1.666883880091792E-002   7.98634610842196     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.228638063022983        2.21400430342066       5.749817392154555E-002
   4.28328824378624        2.02441591249172        7.74790045171053     
  0.190727313711885        6.23033249615275        7.85858007019627     
  1.428061129896826E-002   1.79597272596104        3.87701385096620     
   4.01049178675307        5.86042248740547        7.79021100706593     
   3.99988209888508        2.05019189844405        3.80041021931868     
   7.77742051124001        5.80301753644957        4.06025159890829     
   3.90197971834222        5.93804956091113        3.93205744121914     
   2.13013693929385        4.07827157153899        1.87467577768403     
   6.08876670559360        3.97213439266841        2.03722398934030     
   2.16519826410408       8.216723288486219E-002   1.88010940908616     
   5.98878544409625        7.80899577728534        2.01512357462043     
   2.01777474462676        3.85505224812061        5.98065549403186     
   6.16480671674136        4.05989885256072        5.96641147393734     
   2.15332333646789       2.675893186879758E-002   5.94950781967612     
   6.08968344384917       0.151975392362921        5.94255483900230     
   2.42310733319278        3.65262012766161        7.93693814124823     
   1.80550214323876        2.10831917676431        2.12391518474202     
  0.204863114803250        4.32749329926538        1.34149038411002     
   5.75386842168931        4.07180522614957        7.84467147442609     
   6.10770152772041        2.01025600025761        1.57273593047457     
   3.99229165503969        3.90767316549520        2.22806760856873     
   1.81568891823047       0.477782893321078        7.72568791407754     
   2.17078071729123        6.05943990066894        1.54826472093634     
  8.974027708459380E-002  3.010255906112794E-002   1.99226229546525     
   6.02152852666924        7.06923593949503       0.168725063616817     
   5.88824784332751        5.96719835175781        2.40302989120529     
   4.01251392604199       0.368634056865812        1.72326349851118     
   1.75995884536107        4.30364476162294        3.72738201369621     
   1.91848883525082        1.96242899782452        5.60016763859933     
  0.113611649608553        4.25117585832235        6.03328777161595     
   6.28049109830696        3.61655144075792        4.04420894348494     
   6.51965971441037        2.02293076960336        6.30446564524340     
   4.05474272739090        3.92928658814507        5.74943894529213     
   2.47189405235156        7.89006931255259        3.88149136025140     
   2.15658741721135        6.04421429631336        6.23348402946648     
  0.147344661780668        7.64304701320121        5.45285275527392     
   5.89724133292490       0.355792245693904        3.86382627324873     
   5.70976747236297        6.11258550189144        5.54836410845794     
   4.19112353448564       0.509409276245982        5.90829505709013     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.290671242787     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.339211208759401E-002  0.415412270078118       4.553034320419061E-002
 -0.335239179443291       0.519792922331808       0.730123689235087     
  0.488919747581005      -0.726905900620364       0.280730320672423     
  0.927533391451760      -0.269430527543699       0.146268703338864     
  0.650802981986519      -0.579956048438698       0.175794997977309     
 -0.478034163124945      -0.565619915006207       0.388359843157909     
  0.580775595448854       0.673444395345271      -0.580332788097469     
  2.789964121137018E-002 -0.227205862495930       0.165693863161160     
  -1.15380420006037      -0.428714583239717      -0.384394576753703     
 -0.374042235737182       5.616035610886503E-002  -1.18247031839596     
  -1.50501871463149       0.608164303005677       0.125619843966515     
  0.438242801302929        1.21403953601950       -1.38917681321976     
  0.984726912477262       0.928183539547707      -0.902332936122849     
  -2.05675834050012      -0.663548830956352       0.233003638779367     
 -0.609442172069822        1.31457708375186       -1.34668345187559     
 -6.565315505692551E-002  -1.22173569612209      -0.537294237267104     
  4.629277787263174E-002  0.196180338229082       0.253565387909062     
  0.246841830584305       2.736747875621945E-002  0.301979109184990     
 -0.381709822353538      -0.508252299658020       0.702020651352245     
 -0.172157687546571       0.644402305369757       0.447245127382491     
  0.316015969051043      -0.141207615292801       0.311162720541006     
  0.381976607415304       0.348756799216320       0.116488496654502     
  0.374853558602854      -0.995516805477004       0.889407167892155     
   1.01539270296652      -8.729772889042708E-002 -0.207021312602683     
  3.281282079177935E-002 -0.527632749955679       1.722562954586389E-002
 -5.504631726944626E-002   1.82966559810110      -0.613134352227040     
 -0.234590999977685      -0.942195221905281       0.988128178870585     
  0.521857449453400      -0.289701351888395      -0.130054666440172     
  0.240106112799519       0.307057239934272       0.701653499499719     
 -0.354010921533523       0.134995464926174      -0.454032533115122     
  0.309310115459140       0.394904984012911       0.465438729104766     
  0.315169257960468       0.260585553228514      -0.587831460239887     
 -0.559077163696447      -0.889890928737321      -7.676237422430195E-002
 -8.510914690712822E-002 -0.351793853226593      -0.497610912505939     
 -5.124213386554477E-003 -0.728111166461464       0.275499352731520     
  0.976883558621452       1.385196439963429E-002 -0.259885273770626     
  -1.12586516435598       0.291060444892372       0.383721323520920     
 -0.140003638509752       0.534665620996241      -7.456881467675505E-002
  0.382825998521865      -0.447193195474179       0.177779089767514     
  0.417676895637543      -0.137065502163815       0.919207618297236     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.40879662841301       -18.1770899180969       -10.4785243665134     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.788764571702399      -0.205529001904751       -6.29872082263205     
**************************************************
     Configuration num.    344
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.063441807745661E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89779966434618      -4.183851373200858E-004  6.718356349880382E-002
  3.870914941918809E-002   7.91959299028296      -4.561468583408788E-002
 -1.624518132146615E-002 -1.668849343309775E-002   7.99576300285025     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.218214305729564        2.20257408056554       5.153916054250642E-002
   4.26889267627494        2.02681688885402        7.76030276999285     
  0.198480438541547        6.23896955087198        7.85162951879501     
  9.182346482852313E-003   1.78156146736188        3.89281228638466     
   3.98865949761887        5.86181037468585        7.79491998497033     
   3.98452209084058        2.04777411849615        3.78389227533526     
   7.78174228148911        5.79691863250075        4.03491939558294     
   3.91549803438511        5.92522710302684        3.91106592151632     
   2.13236418757513        4.05233415671176        1.86769043747170     
   6.08966456113793        3.97887277986413        2.01186633180058     
   2.14142214678092       0.103796231133150        1.87057241772894     
   5.97323312764851        7.80141456610542        1.98577611546290     
   2.03017580748140        3.83701611911619        5.97436871259318     
   6.15197552788523        4.04970445040435        5.95799125620729     
   2.14557645380268       1.192277279398346E-002   5.97178493377963     
   6.09127300497967       0.124660214368796        5.93666587720952     
   2.38980970979934        3.65248049929006        7.92321918582861     
   1.80903655301215        2.08954343371984        2.08288191104876     
  0.207270236668968        4.27182794878594        1.34494461971574     
   5.72860787015005        4.05144983364720        7.81325450038667     
   6.09509670437530        1.99348618015450        1.58914868881605     
   3.99670620613763        3.90972998290488        2.18590109351059     
   1.79516374675283       0.445285906287235        7.74271949198073     
   2.17887604064291        6.08955801896780        1.53521888545235     
  0.115444818861366       3.333451022687343E-002   1.98696484702825     
   6.00891542616084        7.08386165920647       0.132996352943042     
   5.85193309537069        5.93203322655402        2.40191935790323     
   4.03998534625886       0.342843599907930        1.70759020222238     
   1.73036874663048        4.32801519989202        3.71740812838711     
   1.93609302659381        1.91105015623607        5.62043884537922     
  5.821937253644859E-002   4.23965674307216        6.02989828456622     
   6.29358139181112        3.62272947310769        4.03397512718961     
   6.51471684995236        1.99389058296398        6.29725978527727     
   4.06330645020579        3.86926743229936        5.71695921167328     
   2.44836642427684        7.87616933912699        3.86196674590182     
   2.16372954947064        6.01959492853554        6.18052549779481     
  0.113633296260781        7.62173472822446        5.44238357861916     
   5.87585005896790       0.382621999056365        3.85710640002579     
   5.68113999551804        6.14500029318391        5.54513463908643     
   4.17345174320062       0.520230228162928        5.92690661126205     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.427732487078     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.420326617538410E-002  0.442229237740531       2.307709932440911E-002
 -0.247925065767681       0.376300781593756       0.502362332589671     
  0.389422686181799      -0.925657965312684       0.361750917152180     
  0.809124053680979      -0.107024961356717       9.238716733450550E-002
  0.736970006320138      -0.486499798854892       0.140654983171988     
 -0.247593196676443      -0.698080472677448       0.568320698468488     
  0.499338169533518       0.486272385387099      -0.551575798208415     
 -0.265911558368764      -5.038914158264457E-002  0.232799975742988     
  -1.31305729505468      -3.397863157547350E-002 -0.509764057877512     
 -0.348099837060641      -0.274549322195551       -1.03237222499553     
 -0.937850769828274       0.280598735521450       0.213346293196993     
  0.509427865645559        1.19059912981977       -1.09586433844041     
  0.559905572966016       0.805479959695683      -0.956621969605576     
  -2.49689203381762      -0.823282135539551      -0.103640316937404     
 -0.400929008581682        1.25474420255980       -1.76188537146229     
 -0.672033956556070      -0.838624919695976      -0.458998651601855     
  0.185333285177521       0.218785227619527       0.311706435282823     
  0.385319718284542       3.153081929529795E-002  0.545293923550459     
 -0.502793654711231      -6.096054061021869E-002  0.572578401194846     
 -0.162403068337119       0.739003235476830       0.714492404208722     
  0.391862771206818       6.642887496178554E-002  0.163878812184509     
  0.312824862543932       0.215931680414112       0.221396727116776     
  0.319562047980851      -0.991801891741280        1.05782707617578     
  0.835774287733415      -0.365819126803519      -0.281507863359201     
 -0.359694815221541      -0.570846817496300       5.224040458648522E-002
  0.174382844835617        1.56022567761426      -0.447622159235197     
  5.096438704366416E-002 -0.431579192447359       0.670786652924228     
 -0.171468198294991      -0.248883164349523      -0.105936875053091     
  0.526136471980218      -5.339401284317610E-002  0.619928277597869     
 -0.590396015542433       0.486679127329677      -0.475126139802390     
   1.30832096744385       0.564039834493984       0.560400201360708     
  0.217625516431706       0.230411051901801      -0.611086394804802     
 -0.491474285503799      -0.925517349752376      -8.326148206043336E-002
 -3.445562882589446E-002 -0.157587618986044      -0.488011384423420     
  5.789987672161977E-002 -0.649203761183630       0.104359056314587     
  0.859860844725537       0.133163840287483       1.915611240542749E-002
 -0.772067795682014       0.336309201979919       0.529183815774006     
 -7.348383116007269E-002  0.300307809302838      -0.240905822352865     
  0.331003267831347      -0.758997895066240       0.104824185040185     
  0.694815906061391      -0.261862548294562       0.830332557002811     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.46809755132031       -17.4128299935046       -13.2100955901594     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.393285562075327        1.90010664491462       -3.82236317207278     
**************************************************
     Configuration num.    345
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.063441807745661E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88623997993408      -9.547943072428516E-003  4.676945276433900E-002
  3.871061575322834E-002   7.91630222989131      -5.427760732775770E-002
 -1.626216084054653E-002 -1.670593630350757E-002   8.00412020168734     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.208376512734913        2.19218135713700       4.503692975528205E-002
   4.25337327237536        2.03114691998201        7.77254326803948     
  0.207412418777206        6.24544019609872        7.84269111737756     
  5.024057254834355E-003   1.76780801160597        3.90827352381586     
   3.96652302622135        5.86386121982004        7.79811806979734     
   3.96802374287265        2.04470259877089        3.76700347934366     
   7.78488301737627        5.79242136136746        4.00526716327621     
   3.92796407610940        5.91410196275503        3.88714388418564     
   2.12871330551020        4.02692150796553        1.85534534467300     
   6.08546278818200        3.98580890141357        1.98008738805758     
   2.11352012329987       0.128492008951992        1.86118415728779     
   5.95929220960927        7.80041954692263        1.95011583703991     
   2.04372966195428        3.82323090499845        5.96250737163245     
   6.12888838025958        4.03825577583012        5.94805664259111     
   2.13624900852013       2.996403923121344E-003   5.98116675601352     
   6.09064212490531       9.510856631863246E-002   5.92688541176656     
   2.35897806926770        3.65610649242155        7.91129931400182     
   1.81851593621490        2.07005555404238        2.05359442432515     
  0.205544828217752        4.21442072811946        1.35576312259947     
   5.69551343606064        4.04407978998981        7.78378856066616     
   6.08970285036106        1.97562021951464        1.60792251757113     
   4.00046090474980        3.91342307070389        2.14367633902665     
   1.77700870961072       0.398226478013268        7.77728755295065     
   2.19886192124454        6.11565067733107        1.51429901389213     
  0.138928915484784       2.542213506489774E-002   1.97862513537834     
   5.99721264914159        7.12209960068284       9.412480362948761E-002
   5.81300149935929        5.89559248409120        2.40737904911341     
   4.06440110874747       0.315439486636510        1.69065490820280     
   1.71309636015170        4.35176318472610        3.71205901615448     
   1.94529089664312        1.86608127065579        5.63226413863190     
  1.997430557822749E-002   4.23410087176122        6.03025633575562     
   6.30878008905018        3.63454244913365        4.01577186855587     
   6.50142179339872        1.95185325205640        6.28741397525455     
   4.07165556239090        3.80680625741475        5.67762869203646     
   2.42208868091531        7.85254757006655        3.84297512082785     
   2.18179653658126        5.99547878518475        6.12649106920644     
  7.735735224731230E-002   7.60682381589449        5.44174100189987     
   5.85135953364947       0.416617471538102        3.84542967551928     
   5.65544570256867        6.16764381423453        5.54236865038041     
   4.15908450894908       0.523762909571847        5.95896811193631     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.537518197270     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.137329342999694       0.377915244110419      -5.947305422131186E-002
 -0.153403122470855       0.178889055406967       0.320459606389350     
  0.265812745165691       -1.05733533727212       0.387975751689392     
  0.627939548534450       8.924555515522752E-002  3.957927795779681E-002
  0.826559513724809      -0.285666959753041       0.111812689136975     
 -2.091616224001915E-002 -0.764820192990977       0.692543569523253     
  0.417406624810199       0.285663931896484      -0.489574560105969     
 -0.576882394959746       4.751581691279457E-002  0.318657985135714     
  -1.28733423126042       0.341569773735240      -0.451765702268488     
 -0.340493427210614      -0.599626734053047      -0.822829600098468     
 -0.324918410207037      -0.257906883995857       0.244602284085848     
  0.579866922028554        1.10095631677838      -0.787390577639887     
  0.259622643346706       0.727617540879202      -0.981825329629337     
  -2.63907243584179      -0.928253964279611      -0.516427981539084     
 -0.189789438433699        1.02852118962305       -1.81040242795525     
  -1.31014992340136      -0.406454202599383      -0.271972588741095     
  0.276948755633357       0.191807558732481       0.282669205902509     
  0.445010561906358       7.030529088505366E-002  0.707263327107384     
 -0.607119205338560       0.340579748503419       0.453579910552880     
 -0.106835358546673       0.738735077262120       0.978321192153213     
  0.439091807722623       0.298768676356604      -5.090255330445511E-002
  0.220390289069954       4.201302016783393E-002  0.288834896563722     
  0.264008967012562      -0.824572249132198       0.876296351159881     
  0.579651214795155      -0.561065225332911      -0.292773254427309     
 -0.776571513464209      -0.570305192684542       0.151113394325615     
  0.414153399618307        1.19650052960498      -0.307797341552012     
  0.408150588701421       0.150225411947042       0.251057561253118     
 -0.795641999990913      -0.138959017030681      -6.581210462353784E-002
  0.754223109001549      -0.375743550539656       0.481072388383465     
 -0.784785031999689       0.784238282753536      -0.418437386894173     
   1.91527840210630       0.660186676284174       0.662277750359166     
  0.129414770205908       0.158938435755505      -0.562092773565675     
 -0.344156586460011      -0.696181414160565      -2.189153140985400E-002
 -3.391208470023952E-002 -1.140084464472307E-002 -0.450917385337166     
  8.497700090815344E-002 -0.479831375868678      -8.134418300154155E-002
  0.709191379130662       0.310853714335703       0.257207042392868     
 -0.258891041434057       0.282034028808553       0.568713114129495     
 -2.602607723165953E-004  3.003448410368209E-002 -0.284728279073865     
  0.269637924386337       -1.08907647240296      -8.644602751552297E-003
  0.780349277796430      -0.375450254217056       0.668533613545529     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.83268799479373       -13.6221036315518       -16.3182016507607     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.44587939555236        4.69796125117773       -1.80529345701075     
**************************************************
     Configuration num.    346
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.063441807745661E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87562622133869      -1.743938765626672E-002  2.708910351577574E-002
  3.871012562788947E-002   7.91316871354828      -6.159344066191877E-002
 -1.627777498988393E-002 -1.672197654483374E-002   8.01180537522330     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.198195114220827        2.18433645603421       3.982062957573876E-002
   4.23738340029875        2.03709679931132        7.78606228568837     
  0.217229172277444        6.25000488685823        7.83421358137709     
  1.340044281623787E-003   1.75413427970760        3.92458196754967     
   3.94547868728604        5.86620705557222        7.80208840755701     
   3.95169426847503        2.04070364411217        3.75235507895999     
   7.79057722488249        5.79025188419796        3.97584570601415     
   3.94037917060736        5.90227571633555        3.86354575881443     
   2.11924170269421        4.00471375147791        1.84084311966409     
   6.07911708308108        3.98863535687117        1.94477918471859     
   2.08511921437478       0.153146991536196        1.85313160859065     
   5.94923171067653        7.80431424996158        1.91180510065047     
   2.05829114253359        3.81333611433757        5.94655832597513     
   6.09588004438132        4.02386104150267        5.93638867495354     
   2.12726983017953      -1.524516540886554E-003   5.97848520535659     
   6.08507995402827       6.507324215088409E-002   5.91536263401139     
   2.33565316023674        3.66344486380393        7.90330306644475     
   1.83570642896372        2.04860094767254        2.03569476957736     
  0.195952841569748        4.16176275217409        1.37379137589919     
   5.66040970231718        4.04947432164312        7.76458499175493     
   6.08986671212460        1.96210131610266        1.62596827861173     
   4.00708270583697        3.91683515622866        2.10821693814901     
   1.76326969593855       0.337660438257137        7.82746406326754     
   2.22724817119036        6.13746843681121        1.48732585766642     
  0.153209007862553       1.199410240065580E-002   1.97003096677192     
   5.99084127562682        7.18033041006991       5.618048074605282E-002
   5.78121218220472        5.86452583597575        2.41642758709765     
   4.07693179930349       0.286343314542301        1.67458795666011     
   1.70633056737888        4.36939397356504        3.71165715418043     
   1.94586039316580        1.83069543320631        5.63661875402959     
   7.87958473607452        4.22052154928444        6.06554127816927     
   6.32654540470181        3.64942159349539        3.99570230094288     
   6.48504255509319        1.90109904951759        6.27787681591692     
   4.08386091200341        3.74509622206430        5.63365677797878     
   2.39695158111595        7.82396274004198        3.82166586240379     
   2.21626986616733        5.97282816960064        6.07822237552828     
  4.347948072470484E-002   7.59574803498651        5.44958072033293     
   5.82857089491266       0.454655949013992        3.82968415671267     
   5.63186354152282        6.17700517458858        5.53974809969352     
   4.15194796331105       0.521153822119268        6.00012556094894     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.631598978907     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.173872359794022       0.250798566096488      -0.182003996173407     
 -3.402628821788524E-002 -5.091906957471450E-002  0.194013622541659     
  0.116916342502445       -1.14190442526814       0.368304829145421     
  0.396752843860691       0.311340975550604      -1.546643419085509E-002
  0.945582422033183      -3.769905540623676E-003  9.790512648073690E-002
  0.207899740894944      -0.793982795774013       0.730566301573325     
  0.321115827638539       6.007248404668576E-002 -0.404484347164843     
 -0.869572958610824       0.102041432979827       0.387059023712971     
  -1.06690347036436       0.678175810562433      -0.269509193101410     
 -0.366693861418766      -0.812903766788234      -0.563674988275047     
  0.275093878827626      -0.981947042060037       0.253939239036536     
  0.615383152755923        1.00219501644044      -0.471071563331708     
  2.416806095424575E-003  0.712471239000162      -0.958254964738795     
  -2.16559801919839      -0.902932840148354      -0.852931244378430     
  3.978964873964810E-002  0.670784637272530       -1.57792584692012     
  -1.90036445608782      -7.308022266037793E-003 -1.538217068014623E-002
  0.309427976188487       0.123730274913661       0.197568399763346     
  0.395936141652473       0.220087194629249       0.776360039181285     
 -0.630551402731583       0.634387112692339       0.340377250911523     
 -3.980960015972324E-002  0.642453101096678        1.09110044126459     
  0.443446944098411       0.477330895527424      -0.306314559839093     
  6.258967459726075E-002 -0.131452617468954       0.323533132543554     
  0.205723658290034      -0.465976227860042       0.389512764387406     
  0.255353850566308      -0.725156778605307      -0.193799153153958     
  -1.11586821133151      -0.535946484849903       0.288972777110690     
  0.615496549293573       0.802500997971144      -0.237748192033001     
  0.776490895377221       0.648084622591683      -0.181467526341665     
  -1.19861979137672       1.701426853522391E-002 -3.374790399356793E-002
  0.919135899347798      -0.632565967989023       0.302122550567872     
 -0.899187881467691        1.01321504930079      -0.305029240884101     
   1.86786025745790       0.634688697718094       0.726353690707796     
  6.157251329507046E-002  5.595616738747838E-002 -0.460282935832507     
 -0.144043128453828      -0.265329742749397       9.509967895963559E-002
 -9.697027946296918E-002  8.284462266916512E-002 -0.362580432143534     
  5.990597840010178E-002 -0.266758811489908      -0.238712473565699     
  0.523667906703435       0.522759087412581       0.417698053755727     
  0.366415682117617       0.150425842790664       0.527753422329926     
  5.682419508640187E-002 -0.253029494610075      -0.224371193343497     
  0.211510619691597       -1.36937997750540      -0.125221018546368     
  0.641752038508410      -0.460496557505794       0.464644648190890     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.89872143009259       -7.49211259094458       -18.3946771554840     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.47065086215378        7.52207918504717      -0.491169075650107     
**************************************************
     Configuration num.    347
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.085402193418318E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90218098670642       1.851812718006055E-002  5.774369242989998E-002
  3.840046982197245E-002   7.92141336162594       0.111470975989757     
 -1.595144209565194E-002 -1.638673840531824E-002   7.85118663965907     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.323692500732275E-002   1.93087869962978        7.77320833425732     
   4.07806161239000        2.06390206263972        7.67214455062171     
  0.122805149173312        5.95536080219983        7.81606790579582     
  1.115092157608356E-002   2.06622933711007        3.54264377058163     
   4.20804267849713        6.22042130610949        7.87327469989778     
   3.73179125871530        1.92855512600868        4.01111933269097     
   7.78153913070971        6.01996705321884        3.88452729285474     
   3.81504952465161        5.87629904232949        3.88459347052624     
   2.10937739700265        3.98696513987013        1.92496883458157     
   5.87144734425271        4.00713842642234        1.99150021002684     
   2.12926170474617       6.200557784997075E-002   1.65176010266810     
   5.89245768217456       0.100713794421728        1.80869048742181     
   2.06182100378461        3.98615340758817        5.93271793068729     
   5.98408683221872        4.03839736784660        5.90269204194753     
   1.87193183639452       2.855664087157932E-003   5.69882042871057     
   5.94858453518774       2.374529793021479E-003   5.63636213517272     
   2.19223834599998        3.55399185477224        7.75073360786621     
   2.03718970275692        1.97579777505240        2.17205064742631     
  0.117327966778066        4.09062929284398        1.95616845833858     
   5.90032443069051        4.37130913389124        7.94465148236720     
   6.09307785905631        1.77360243928599        1.41294511864968     
   4.00957014923153        3.98662348319175        1.95254936992175     
   1.73791154028280       0.331727871602470        7.56497312180509     
   2.28169704683191        5.91716054429366        1.50943283844313     
  5.051066820383085E-003  0.144920818614098        2.00425844020474     
   6.22687389014342        7.54458542305231        7.64627513032223     
   5.88778730949718        6.11617239434702        2.37075163390343     
   4.07047073775743       0.244566717778125        1.54070935229298     
   1.89138729198626        4.26260504945690        3.90060053330753     
   1.70430114937381        2.05958540223688        5.44786772069609     
  1.834720911812254E-002   4.32223539019097        6.09755043269667     
   6.06562134842237        3.55736601954769        3.80879498179085     
   6.16949233152248        2.04857303502503        6.07840230009321     
   3.95970086920933        3.69707416199580        5.80533517336894     
   2.27062232879875        7.61006325111877        3.72489399741370     
   2.23982258249440        6.02454271888418        6.23175198771538     
   7.85458290053430        7.68764376649873        5.53398453354737     
   5.67032428897351       0.470712558185424        3.71193858803531     
   5.58337245536381        5.93496036720444        5.54453409470141     
   4.01344257754271       0.433670390582687        5.97252942853497     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.575410014142     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.306288183888259       0.920461426988277      -0.955223971408466     
  0.372806730534657       0.472533869224132       0.503685780254150     
  0.406588371038856      -0.452425970567798       2.190458353075166E-002
 -0.437550893619223      -0.425901020315923        1.30736648846373     
 -0.560237359935756       -1.27160457755988      -0.771388692899846     
  0.946190097989362       0.321595413172490      -0.652823940046207     
  0.442012583986630      -0.437066054657947      -0.206351908405611     
  0.257128931211749      -0.141610405736357       5.703058563053432E-003
 -0.677460177602984      -3.534877650986935E-003 -0.702244444399985     
   1.47717858298650       0.227614255616093      -0.677503319459432     
  -1.24524939117350      -0.432849941796671        1.03235099734653     
   1.58388864307716       -2.02606372071837        1.15277833017028     
  -1.12906048962768       0.419412009955341      -0.868134503242291     
 -0.102101687810016      -0.973549615717989      -0.196467700846169     
  0.565559038892175       0.131092546974809      -0.561484316455031     
 -0.544047033977571        1.26793787034526       0.178596389205813     
 -0.780371527071065      -3.494407652450763E-002  0.849791115585947     
 -7.847815327531886E-002  0.659724095171119      -0.293796296610595     
 -0.461298261202088      -0.135243382018966      -0.816039383531368     
 -0.219302771478977       0.144042497845162      -0.433188607761496     
  6.922671833571142E-002   3.86434854611959      -0.719544264471069     
 -0.253204451760186      -0.314973785103436       0.673509751636573     
  2.836708455663681E-002 -0.184026450607379        1.27168489349208     
 -0.545418407992826       0.791968381569193       0.115025471427501     
  0.184087331881669       -1.03871942574444      -0.392476040983429     
  7.322375197966821E-002  6.481135237956710E-002   1.24603556012451     
 -0.193411392766602      -0.336994409804882      -0.301122680494669     
 -0.872578936536007      -0.556235942376907      -0.718732993484037     
  0.434362889452602       0.428209724157206       0.289916607551586     
 -0.150910375665423      -0.586628054768999      -0.314920881253967     
  0.383450649173850       9.379077818312408E-002 -0.421031718597128     
 -0.319734582104958       0.562905766183301       0.690041459538558     
  0.443971825067974       8.742164957748948E-002  0.536451983892015     
  0.371144910678297       0.183332877784974      -0.598097855923584     
  0.107472686527977       6.050596079803054E-002   1.09746813297432     
  0.348378694241810      -0.467527333577355      -0.212188958316272     
 -0.186927687164073      -0.158677664467380      -0.229416471678318     
  0.118820336834154      -0.258024700002968       0.788075533892684     
  0.202439026837749       0.266285089374455      -0.430072007864163     
  0.274050668817122      -0.718344387511629      -0.288733859472548     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.2498612421571        9.47724390903326        15.9766302484588     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.72913382319581       -3.30475868041365       -4.44185815331924     
**************************************************
     Configuration num.    348
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.085402193418318E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90932669768199       1.898179121781689E-002  5.760276971394870E-002
  3.840212349063805E-002   7.92256360651197       0.113427434101119     
 -1.592128754625624E-002 -1.635576097332515E-002   7.83634478436370     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.583699480791522E-002   1.91776749737120        7.75818704601183     
   4.08127912859467        2.06193951997945        7.66985729666009     
  0.132849663378803        5.97153259116295        7.81861019030474     
  9.500401293888029E-003   2.06620070587413        3.52241979530071     
   4.19823688793232        6.20508010107223        7.85891709044424     
   3.75585456872990        1.92884064166592        3.99331128169326     
   7.77887428054406        6.01886752230338        3.88007483998961     
   3.81000625159022        5.87175017771832        3.88133475298645     
   2.10980788156251        3.99123572584100        1.90812227402678     
   5.88146057213819        4.01592125163263        1.97126601107449     
   2.10280404571921       7.991978454366556E-002   1.65255342826327     
   5.89375309766145       8.841220093783075E-002   1.80250648393520     
   2.06649051529787        3.97280072405105        5.92615852696985     
   5.98291680506349        4.05534286173693        5.90123823595459     
   1.89819333073930       3.617736394767510E-003   5.68647566063186     
   5.92839704818559       4.188429865964806E-003   5.61962252482410     
   2.16245994694727        3.56447835970221        7.70310768548661     
   2.05235212875386        2.01284853113675        2.13819695129552     
  9.859954711157719E-002   4.09391444732289        1.97282930452754     
   5.91297408778572        4.34374988667637        7.93509845414017     
   6.08822207998490        1.76085602633884        1.37871628326030     
   3.98736344707866        4.00556440449397        1.94499954065522     
   1.71811198078466       0.292784611686061        7.58918738479532     
   2.24721340544117        5.98477299824186        1.54745888834965     
  2.062382202428314E-002  0.165696283626619        1.98272774852199     
   6.20163763549363        7.59521949918803        7.59610624669264     
   5.86797081820757        6.10338258330637        2.41575828161067     
   4.06501789512662       0.213156033522311        1.50994918437884     
   1.89634618359633        4.26982668386063        3.90311773340768     
   1.71236688213636        2.08811600430053        5.43841885630907     
   7.91569106756031        4.36903149562447        6.17815444157505     
   6.08739266673417        3.55192975550383        3.80037493343273     
   6.22125613478334        2.05267995652140        6.05279889948249     
   3.97337324811928        3.71842144077826        5.76518900254443     
   2.27947031149488        7.62594088469178        3.71416052100633     
   2.26924045613138        5.98032809842278        6.22811313985536     
   7.87064053825402        7.74690857764235        5.53935385758299     
   5.70031169970011       0.506807631025820        3.70575930384014     
   5.62158248366947        5.96172112453839        5.53556774658940     
   4.01518377881970       0.409949188105093        5.97779447170077     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.619010263188     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.574163345682271       0.983859207986649       -1.18267043138253     
  0.494662593622758       0.436305253767718       0.367570609346331     
  0.337371719640633      -0.369540720203957      -0.198504144579966     
 -0.460861775707204      -0.375755169376450        1.60245545596500     
 -0.573116195683283       -1.08293836836854      -0.700388446280555     
  0.799297059816655       0.431539601429040      -0.588543601185155     
  0.544525121542851      -0.354385188162823       0.109240739120655     
  0.159652766201137      -0.201913472176639       3.176360928036848E-002
  -1.00433619745052       0.341968003542567      -0.437220077413505     
   1.26005067204962       5.703332310783027E-002 -0.164476161821582     
 -0.853361760149243      -0.556134865084489        1.25922913225065     
   1.42932932094127       -1.74290120205046        1.01675708659449     
  -1.25028422203795       0.676511500236774       -1.46852537102856     
  0.203588197865536       -1.18546823213363      -0.337612739611050     
  0.274459280282351       2.927949750506629E-002 -0.503955001136541     
  0.180742005086200        1.46076494766688       0.144481409078730     
 -0.467214365704431      -0.155079075489992        1.34925564102724     
 -3.422142745697983E-002  0.158601657719690      -0.278677711446494     
 -0.296215666769383      -2.943585320151412E-002 -0.951908652263715     
 -0.407520121162916       0.372123140788467      -0.554944063273725     
 -5.001523749872084E-002   3.74598405782849      -0.571139393420326     
  0.297355940814701      -0.267936768594797       0.537776344762566     
  0.154579229533851      -6.518237395455292E-002   1.01996753710245     
 -0.455984301087386       0.203563275608724      -0.108533893503455     
  3.878827110538721E-002  -1.14074561134307      -0.359812751938033     
  0.201262266133551      -0.444972229340044        1.69130409454522     
 -3.711723112997475E-002 -0.105304657377437      -0.554283648504086     
 -0.905831556372866      -0.392855459766459      -0.574405916883691     
  0.362504411805598       0.450530471050338       0.312289534348927     
  1.076271408541518E-002 -0.340378700519537      -0.198998212032795     
  0.480195928984767       7.686662415606545E-002 -0.590198866514173     
 -0.494040572385771       0.646224149882248       0.562872205428920     
  8.105290611714838E-003  0.126908135141555       0.553703227744389     
  0.344231307230561       1.914059834667116E-002 -0.365801886585583     
  0.155128947276029       0.252594618317814       0.841635914273288     
  0.304865492046859      -0.509631121787454      -0.177097408143184     
 -0.265560490412755      -0.449778256847852      -0.385665081294620     
 -3.544124404827372E-002 -0.364118798111757       0.746497202666773     
  3.286560222856378E-002  0.144480841309905      -0.480098577997231     
  9.871784604425229E-002 -0.485839767699765      -0.410725486422161     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.1872227079935        9.23222457707084        22.3452296997022     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.3130730267893       -3.95309141831495       -4.47334641914463     
**************************************************
     Configuration num.    349
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.085402193418318E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97911131627992      -0.233459570839481      -0.169332796474744     
  3.795345423713425E-002   7.75539406510000      -6.785486163118531E-002
 -1.628382241407852E-002 -1.672818899599010E-002   8.01478187456173     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.91161280248309        1.53461903163568        7.60426523737402     
   3.88030305018372        1.74786221332172      -4.025787311044177E-002
  0.104122584408734        5.60220246522217        7.57629768303213     
   7.74923178530085        1.57650275646376        3.69255261143886     
   3.93142351259306        5.64375255079421        7.62650228303118     
   3.98618047887104        1.82072333115404        3.84037261728647     
  0.268612929092358        5.55489881337333        3.79751173575237     
   4.12107560796954        5.71929717433285        3.50006365944424     
   2.07135321468588        3.78322647526510        1.66831077240080     
   5.95978039676372        3.66573357114379        1.63494103316737     
   2.00247267885836      -6.212197320384202E-002   1.78996021494118     
   6.03917203055143        7.37962641955438        1.58313570372638     
   2.17517293894542        3.73954730449698        5.64458385621800     
   5.99076856025896        3.52320233251786        5.82600966851185     
   1.96648438341003       5.481029717981586E-002   5.71644895449645     
   6.02687437561544        7.45062369928531        5.53906988651661     
   1.95613282595751        3.37889018994168        7.69227490479997     
   2.35385683359901        1.96029459220043        2.03170459772162     
  2.448861298592645E-002   3.61404040988524        2.23428640678515     
   6.42894638609963        3.73344537917842        7.78536048327476     
   5.91191078966617        1.65202569505802        1.44555732135278     
   4.08436600352524        4.11362881374239        1.26165108215911     
   1.87529262347661       0.300485853503494        7.70950010534074     
   1.75958016366649        5.64978784457290        1.29276204656234     
   7.95866411509789       8.400395761851015E-002   1.76673987641055     
   6.18295664459955        7.00191965690301        7.76451818828613     
   6.35834531352454        5.58007104438724        2.16585693904565     
   4.07319638144276        7.30779678929550        1.40632714347784     
   2.52470903115554        4.18038731182805        3.77084084559001     
   1.74258133110448        1.98953048416610        5.22260765333828     
   7.90488264364245        3.89855092383820        5.38889281732646     
   5.59427335114572        3.33426019645527        3.67065017396699     
   6.66444923855134        1.76884443438783        5.67973727489891     
   4.07672010728103        3.16425925713718        5.99716541974378     
   2.13187326987707        7.35323791226735        3.69914287070363     
   2.17102991679507        5.78093622878852        5.98308761457071     
   7.95451108967411        7.19359314652461        5.46768118034921     
   5.85244336451373      -0.111268434415049        3.66810986072439     
   5.59102008009767        5.50519591970554        5.56020799270563     
   4.12594309018822       0.255117632503040        5.89730463390708     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.402915111001     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.454349030725762      -0.103928674286977        1.40500965290429     
  0.141074288627654      -0.107158434096792      -0.629836763895232     
  0.118553830013560        1.08097951067976      -0.128058051386042     
  0.609501478041134       0.208886611751611       -1.68357410655581     
  0.412656593714107       0.806777041909395       -1.25145077468012     
 -0.589372560637288      -0.818184828745397       0.375355817599948     
 -0.164559825032391        1.11090399721531      -0.629473592101456     
   1.08889494912716       0.365722908069878       0.449881484361211     
 -0.728773956228905       0.210004918166967       0.319615375181430     
   1.54924742471077      -0.393196579056500        1.33000942744644     
 -0.907343509913492      -0.176863599229131      -0.119424681752958     
   1.17245213188818        1.18056488294307       0.493818974078730     
 -0.652015438125471       0.677234898851938       0.961823597023395     
 -0.210549396525618        1.57627446402125       -1.53814731506779     
  0.393005142211541      -0.822991839252587      -9.332181537044784E-002
 -0.220376921915846      -0.252845153372211       0.927473408670185     
 -0.812888286144803       0.235482233484925      -0.291065058947820     
  0.467152857125203      -0.789725842559748      -0.202899637050314     
  0.323796324516653       0.103513012199081      -0.316857120066877     
 -0.382419525635059      -0.201921288744206      -0.706274789679141     
 -0.940771381037378       5.158535060691497E-002 -0.425950149051020     
  0.151506031682188      -0.848031519986313       0.899943043384784     
 -7.633342687669518E-005  6.018542244690702E-003  1.299880979181080E-002
  0.217199338984202       0.429275119086136       0.340381612539133     
  0.380799645464601      -0.632337595885277      -0.343042229425153     
  0.159160872631717       0.419356814338574      -0.847047982934588     
 -0.636761403096600      -0.617102972969966      -0.631030724950884     
 -0.248165642399916       2.712354611802030E-002  0.482096149609632     
 -0.936360746360545      -0.706434060529290      -0.404085658662268     
  0.192378382014603      -0.995038143641086       0.189209072450375     
  0.309272327244612       0.242376434693340       0.425116902809828     
  0.641496712101939       0.730252533939825      -0.382170076853358     
  -1.64891482085808       -1.51524054364894        1.23250300622239     
  0.687935253312846       0.465222776373156       0.355228352184945     
  0.406363046758323      -7.114468129009738E-002  5.333919987894810E-002
  0.271195318669616      -0.961069228901149       0.374955631678455     
 -0.554117603145469      -0.248899732647263       0.122591785085048     
 -0.562467909380397       0.734104546060494      -6.453846144255898E-002
 -0.215894111705294      -0.122629779104827       9.610477623204019E-003
  0.274188714146356      -0.231005876415994      -3.612314576292424E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.57917948019693        33.8218380979528       -8.19341404547441     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   25.0800416472006        2.08873009671105        15.3350536735193     
**************************************************
     Configuration num.    350
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.085402193418318E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98599999041129      -0.234731143938690      -0.166036529301969     
  3.792735106747461E-002   7.76083276825283      -4.182381255531308E-002
 -1.627620582896227E-002 -1.672036456313689E-002   8.01103304540479     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.92925405287564        1.54461922080656        7.61943345740816     
   3.88773775419774        1.75725096890141      -3.148649530474332E-002
  0.104739310761937        5.59623079547750        7.59642759635830     
   7.76600534534536        1.57899507190682        3.69035461840098     
   3.91978606949917        5.65303084722113        7.63504810410228     
   3.97836061660642        1.80478009882795        3.85402192449861     
  0.276083422788372        5.55712293834027        3.80737181221678     
   4.13448678502380        5.71300009052647        3.51349456126147     
   2.08368555344431        3.79300116848888        1.68299226781256     
   5.94689840381104        3.66246050692122        1.62413400010660     
   1.97726223118584      -5.464616979365209E-002   1.79559184623134     
   6.04985438973217        7.38598178599753        1.61351831601715     
   2.20871121138314        3.75252913789898        5.63271556079109     
   6.00183840989623        3.51068576517964        5.82712728234254     
   1.97851647153783       4.280693508586027E-002   5.73661208959804     
   6.01692981855338        7.45029459891600        5.57603763373356     
   1.94687587252730        3.36665676839429        7.66791364574628     
   2.33032750995693        1.95971670170574        2.06074214227371     
  3.321689759791168E-002   3.62102632466536        2.23586141361689     
   6.43071999533487        3.73911958675828        7.80995051850696     
   5.93515673284870        1.67526835801873        1.42013469897690     
   4.10201406125212        4.13184463351583        1.30754142525042     
   1.87177279278650       0.320497471881713        7.69127426871390     
   1.77235511067702        5.65217901953125        1.33008627494808     
   7.95330712853999       5.291452611318891E-002   1.78544327738822     
   6.26329752100822        7.02485061436091      -0.168149309122372     
   6.38785205620865        5.55386392685662        2.25341750723034     
   4.04988475287878        7.34099064058590        1.43686005474852     
   2.55537752356613        4.21475515793965        3.81787636289022     
   1.77272221817398        1.96308744281322        5.21550641659939     
   7.92385307050552        3.85843657505620        5.38339662612265     
   5.59782994962713        3.33727099003114        3.69113465200317     
   6.66357184892708        1.75587109890698        5.68290763982648     
   4.07821811121330        3.15303215507722        6.00949631245893     
   2.08208274727742        7.35951365773541        3.74023726764920     
   2.15155457608996        5.75381734019164        6.01605459043130     
   7.96454151143646        7.18730734182614        5.47954235117821     
   5.86142184305373      -0.101021640361382        3.62167114251348     
   5.62685408615816        5.46020905221372        5.59476559943155     
   4.08691484326894       0.251349938634565        5.89349955051458     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.184133388691     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.284902792481482      -8.287634347480956E-002   1.19604841896970     
  1.138996896722066E-003 -0.176104674191632      -0.599017114252160     
  9.234620244980578E-002  0.988595973390495      -0.252169804486423     
  0.574701987431384       0.136931401968364       -1.44079451623016     
  0.511105623287503       0.787270668950362      -0.998485572209000     
 -0.365521176047849      -0.726662462288446       0.276511787955572     
 -0.205768305638012        1.12669875663881      -0.432516775698194     
   1.42769535676279       0.655939743076977       0.353295513336040     
 -0.953923132823309       2.395360322764011E-002  0.271259059611031     
   1.98562156064739      -0.283204753692956        1.95964766954320     
 -0.724239296898198      -0.231174042127972      -1.418743869353798E-002
   1.07693243130492       0.933056783556291        1.05411062062668     
  -1.09841709369590       8.255907035698308E-002   1.37929563525848     
 -8.549111028073778E-002   1.56140389124814       -1.60822154975571     
  3.245667661312211E-002 -0.741950869798326      -0.396733219263160     
  0.174676900016593      -0.222006566092222       0.570143294882775     
 -0.580933340280005       0.362147636387075      -6.561617668953010E-002
  0.529259831975980      -0.653775063658195      -0.325936868727617     
  0.418743625988509       1.267823524638049E-002 -0.384792526472146     
 -0.359021341029259      -0.157966239245813       -1.05282925095965     
 -0.982792035430187      -0.100821836490355      -0.396780511010242     
 -0.182879862424690      -0.746419859736188       0.570172857290395     
  3.158802587011267E-002 -0.172390943331847       3.685217013347931E-002
  0.210563557284683       0.502183748140372       0.155990243246556     
  0.549766089675387      -0.448104927483236      -0.396831187498130     
 -0.174254900180456       0.179392895071911       -1.38199678419806     
  -1.05628235770883      -0.293244865343525       -1.13444869846665     
  1.478495301266667E-003 -0.121658212412812       0.279769273345452     
  -1.08210807507327       -1.01278578752434      -0.637432062664417     
  0.179105313421878      -0.450853707471066       0.157559422615764     
  0.245920244281725       0.312409044542204       0.560690242468446     
  0.462878756670621       0.476205818808258      -0.424005770221948     
  -1.66872101619279       -1.51083727650915        1.32751828837554     
  0.829127145418529       0.465418673994072       0.384303135397267     
  0.678589668675134      -9.513917023677353E-002  0.181280380638258     
  0.438574275976068      -0.722604209856691       0.463395329903303     
 -0.369780477826813      -0.216864403151918       0.262189185007797     
 -0.741306177147078       0.782781319306736       0.315769584258549     
 -0.413998400325499       0.253602973847993       0.117962719848970     
  0.322993934972926      -0.448953999806219       5.925176695399330E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.66267576444860        30.3882744279563       -6.38629856540663     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.8805783751375       -1.75008649334153        14.2570196080990     
**************************************************
     Configuration num.    351
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.085402193418318E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94807514754914      -3.788370018259202E-002 -8.083206394548177E-002
  3.913733958804728E-002   7.99301414838818      -8.033034361567302E-002
 -1.607532492351746E-002 -1.651400185149117E-002   7.91216088869432     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.448803442285245        1.33796638360491       0.262078613080919     
   4.37607321995739        1.60887066602321      -5.300762546631700E-002
  0.351686524344573        5.53551100965998       0.291576616171846     
  0.179104501102879        1.44287735798027        4.34797578950321     
   4.39109050060851        5.61045810842557       9.711690325107908E-003
   4.20832843178816        1.66074644735817        3.88263540841554     
  0.508742103408064        5.52842080277822        4.04729543580533     
   4.46333153434210        5.58003586312053        3.95457236382462     
   2.33677488863608        3.51546579316652        2.04253745712474     
   6.35770266630997        3.62950329215207        2.10690805599980     
   2.53502232099484        7.53651861428198        2.09676478584115     
   6.34118125304754        7.63706217385448        1.98806487208282     
   2.33565976735118        3.67575235904791        6.06523287163395     
   6.36832264340947        3.53870820552899        5.93268769212713     
   2.50594787112600        7.53601470881697        6.04588600876773     
   6.30934172144071        7.51890566144777        5.95605630336827     
   2.60305172960136        4.09217222073614       0.225906791520403     
   2.87461901657998        1.69174228688897        1.94241917790944     
  0.370834171656197        3.45644014496994        1.60629892803680     
   5.82636559124733        3.90053565925832       9.577561054743429E-002
   6.13430094473229        1.56022089996058        1.80257098497614     
   4.34876149422983        3.58321621583538        2.65064832909492     
   2.08846399123724        7.54004822253819       0.104883469957922     
   2.41531795354654        5.63321100491239        2.43462214149146     
  0.733201065151371        7.82447689826660        2.34673287384373     
   6.74510375169011        7.38831512062773       0.235539001278421     
   6.50220177175084        5.62712778700843        2.20544546036752     
   4.37511542517429        7.21618093548078        1.71142041630429     
   1.77124944689473        3.18930784453268        3.94267784336048     
   2.02757053764564        1.71639179873083        6.23392273311617     
  0.228568127425850        4.04221975205385        6.24084416944478     
   6.56302678588883        3.47434778804950        4.09725792636444     
   6.47244800989087        1.57233937127061        6.35224195435594     
   4.21497763556189        3.36868960973425        5.91771336560216     
   2.59493789333164        7.56385819053142        3.94435288752196     
   2.74751338359373        5.54721617587384        5.62776616048240     
  0.469417522018496        7.40363880675105        5.84231369410439     
   6.05868038467212       1.283853662199336E-002   4.05644660075912     
   5.89765205713474        5.55029635097406        6.05474027374525     
   4.37438807236132        7.75493280826919        6.36864870750310     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.635273798667     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.455184159954151       0.214393108435198      -0.146006957710840     
  0.390130187531663        1.29985598885040       0.420680682641371     
 -3.905252864598832E-002 -8.278056861000621E-002 -0.655050509137523     
  0.992976867930486       9.550701788910924E-002 -4.558509481631846E-002
 -0.263708597530824       6.451366247199494E-002 -0.513511269797092     
  0.127958873297563      -7.751963991295623E-002  0.963448744602430     
  0.787022305317720      -5.310495415150396E-003  0.664091566133289     
 -0.368637345093058       0.248356987207095       0.165505520646715     
  8.341094926830536E-002   1.19522676886159        1.04997625202311     
 -0.591528482978491      -0.939047705100767       -1.22003718455278     
 -0.294641999638214       9.670299973871449E-002 -0.543033774866772     
 -7.012997740706282E-002 -2.227683964705721E-003   1.24806328044328     
 -0.251910880221828      -0.451722788345830      -0.310745705930576     
  -1.83601092265928       0.907382331895222        2.57998376087756     
  -1.41383209979747       0.112633719777322      -0.446517582030007     
  0.257952455718977      -6.831691984896031E-002  0.745439243382786     
 -0.384730971298488      -0.843349874557158      -0.448330991011686     
 -0.779980315500816       -1.63604853980138       -1.01366767307147     
  2.741148626543966E-002  0.190717185781311       0.306055289258260     
   1.22342125998504       -1.28345517424418       0.579604389535881     
  0.138872006064586       0.262384772859188       0.159827210169211     
 -8.657634950608545E-002   1.26494364656295      -0.505274743542592     
  0.378221874361220      -0.663463134721864       0.564938643662400     
  -1.20987704515286       -1.42350034131801      -0.471217484794996     
  -2.22684295248177       0.373381710013157       1.281285668694376E-002
  0.296419083396411      -6.198628899850671E-003  -1.61947138156790     
  0.851420129659239      -7.168516329277841E-002  0.790523246181342     
  0.228288960069039       0.976509415391832       0.723079633397027     
  0.446609861684953       0.803443663279833      -0.113361846365662     
 -8.711246387660052E-002  0.147028897031567       0.481981195099331     
   1.53487873363834       0.268386253078468       0.203619759807081     
  0.434050322304989      -0.241417333697731      -0.932460638992484     
  0.670288015761941      -4.573373305559982E-003 -0.294123807391798     
  0.594728570694299      -0.941244682520203      -0.845465547460783     
   1.37335028942962        1.40028167667070       0.989031269447171     
 -0.794476765354129      -0.746682704618617       0.371840486557298     
 -0.387947291996687      -0.345810603824924      -0.551278100963407     
 -7.092401533603283E-002 -0.767172789219652      -0.512248073471210     
  0.904940205362182       0.632451617698547       -1.57664574867454     
 -0.130637889554029       4.841554102020393E-002 -0.271824436695088     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.1421742759750       -20.1460395684389       -1.76982800419631     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.08001447999541        12.4189141005397        8.38401826350688     
**************************************************
     Configuration num.    352
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.102252810946129E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95991569111727      -4.950905942453804E-002 -7.530990882276656E-002
  3.915438217076993E-002   7.99817936727426      -7.630190387499425E-002
 -1.607688591186383E-002 -1.651560543740076E-002   7.91292919609033     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.432821612767239        1.34785704583004       0.266747872814037     
   4.37644794571076        1.59633255849403      -5.167475145569896E-002
  0.334930364530111        5.53549279843979       0.291509939407108     
  0.179610773457962        1.45031440809590        4.35191015988804     
   4.39705820894790        5.60518434087483       2.487870620607439E-002
   4.23230265795077        1.66193481088787        3.89709818632908     
  0.503405380628589        5.51679595736789        4.05357531613206     
   4.47512737698990        5.56549692515229        3.95927347817621     
   2.34497425506385        3.52438054328012        2.05490938378802     
   6.37008121339447        3.60593858244688        2.11540112382181     
   2.53531166539830        7.54635796619154        2.10348401483150     
   6.36120413078000        7.61846489462774        1.99356632887745     
   2.34522178725534        3.67575428860388        6.05645980869779     
   6.38962889476975        3.55554215311081        5.96416621718613     
   2.48584827123637        7.55648250691029        6.03445509459640     
   6.32597192202328        7.49612889075743        5.96622918797878     
   2.62373802404475        4.09084211019643       0.206341862858113     
   2.85839795033152        1.70304185688683        1.91700143143491     
  0.380713859809616        3.48704701512941        1.57634436935099     
   5.88536031474312        3.85149260537041       0.146870205860484     
   6.12326236184610        1.58366011921439        1.82244663765589     
   4.33202217376430        3.60302224864030        2.65112016640457     
   2.07471993593701        7.55321665222889       0.144235498178900     
   2.42299790310770        5.63309955096147        2.44299981183537     
  0.731829080637006        7.86393163144677        2.33278275843167     
   6.77641739988213        7.41577173824652       0.224644670765507     
   6.50346204360561        5.59085721641284        2.18841513771222     
   4.34270810290572        7.20696075467289        1.75830626602615     
   1.77692239940321        3.22134626921675        3.94515058777210     
   2.01237004560085        1.72273252004446        6.25451990918255     
  0.272221452939029        4.03883029359536        6.23343010166421     
   6.59156495839439        3.51133003625988        4.09833599490788     
   6.48282618008420        1.50883353433644        6.32685694911515     
   4.22259836204046        3.37128786693009        5.92423835414263     
   2.61331167265312        7.56797777592629        3.93067019091424     
   2.73279065502264        5.52112863198803        5.63234560186627     
  0.466603141328810        7.39911984469360        5.83119193999619     
   6.09616750933577      -2.302594379337364E-002   4.07819423063900     
   5.91972262019252        5.54983272677457        6.08722331123562     
   4.39913932037761        7.73948515399898        6.38406377321644     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.988642059157     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.235124974549757       0.215666899409423      -0.121837328882165     
  0.349767385574442        1.22376775654888       0.410897925922218     
  0.218543176201282       1.091561380952385E-002 -0.702441353957488     
  0.974326959208151       4.291872830421366E-002 -2.008567119564780E-002
 -0.222052464200901      -4.177501839582761E-002 -0.367871893969820     
  2.965321783666349E-002 -0.155444109092883       0.579168583019097     
  0.884512086693375       3.543249241208821E-002  0.638676133004869     
 -0.543782432417140       0.430015562525614       0.200490970761755     
  9.081582901896655E-002   1.28232839721368       0.662870422536811     
 -0.580434475088023      -0.782204053693654       -1.24563308106813     
 -0.653487564381792       7.259818741001492E-002 -0.721034157270371     
 -0.139549768308488       0.203387869236629        1.26707895446442     
 -0.387460538579381      -0.460012603415340      -9.864266431759872E-002
  -1.54500901885167       0.435096993406759        2.17433820696608     
  -1.00268551024631      -0.107653916438250      -0.205582541681134     
  0.262503779877715       0.199728786337084       0.855749904170796     
 -0.370158898563727      -0.814383455741619      -0.229153952113140     
 -0.553267767637332       -1.57790820992639      -0.646784504260898     
  9.248140782126250E-002  1.139389535617873E-002  0.563600793199311     
  0.776197300895246      -0.854168133149481       0.178255553387659     
  0.150119499213270      -3.990436594023305E-002  0.327438880748728     
  3.820587372322604E-002  0.943498163564057      -0.366994367648314     
  0.481359119913490      -0.733804663585875       0.173430284565154     
  -1.32172891799667       -1.40986631464176      -0.471589320758294     
  -2.25392257309526       0.337353728859298       0.284987213489138     
  4.844323687052522E-002 -0.164817025487151       -1.35799146177710     
  0.778101964116035       0.155567417640381       0.720565245859627     
  0.928777065833677       0.878031774332007       0.383542962194806     
  0.408705913236847       0.574410041980741      -4.367467539625740E-002
  5.210220549635462E-002  0.139657024706956       0.281332045206769     
   1.15511355560554       0.259615976628971       0.214285915863499     
  0.308679527420662      -0.313108363317912      -0.848307011072767     
  0.606095124743421       0.366377154034016      -0.259079071906764     
  0.695510330811293      -0.984906486624449      -0.829767283121530     
   1.31238912699504        1.48652139403537        1.31800272188907     
 -0.627104041830049      -0.420166636775639       0.260051027429258     
 -0.575872699230021      -0.349229326601171      -0.560334966417746     
 -0.236152068019736      -0.730016943898189      -0.731035999621655     
  0.895987458331367       0.637295973979546       -1.41278105026878     
 -0.273882374839965       3.097651498920747E-002 -0.268229461687431     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.3079543206821       -27.2774395750226       -6.85458718551266     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.63597416452089        12.6795451490430        4.89916140431154     
**************************************************
     Configuration num.    353
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.102252810946129E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03132180739945      -0.111162236522540      -4.655927624396833E-002
  3.922491262946352E-002   8.02705460975116      -4.154194221032225E-002
 -1.607541424693550E-002 -1.651409361234260E-002   7.91220485311935     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.308920335258089        1.43786625611632       0.320312984920448     
   4.38289648119355        1.57384865151848      -1.768438246662333E-002
  0.253202744109635        5.52544850114953       0.264301730163409     
  0.230096746403136        1.50616133948768        4.36242480384044     
   4.39494149054672        5.57567381713913       0.131520335983712     
   4.41274005754809        1.66907384696481        3.99393820283250     
  0.486139964719883        5.42819825625962        4.12531566791618     
   4.52568547326204        5.49606388221704        4.00850656272079     
   2.39023635063045        3.65821606757267        2.12020566178945     
   6.44219077698516        3.43470044134620        2.10915842679561     
   2.38992575221991        7.64816992916462        2.11887670230892     
   6.45510666621543        7.53545991178612        2.12770287050831     
   2.36823235488304        3.59352608080750        6.01982619414072     
   6.43688963231518        3.64158879002473        6.26038312937402     
   2.29890350777232        7.65250501248636        5.96274475466391     
   6.48205023663000        7.47037583301240        6.08116431001346     
   2.78376807531104        3.85190179187687       7.165102818653146E-002
   2.61442505207883        1.58922108986515        1.71110457530630     
  0.502130334252283        3.52505556449075        1.67307060784344     
   6.22756152002299        3.46243498526924       0.153701111247416     
   6.04695856991058        1.58968873372074        2.14247798863774     
   4.27314278299633        3.82869350884745        2.44362177994751     
   2.08072819363533        7.27322817061595       0.180500656793177     
   2.04160586658547        5.49765786620139        2.31613775734425     
  0.230538751810173       8.160246052969665E-002   2.47929236357822     
   6.81071287571947        7.42243774068079      -2.720563750989243E-003
   6.67869434910779        5.46135648150562        2.17307396081423     
   4.49127324842245        7.29050363148929        1.92181082369293     
   1.96133327561699        3.42932592934970        4.03917899665278     
   2.02410324156143        1.64369649329762        6.38113704933333     
  0.566908180985727        4.06214350639478        6.28715786390687     
   6.80416466452580        3.50275419729082        4.01274046235330     
   6.71371753349679        1.39387587235212        6.09467326941935     
   4.39250556075717        3.13501962346022        5.70198610716923     
   2.95391851824178       3.635596855416094E-002   4.19069657838525     
   2.68100378576344        5.56696426403389        5.72665013310562     
  0.330135821200859        7.34236962817164        5.61390745669476     
   6.22905480148968        7.56088900218390        4.05344569642352     
   6.24449228804835        5.57978180108131        6.00352010943337     
   4.42487409535675        7.63381101938534        6.48963314095667     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.224040143527     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.05788266048216       0.424376651439806      -9.119656665848727E-003
 -0.693114402543278      -7.274637305217505E-002  0.363719378878690     
   1.45313102805330       0.339644645173821       0.145955349016704     
  0.296959006219621       0.537678732912427      -0.362024186111138     
 -0.644440546166115       0.999612768045400      -0.330904457223242     
  0.525629185952506      -0.606584874931223      -0.824553483618976     
 -0.720827269281006      -8.843055431946265E-002  0.208361349373727     
  4.861274736644065E-002   1.42694934679799       0.686709837988172     
 -0.629774288681112       -1.34477445450659       -1.03498410751168     
  0.418488357936707        1.15479231167710       0.476758318789465     
  0.607095435851774       0.105964588266617      -9.114908115589590E-002
  -1.00659234270276      -0.207680380593598       0.310680696432144     
  0.480033215924744       0.397541072510703       0.482948309394577     
  0.362355310374072       -1.09865997792198       -3.19737329511775     
   1.18933043312099      -0.758719841537214       0.977776824245322     
 -0.770805700306180       0.375917666017211       -1.67903027107047     
  0.438451561082087       0.106189931037598       0.125667955885787     
  0.152260640956626       0.315395217323257       0.232753052264390     
 -0.457793161043984      -0.866813923345588      -4.683099130035945E-002
 -0.685282748280346       0.192815845100896        1.12553258680491     
  0.148599032012398      -0.719072507946614      -0.748410900958971     
  0.557687656346580      -9.839155125625028E-002 -0.126967218670924     
 -0.497719208775603       9.578574395764365E-002 -0.174659695060304     
  0.518763193166082        1.60319298488056       0.141647598515744     
  0.913208624788073      -0.438322283106283      -0.580056675862617     
  0.191370089866348       0.157498954528060        1.74519135338001     
 -9.194905419856639E-002  0.283510077112926      -0.440583733637281     
  9.983931783947365E-002 -0.610334585884526      -0.548913227649336     
  0.356869223802521      -0.700621875853104       0.306305784670384     
 -0.223454803983875       0.140267286541706      -1.238405696310499E-002
  -1.19469842701447      -0.512104226784579       0.152718287502379     
 -0.269293410358301      -0.275675627533692       0.584628981296882     
 -0.201777828426481       0.377233843498414       0.701202732838388     
 -0.296382578816185       0.977872808912605        1.02394870907960     
  -1.86690568279046       -1.27041563567846      -0.731451068431829     
  0.540699891512318      -0.604763094046646      -0.446989845309555     
  0.387778448534688       0.313706996658264       0.330449171357754     
 -0.694632052682028       8.925410372509315E-002  0.600177374395636     
 -0.585299199440241      -0.594128014810096       0.361680167147840     
  0.777186297323396       0.465356411933711       0.309672714221967     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -48.0101098560928       -42.5777611887783       -19.0560366963636     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.7733636287796        9.00825131029396       -2.94054244742855     
**************************************************
     Configuration num.    354
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.102252810946129E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03636485388751      -0.117034099039739      -4.356838593451828E-002
  3.920634377094663E-002   8.02633065847726      -3.410269652126654E-002
 -1.606662387741764E-002 -1.650506336385280E-002   7.90787829560518     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.299246210075588        1.45010926346692       0.328998316608249     
   4.37979738585372        1.57440092183446      -8.828633247334331E-003
  0.250497630242294        5.52086243369525       0.260912649763509     
  0.239663879173306        1.51353705688326        4.35725952798486     
   4.38457104212824        5.57143250179149       0.147712937916748     
   4.43640357852766        1.66666676509119        4.00453394540293     
  0.478560967180732        5.41346753167953        4.13567188076613     
   4.52915720907235        5.49473286560494        4.01897338300184     
   2.38059914049037        3.65598222627577        2.11069984691017     
   6.45920157350140        3.43043377976020        2.11454945185195     
   2.36396327301582        7.66511305163470        2.12470863236960     
   6.45398398644724        7.52519274447295        2.15491086257453     
   2.37418692701701        3.57826639358658        6.02109126954509     
   6.44264222976721        3.63360401588426        6.26615526996730     
   2.28624544484171        7.64944622295523        5.96772113924036     
   6.49203377886078        7.48510154257615        6.07967464091824     
   2.83177867481854        3.81602180042555       6.997528562636630E-002
   2.59264635892683        1.60820800979683        1.69784967898127     
  0.520408186416821        3.47961607212876        1.70876773439800     
   6.22423538338387        3.43072863801607       0.121299675775952     
   6.04213706204640        1.55085409974143        2.17003851117250     
   4.27657766385581        3.84286194709248        2.39248936560294     
   2.06787143923558        7.20697357826159       0.146618321250370     
   1.99071361387116        5.55891439235697        2.28787498087548     
  0.189410641699611       7.739279321974331E-002   2.48476829942005     
   6.79314569368249        7.40603564410147       3.440374741977324E-002
   6.70368944908808        5.45987868585526        2.14688284165777     
   4.54740474837187        7.27214696087389        1.89892457539182     
   2.00916590528432        3.40284089772521        4.07952494961539     
   2.03057473600034        1.61298230038872        6.38434290304371     
  0.532993525425062        4.05653995125641        6.31728764167353     
   6.82507808140454        3.45373778275857        4.02486261587572     
   6.75222603844941        1.42230622521484        6.08044024177980     
   4.39398119138722        3.11888181161499        5.68562174393467     
   2.93456012162095       6.889833449585900E-002   4.19291039799518     
   2.70835418738378        5.59446040941174        5.72206166129649     
  0.331918006179607        7.34771447575799        5.58906144452593     
   6.19955045443768        7.49659590584096        4.09217720348522     
   6.26117097880850        5.53617274884601        5.99709056849153     
   4.42827524393466        7.63480367757135        6.52719333851130     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.282833360478     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.954874541526789       0.241391993643135      -0.107048349418031     
 -0.662288021701800      -0.123438228215063       0.413566257754850     
   1.33267755324066       0.571785376102067       0.270853660347339     
  0.524405922513936       0.547194393115605      -0.445338652803289     
 -0.445286476263751        1.08649869874602      -0.385601616410195     
  0.375572898575245      -0.641648425129697      -0.934464334539422     
 -0.616331199927603      -4.067660797210812E-002  0.159412975772132     
 -1.954236802748514E-002   1.27625657288614       0.618734940108328     
 -0.237525844605884       -1.00316654332832      -0.816903058122777     
  0.162257222202121       0.801935183658687       0.336220068982849     
  0.593378688741935      -0.113553870636809      -0.202558226471138     
  -1.06552317350621      -0.265457958566527       2.416363530920555E-002
  0.426542399064412       0.436904088776162       0.594074469702876     
  0.477854595211803       -1.17100501904576       -3.73934142364865     
   1.44606978627330      -0.775642932355598        1.00961707206377     
 -0.860132783676333      -0.167338776071308       -1.12967703800978     
  7.678570242955549E-002  0.113200470739786      -5.353861917831330E-002
  0.143746408620610      -6.986812358907470E-002  0.265092621194843     
 -0.733338035806963      -0.622499029981609      -0.158119100323797     
 -0.565276514525637       0.105292309044754        1.90822842031310     
  0.264542411780983      -0.334801060162015      -0.828751166912218     
  0.541226787450975       1.793760157035586E-002  0.160421993971172     
 -0.410095490465644       0.479726868441641      -0.286757364585488     
  0.632825726424878       0.781079223923644       0.334212418342282     
   1.18362882275186      -0.326061728261536      -0.536254170051360     
  0.368538610710398       0.312528124490162        1.17224379801631     
 -8.903785287543887E-002  0.126363706740910      -0.144961046551469     
 -0.361161266966010      -0.529527906340655      -0.264977938899004     
  0.150479766530712      -0.375682031124309      -4.317489447268959E-002
 -0.312886497791944       4.376780300488115E-002  8.665087119197654E-002
 -0.716449348513228      -0.649149467359747      -5.043882765926495E-002
 -0.327688020262970       2.957625755380619E-002  0.521840582016233     
 -0.394398116961199       0.183694510255978       0.795150986242817     
 -0.106049376859555        1.12518562560203        1.19703628227793     
  -1.86320847512044       -1.36534316673975      -0.456073573679518     
  0.283603411745859      -0.598573074063088      -0.502555765618990     
  0.353597767512907       0.259747240162788       0.388667851832873     
 -0.652977077691888       0.226172485858086       0.324405876796489     
 -0.602471689024582      -0.163645399700446       0.407061120419949     
  0.772776043556334       0.530757023743238       6.731453927620232E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -43.8555636734011       -48.2407462554322       -18.9602996834952     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.6815343679616        9.87335021509496       -2.50918586844821     
**************************************************
     Configuration num.    355
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.102252810946129E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05209285599762      -0.131444801078324      -4.688264032410695E-002
  3.901947902195970E-002   8.00816221148200       1.451013867208683E-002
 -1.601272671108023E-002 -1.644969540650786E-002   7.88135049268258     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.268227080487901        1.51463564917737       0.361010351291444     
   4.34990794218569        1.58528482247290       3.767515990406168E-002
  0.255229578761090        5.50561742854869       0.265743178463066     
  0.307703115970391        1.56461410634860        4.31658605486427     
   4.33004781568162        5.57610548235173       0.207155064244797     
   4.53416620887792        1.63620307939086        4.02877081905889     
  0.428758058750114        5.33401321286806        4.19206425871555     
   4.53751830677512        5.51513002519476        4.07101744315865     
   2.34005917360640        3.59439852617000        2.03109945593282     
   6.53146249599588        3.44378151770585        2.12827092153747     
   2.25470122812256        7.70936533421102        2.13092104663315     
   6.41738295032416        7.45173278407683        2.27068955062774     
   2.43898906815104        3.50900588052448        6.06137703753649     
   6.48383135641701        3.50848568501394        6.11944064351693     
   2.30868493013875        7.55725184965478        6.05932142864200     
   6.48077235507801        7.53178344147712        6.06749329324857     
   2.95456874765768        3.66906183634921        7.85768575593938     
   2.51463567410247        1.58215042884303        1.69989171411722     
  0.434679910198006        3.23589258892283        1.86390571650209     
   6.15498465107582        3.32867368337382       0.245239769087312     
   6.04842229592400        1.39258917850309        2.19384344417124     
   4.31556745841625        3.94484505209616        2.22686288267538     
   1.96110917289866        7.06565975024543        7.81844711530375     
   1.86993546751901        5.87520576080876        2.28180244861211     
  0.217688298114545       4.338857406808010E-002   2.42301198555256     
   6.81724787111825        7.42218358477138       0.306351885568111     
   6.79882486030132        5.45463120706492        2.10798753344059     
   4.64393079344819        7.10948541506401        1.82758589057544     
   2.21629146389087        3.25192771933748        4.20958404865404     
   1.97680606880851        1.42265060434656        6.41657830522323     
  0.352685857721054        3.91806807436615        6.41761779275168     
   6.82621466476590        3.29938930230887        4.11844498131898     
   6.85714188129838        1.55594691304828        6.12616307713194     
   4.40964648371995        3.21130789377808        5.77259664977685     
   2.57940583815640      -3.006683266390636E-002   4.07411917935859     
   2.80343335570608        5.68157090556150        5.61383201392701     
  0.428456411076638        7.34276267413789        5.55314307232936     
   5.99055848290316        7.28141384426657        4.23794372182642     
   6.23043828850489        5.38240217308110        5.99254592869541     
   4.50596513642425        7.75064326895761        6.64568769679079     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.703066665454     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.756938989039436E-002 -0.823128870808334      -0.855992107396089     
  0.145741023565098       0.452661607855145       0.862110668583178     
 -0.102674322694850        1.06037289728330       0.322883065772557     
   1.61507730241674      -0.635262912763032      -0.339786245636022     
  0.716085604007562       0.122951416459314      -0.990058638106763     
  -1.35280262372350      -0.584323472203816      -0.195447144439409     
  0.422833463136665        1.04644499928698       2.666302185822863E-002
 -0.915104336110025      -0.149118070157359       5.966601432317744E-002
   1.06891545446726      -0.283415418973746       0.393071376785929     
  -1.22915488717860      -0.103656039028480      -5.352205251274974E-002
  0.108570042660305      -0.408054888209700       0.478326277008299     
  0.801845239564021      -9.232719328094288E-002  -1.51639487448656     
  0.120362250815282       3.217829458226380E-002 -4.591885813165959E-002
 -0.612036251871986      -0.639426079523508       0.192495030395257     
  0.516452658820871      -0.264343553928854       -1.07544566421984     
 -0.133908303668238      -0.926393136800893        1.49738237436329     
  -1.27604026871944       0.453608481813373       0.783388206403746     
  0.626406043665693      -0.650975499204440       0.101354134778818     
 -0.168369483971639        1.15687051708846       0.417528473202262     
  0.407152122071365       0.554955719853733      -0.758929354731288     
 -0.190125077250856       0.596697836706670       0.277949795785174     
  0.195516681012272      -0.336175687364175       0.993419243273774     
  0.528820769541069       0.519521000875914       0.903696084295723     
  0.354373228463463       -1.92782146727236       0.200676505006681     
  5.633252694194406E-003  0.167600948130540       0.397703422153138     
  0.309599556328446       7.761213246466683E-002  -1.25792798032225     
  8.285130573017532E-002 -0.303781247365942       0.953365011698920     
  -1.44352151003282       0.350796760469487       0.966703871047462     
 -0.759813337835992       0.246635984962793      -0.944433986160499     
  0.153343223223735       0.101878019148200       3.029225177647275E-002
  0.867694482689889      -0.160986441757162      -0.446541430520354     
 -0.614037446585754       0.724744238586691      -0.482941393005371     
 -0.811910313439491      -0.594093865388779      -5.166749200574754E-002
  0.976689670656385      -0.349805864255728      -0.276271071824917     
  0.951462872107155       0.546271110717829       0.350734902258078     
 -0.679441461348327      -0.149853033844351       0.389569227674168     
 -0.589401335365178      -0.310868153436238       0.336141435448831     
  0.372423577570533        1.60833326752347       -1.18281256221358     
 -8.589433803284677E-002  4.880775468476900E-002  0.560905269182320     
 -0.379824870420972      -0.145641602444684       -1.03074498364543     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.9680687541105       -20.0338666478485       -6.08875410006361     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.1198129080152        11.5557612383547       0.557502878344184     
**************************************************
     Configuration num.    356
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.102252810946129E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05031614223063      -0.133896111901150      -4.981423172804129E-002
  3.897071622698748E-002   8.00350582079882       2.740009492860756E-002
 -1.600128488882207E-002 -1.643794135023082E-002   7.87571890893641     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.264286282407728        1.52644310200545       0.363484313853054     
   4.34197143040460        1.59115351313004       5.205795110763342E-002
  0.256668094937353        5.50769333979670       0.271575190937433     
  0.329677215205616        1.57486892652909        4.30623342588717     
   4.31963953637510        5.57889607261736       0.214308772483638     
   4.54522033981208        1.62428624755242        4.02976412687284     
  0.420743695318027        5.32097884736629        4.20377502726799     
   4.53428296193332        5.52153836326462        4.08318918746247     
   2.34399010355923        3.57911404177484        2.01747686154112     
   6.53359081376442        3.44509357691837        2.12753047299413     
   2.23658954032305        7.71235177862863        2.13298386827981     
   6.41185110767733        7.43026420941508        2.28127796297125     
   2.45467797180745        3.49647450019618        6.07611309591150     
   6.48563285892878        3.47085800126836        6.07935339884254     
   2.32241659374902        7.52233441880490        6.07723417779151     
   6.46910468597361        7.53004337806307        6.07724180177252     
   2.92818206526522        3.66009296529375        7.83543798394290     
   2.50985227496593        1.53617369780954        1.71804133972755     
  0.393668295101012        3.22547809553743        1.90287253403348     
   6.15333114430631        3.32481436656377       0.270172899537940     
   6.04182169686228        1.37315661358287        2.19533887553579     
   4.32019885644305        3.95759145672812        2.23566523768256     
   1.95591754903622        7.07117599848819        7.78687736085840     
   1.86307103894368        5.88269783878912        2.30718749080762     
  0.243013788496981       4.351225558067787E-002   2.41716135472612     
   6.83881222072581        7.44185666938343       0.328130453140427     
   6.80583763550596        5.44553880614537        2.14155401261549     
   4.60632255508805        7.08111225374409        1.85034484373371     
   2.23143182314799        3.23473921738364        4.20017513995970     
   1.96249594173737        1.38525423978675        6.42374650952431     
  0.357827025636102        3.87396430696349        6.41906385112649     
   6.79539207266579        3.30060047561115        4.12412918887452     
   6.84620519805861        1.56670464269594        6.13599552336646     
   4.43829174793470        3.23464957566996        5.79512765020587     
   2.55395109497106        7.94211127865581        4.08235239308091     
   2.79262046041699        5.69398641372778        5.59251840063575     
  0.432604384626804        7.32562673798182        5.56538436400000     
   5.94438907209459        7.28912621035858        4.21271600332056     
   6.20641025544301        5.36678378224162        6.00893002328911     
   4.51502788839570        7.77669132607032        6.62641299282164     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.589826578049     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.515445384656429E-002 -0.804180691534445      -0.924358925864725     
  0.260663456230900       0.390466892080838       0.791782715214573     
 -0.250290632566823       0.926411414849798       0.247888980167996     
   1.59334600678731      -0.838267142552331      -0.199088253631629     
  0.788982323544531      -2.321468925802346E-002 -0.960369970174514     
  -1.44312554934204      -0.532207642061963      -0.104524824328489     
  0.611631871960404        1.16737788697200       5.960501993051896E-003
  -1.01839359606364      -0.417172356438311      -8.466622850747933E-002
  0.897092865795187      -0.169485322008615       0.683684680357273     
  -1.50235380724362      -0.129000822054034       4.244795735896864E-002
  0.167058057062856      -0.968882370069025       0.817610554013755     
  0.749879836219709       8.101912326835492E-002  -1.57065263490226     
 -0.143495479382833      -8.202399267468928E-002 -0.953564652704049     
 -0.749492712710897       1.948903621077040E-002  0.844972445453593     
  0.164283479136165       0.282379611045134       -1.87983325602295     
  4.299511315874838E-002 -0.932673307708307        1.19076060648094     
  -1.05239025485306       0.503482942530163        1.52589601762903     
  0.694053838733532      -3.566489172796253E-002 -0.131101283646445     
  0.263576794982245        1.09103095579987       0.382601110829772     
  0.400811617122629       0.527891927301036      -0.933728146640469     
 -0.237415482709199       0.642701541513150       0.309657439023421     
  0.256879051370577      -0.463904774032063       0.767513979485330     
  0.504982154002849       6.754727502985325E-002   1.68566134929735     
  0.259899926676506       -1.92426050364513      -0.109296113342878     
 -0.379629459104770       0.199277894259062       0.369641071850554     
  8.385276576997054E-002 -0.166837757468136       -1.17330839877543     
  0.118740286442165      -0.164745977906228       0.743515801221545     
  -1.08508432813541       0.446762649920098       0.768847407638111     
 -0.702856006131454       0.225678218577097      -0.675009873977621     
  0.308744690340087       0.298992066438867      -3.664956952404504E-002
  0.804499925733012       8.368524906998447E-002 -0.367624951699205     
 -0.499043530826130       0.546834982627628      -0.667631740930180     
 -0.725446958583811      -0.857183666367509      -0.273991619650814     
  0.701198917788173      -0.603201725042658      -0.402819740810308     
   1.26841766408976       0.804618482581649       0.398033461572655     
 -0.647109584387785      -0.345856181409306       0.647294408083309     
 -0.704507058457266      -0.337120541893789       0.359977266656675     
  0.676308674014829        1.71388112027820      -0.715024194055889     
  0.117082578669325       4.419085469746310E-002  0.514329052781293     
 -0.591350928844433      -0.243008403751984      -0.892717621991633     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.2736192168131       -12.7799871090948       0.842748362629193     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.6815003121961        9.41597511498259      -0.468470021241260     
**************************************************
     Configuration num.    357
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.097396158629110E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91602461729509      -7.915152062691885E-002 -0.146454991418775     
  3.834611854308187E-002   7.94022335242836       0.183728121401395     
 -1.586364524705128E-002 -1.629654568261033E-002   7.80797365376640     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.271363277667846        1.65654864243619       0.238287578691619     
   4.23132332004199        1.68176866957129       0.198737214671484     
  0.282584274999759        5.54879391642437       0.381852866257540     
  0.655482976335019        1.57854463965076        4.20642981469117     
   4.16243357049696        5.66276020581709       0.197069740522690     
   4.41220544900731        1.46202138283858        4.04917806891328     
  0.408421443028333        5.26358630201492        4.30884373354232     
   4.34842291684918        5.60830947857101        4.17121565839598     
   2.35012641097539        3.51808134575719        2.29321280235213     
   6.15592836135160        3.53953140424783        2.08811419792591     
   2.30355552838547        7.22588541712339        2.35475649445188     
   6.33880044265532        7.56888586508105        2.15399731575318     
   2.36397517558285        3.43618993358573        6.09478461203122     
   6.27674231235048        3.41870585841268        6.06499252061733     
   2.31686910549835        7.48327023019659        6.15656352092206     
   6.25629049139869        7.37417483418988        6.07010368181447     
   2.48238083556166        3.87546181739850       0.241252977746254     
   2.56431875056088        1.75147048964497        1.94193451710873     
  0.334105881576396        3.14407711113440        2.08979122062270     
   6.32392218316638        3.63785776201137       0.144359229788882     
   5.94373862095228        1.44733303177829        1.63011386665640     
   4.23196048012913        3.78683018286039        2.37365321326129     
   2.17152837527398        7.07939136375435       0.345727268491100     
   1.99198940374003        5.33452008703826        2.65746355155273     
  0.546771350495046        7.90853992594556        2.44452411151820     
   6.40609311855464        7.29475682864553       0.200430290973962     
   6.48562816608671        5.48619827692682        2.16461320269041     
   4.23095960597239        7.00367549323611        2.22867896000777     
   2.34081629786610        3.23495022320931        4.17635453354997     
   2.01143313008533        1.62264242040887        6.32154041335703     
  0.377495319140738        3.60842207829857        6.04133799728561     
   6.40390550439986        3.41386982021352        4.11594238579517     
   6.64250906388573        1.33839204902829        6.00426775486125     
   4.25723011605559        3.00715567150938        5.96847198689462     
   2.56215108875425        7.84828957916864        4.09972072113001     
   2.64478833885619        5.28375861848709        5.88309073567377     
  0.467658930661202        6.97859831391821        6.09441179246596     
   6.14239743473348        7.40574117483503        4.17539337049602     
   5.82954638084974        5.47260796550786        6.07723755737445     
   4.32215496714304        7.56236614535838        6.34882135120690     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.950655666187     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.171839604528258      -0.506357177071069       0.742791193192053     
 -0.884157781210962      -0.391290894509029      -0.718382224920294     
 -0.316097659520105      -0.122226659895528      -8.091906365711572E-002
  -1.50815953372825      -0.566746655518370      -0.724051309882659     
  0.945365090084978      -0.535214124108049      -3.068196845656053E-002
  6.009842161686963E-002  0.485098224096202      -0.105035029345032     
  -1.16812297640525       0.623415461850508       0.239706923002396     
  0.304667295116551      -0.966991721735769      -0.242329071239682     
 -0.534280118884027      -0.161498780988314       -1.68383168235177     
   1.37968513242034       0.149559465080807       0.562529158541650     
  0.306511936281163        2.33585996430195       -1.25701583290608     
  0.237518983517382       -2.31907135136355       0.129230547915405     
  0.167375982771109        1.05739968645205       0.725513624956079     
 -0.260565929259415       0.192568487842376       -1.04800564405909     
  0.395914479896766      -0.516657971817924       0.315047436845094     
  0.934324705467300      -1.850901653105662E-002  0.960014655782127     
 -0.267204837017785      -0.357543985819813       0.327193649359927     
  0.875823992333711       -1.31668236863464      -0.407863543497395     
  0.160489363819651       0.655341400636644       0.662465690944667     
 -0.388850444185323      -0.406243863203935      -9.611637272966411E-002
  6.839100491105261E-002  0.997505954090620        1.52901467139230     
  0.662533852015896       2.190964411119423E-002 -0.184090796859302     
  0.167743547671631       0.134685354826733       0.622311652768768     
 -0.264038733971863       0.284001266685840      -0.271257617891792     
  -1.33054943605681      -0.277797526977204      -0.158581631843624     
  0.641782453015558       3.872204689127139E-002  0.151066066647487     
  0.834850111556584      -2.858268058476280E-002  0.351454863070949     
 -0.167194127186840       0.610050780995121      -0.509209645475694     
 -0.351304566731268      -0.493318105973531       5.772410967391322E-002
 -7.722917390937707E-002  -1.20946845273181       0.301196114830102     
  0.147332250484667       0.649406381817225       0.895351995425186     
 -0.349749148330934      -0.255448403115242      -0.734630871431944     
 -0.244774632797771       0.302308260880155      -0.242684506303525     
  0.734743590038595      -0.189398481010097       0.150309744699582     
  0.298962731627369      -4.275461694768597E-002   1.87688511811652     
  0.146417242749489       0.661770661613094      -0.587490848439043     
  -1.23942822064698       0.135032054729310      -0.485069756659308     
 -0.252456746110393       0.828889740798959      -0.518738257596747     
  0.690106613070657      -0.629647582508026      -0.261143902715593     
 -0.715337211260867        1.15651644237718      -0.256902077248408     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.1574348735989        27.8116077196298        29.4814645532477     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.08743069307859       -20.5223331017050        18.3268092942316     
**************************************************
     Configuration num.    358
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.097396158629110E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91020846811610      -6.941335984007822E-002 -0.148814538821367     
  3.833983791801899E-002   7.94047167438009       0.187433935037922     
 -1.585647259376375E-002 -1.628917729595275E-002   7.80444332470156     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.273298810320279        1.66493660389816       0.229341741936433     
   4.22285717518781        1.68735061110087       0.197801848364783     
  0.287483697814033        5.55074932481267       0.384878369299500     
  0.660954472182624        1.57099577355290        4.19811473824590     
   4.15635561623011        5.67096654769085       0.192701754862960     
   4.40216519050422        1.45749264608316        4.05625306653471     
  0.403224376613950        5.26775486346885        4.31195537251055     
   4.34108109652278        5.61793162211399        4.16997059393016     
   2.32859328768779        3.53257399176721        2.29155584486017     
   6.16416622133024        3.56526482066927        2.09922852790036     
   2.32560333043030        7.22450303679264        2.34665566970572     
   6.33681985137951        7.58870970047603        2.15600679495981     
   2.33777506673395        3.46605466198335        6.12051670192518     
   6.24944805226986        3.43647843275179        6.06889548868717     
   2.32429064818570        7.48608622013534        6.19421656733629     
   6.25367873718629        7.38263057998171        6.06084594411085     
   2.47610215064442        3.85312365180890       0.238988852943429     
   2.55963200105521        1.76900416340189        1.98338367420486     
  0.324045768745735        3.11671721831385        2.11822219834689     
   6.32060733385189        3.66231236086188       0.144489231888077     
   5.96570154317044        1.41475336380930        1.64065570153480     
   4.20525291344385        3.79661603872625        2.36124286884885     
   2.14686687544952        7.11370582316451       0.331490676898979     
   2.01156365543318        5.33614043287025        2.69829913715043     
  0.553928991083162        7.86911873640492        2.40411320764030     
   6.35664653091111        7.28606539218532       0.191638612666323     
   6.47000429094057        5.46027575681128        2.14629956873231     
   4.27819903003158        7.02420725787128        2.24806394044895     
   2.34921136827195        3.21956016047437        4.22155509116467     
   1.99239051408184        1.61871343139138        6.31552074595693     
  0.418810722445024        3.65024407934606        6.03672421378020     
   6.39702862992535        3.41069033581418        4.09430882270743     
   6.65349194950063        1.35717734713415        6.02692642514044     
   4.28633535233363        2.98461648470352        5.99260494660706     
   2.57253995474609        7.82453365769309        4.13250460750512     
   2.65787973369926        5.30239006403881        5.87140913980554     
  0.516573859765887        6.97133553733880        6.11343488289055     
   6.14709566275683        7.37950550221985        4.13548791313019     
   5.79974485684698        5.42193176787526        6.04763584388378     
   4.28535966912429        7.56517103674539        6.36442151174740     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.790121196194     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.108248481983167      -0.579976883799839       0.823174840710207     
 -0.654081780348782      -0.408183145330463      -0.436012413241743     
 -0.572901410768242      -1.759697792088923E-002 -3.178958687441665E-002
  -1.37436475613230      -0.507510742306090      -0.701742976697733     
   1.22357224793204      -0.556848967408327       4.164429179521014E-002
  2.003914049728760E-002  0.614304616718722      -0.163520226594989     
  -1.21275670075613       0.714799770065213       0.197281380546374     
  0.266698970468629       -1.10963382776621      -0.344711152765505     
 -0.231288517510052      -0.452011722933489       -1.05195698189200     
   1.01911872471261      -0.240646461732975       0.404602551956861     
  0.260480558773637        2.37510745179852      -0.931845307643133     
  0.333625247533099       -3.04286690513395      -3.843248646330964E-002
  0.757938504735963       0.505775304157622       0.299136689894503     
  1.421106537668198E-002  7.353673319486413E-002  -1.23318373395463     
  0.384162390887812      -0.537754271444332      -3.473880744509884E-002
  0.875089418702848      -0.132078708711756       0.812592886230351     
 -0.361907182047477      -0.138344425868512       0.340928357553914     
  0.879690276735197       -1.59845867196144      -0.500379544260403     
  0.243587821606965       0.816451892661125       0.564232566119818     
 -0.302518308983168      -0.529127155535841       0.101718344831278     
 -0.233696443774533        1.83817844666760        1.19636817305509     
  0.945520152104901       9.220499184568094E-003 -0.232188457653501     
  0.498301278304650      -1.918386579342656E-003  0.709669087264594     
 -0.313777486307867       0.465990021733271      -0.506890634968663     
  -1.32924980020966      -0.229911240788304       4.948581708289356E-003
  0.757007244977845      -7.211304039290227E-002  0.261100569507404     
   1.00553206840843       0.375184274326138       0.381755190991875     
 -0.657498202946217       0.651347634547933      -0.803660582517565     
 -0.344343470118199      -0.380859663526327      -0.422707000511171     
  2.675274069705720E-002 -0.927429834852271       0.366179807527860     
 -0.528027536686852       0.540298014440565        1.01992297195504     
 -0.289881664995192      -0.290765794819819      -0.407796147095972     
 -0.213948400896353       0.476170371797716      -0.390048435639237     
  0.141669007680261      -0.135733949743607       0.153512997072221     
  0.123616325516725      -2.707829641253916E-002   1.70798531526223     
  0.142397696142453       0.484953728946623      -0.300809746014667     
  -1.14828040762352       0.105864834302498      -0.592286400948370     
 -5.226250053200895E-002  0.958552626215130       9.700193102088718E-002
  0.819462442209084      -0.205128963807770      -9.657454150483889E-002
  -1.04936310937739        1.13889945424137      -0.245322955107929     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.4996059818404        32.9989554066623        30.0267677718552     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.25112162253483       -21.6734482147407        18.0136927291259     
**************************************************
     Configuration num.    359
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.097396158629110E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90598049774816      -5.700698899532752E-002 -0.151491675901695     
  3.833753832587188E-002   7.94051726369599       0.188681441103473     
 -1.585223544296709E-002 -1.628482451823696E-002   7.80235782913740     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.274026562969812        1.67206664161655       0.222184953819049     
   4.21473219937907        1.69336937303593       0.195111354515471     
  0.290370979981421        5.55407049162426       0.385455473679596     
  0.664910836347012        1.56236007617764        4.19041732720235     
   4.15317800174670        5.67830724913708       0.186669674632172     
   4.39347128869988        1.45608753306629        4.06264511116558     
  0.395547822159392        5.27395161625180        4.31515346337613     
   4.33637973349764        5.62755590024045        4.16634006520540     
   2.30827878784172        3.54629198491393        2.28445943787849     
   6.17923040931904        3.59150843399676        2.11030630997141     
   2.35010072460106        7.23307274468477        2.33279814469233     
   6.33756862586127        7.59670354479854        2.15620438903921     
   2.31597779018848        3.50003559117275        6.14670939502390     
   6.22425726802823        3.45749456927220        6.06815932888682     
   2.33326633255687        7.48716022185867        6.23012175567810     
   6.25480256508779        7.39397158782494        6.05211783761518     
   2.46346961851811        3.82750628906330       0.237559409879817     
   2.56705402817978        1.76597159603266        2.01744310637776     
  0.321796483355214        3.10530075048542        2.15549032813072     
   6.30953667507129        3.68165589724271       0.140982816342321     
   5.98827524485157        1.41348653663211        1.66571983914424     
   4.18913708422590        3.80930149437646        2.34617548168247     
   2.13017108608209        7.14612508715625       0.329390586560600     
   2.03113187935871        5.34559945960786        2.73290961024320     
  0.538621853730011        7.82716970441390        2.36781298993143     
   6.32232837565321        7.27643574395167       0.184045065437860     
   6.46994855761556        5.44402694490252        2.13630958976870     
   4.31848525338407        7.05092542110989        2.25575303282321     
   2.35270214568990        3.20346558145732        4.25867665051808     
   1.97485042650751        1.60009930908013        6.31721571289803     
  0.455063212540863        3.69798875668177        6.04816665231787     
   6.38681934600727        3.41079014285976        4.06302640568260     
   6.66547587747924        1.38051525394022        6.04365660971471     
   4.31852378952293        2.96102412982333        6.02109074418343     
   2.58701499025587        7.80020117103736        4.18561167811962     
   2.67427595210896        5.33151488876444        5.85774175917847     
  0.544526079351101        6.96666874386873        6.12115431636170     
   6.15162527570734        7.37125332739192        4.09697105800374     
   5.78180988807094        5.37507908802235        6.01958206620655     
   4.23959772682405        7.59123425104620        6.37498634041221     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.786316369435     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.546156013266190E-002 -0.616226453481474       0.923667218727692     
 -0.400194341971746      -0.444276675780401      -0.138098840438071     
 -0.745188573305052       7.583575356519408E-002  9.960520631407085E-003
  -1.20373086355693      -0.488235142919389      -0.617252896168924     
   1.43023958301433      -0.593617736189648       0.113753975018088     
 -4.432880620198296E-002  0.719286853328380      -0.241475340152895     
  -1.14510377220116       0.796913051604769       7.757860096618671E-002
  0.177529170197123       -1.17894824143530      -0.515919395065689     
  0.137971108931047      -0.785956423435389      -0.504681347666963     
  0.632087396891507      -0.745139619308206       0.147463801830661     
  1.993759847564840E-002   2.34498540365738      -0.428941472733089     
  0.366078471334714       -3.18005820668201      -0.243786696762064     
   1.30095945854983      -0.152370143196259      -0.218444188733338     
  0.332773415087135      -0.201569088046107       -1.31952306108063     
  9.202205990868245E-002 -0.488094785658416      -0.489033593611338     
  0.748377653340216      -0.119042555046055       0.631184494386448     
 -0.378072285611087       0.119858394289909       0.421071588549745     
  0.740984981038443       -1.54279724092571      -0.496577780576957     
  0.306573983239554       0.878612107450596       0.355829292990942     
 -0.160500695534519      -0.545273112523676       0.330255849613801     
 -0.424579648455146        2.05143841628587       0.915559354456125     
   1.05224464951197       4.567152950449090E-002 -0.281940633807063     
  0.722254589140148      -0.148616409254792       0.633084182624442     
 -0.330661164553810       0.521386925452609      -0.684308343324426     
  -1.17085305728507      -0.162540547593121       0.148394304080345     
  0.769929126708936      -0.103147204408194       0.387097489551563     
   1.08538479114496       0.782869998294579       0.381585083683278     
 -0.903066346019287       0.632596290565974      -0.992794387645749     
 -0.304321865442596      -0.247890947226751      -0.676005787890720     
  7.051563161284258E-002 -0.429462285861061       0.405724868201921     
  -1.24111574154417       0.437163683873823        1.07060965815355     
 -0.197860339976397      -0.291667030329099       7.102248726746059E-002
 -0.198904672194798       0.509167730242013      -0.500609822221650     
 -0.392160014876625      -6.154036235003652E-002  5.657915805328689E-002
 -6.223898811685361E-002  2.441493569073028E-002   1.23850557858718     
  0.123360942059058       0.216229618144751       2.556069717522649E-002
  -1.09755446776833       5.706055303503609E-002 -0.565422525907581     
  9.147192944996001E-002  0.971417366615006       0.641524995836467     
  0.813101496209655       0.404415068874861       3.346677347244580E-002
 -0.689327349328833       0.945041374169344      -9.740445850829482E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.3542987398104        33.2543665650438        32.9521453056961     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.662341927148252       -22.7779223472650        18.0645362962840     
**************************************************
     Configuration num.    360
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.097396158629110E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95188117808883      -2.961030243870757E-002 -0.130808124700706     
  3.807036789671224E-002   7.83230588547081       5.982863003781462E-002
 -1.641508405137892E-002 -1.686303261079539E-002   8.07938792134660     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.491694701577690        1.52823230545735       0.336809489335911     
   4.42928916357752        1.35689660453701       0.178863852019078     
  0.298879888824471        5.20100197589566       0.192118455715816     
  0.244071210005438        1.75972271078080        4.10556198416523     
   4.31809051743451        5.50127758555240       0.384051539364282     
   4.41343117429079        1.60621839292311        4.18262945306753     
  0.445703443378999        5.69258801692555        4.18387063206340     
   4.48615287260553        5.39549707628484        4.51530698686768     
   2.48428105408660        3.42178670909051        2.27012913720593     
   6.36536720296110        3.44321049929766        2.24526516466433     
   2.45315879910215        7.30764842095167        2.28728535930849     
   6.41445317688586        7.39800519264448        2.31135671315091     
   2.41727636103021        3.46271269517971        6.34592860770204     
   6.42706315124490        3.35284427391432        6.35675814453061     
   2.44657229381274        7.40997122965204        6.32644215501428     
   6.45307700658922        7.30152006456930        6.24915729387514     
   2.65877441322618        3.87714803730046       0.183930732985138     
   2.79236927310431        1.47131212619712        1.87828471032515     
  0.328746763474793        3.27003818655714        1.81521917726160     
   5.91121487548919        3.31196770176005       0.354980712695431     
   5.93091108254487        1.56333220889135        2.62309262358429     
   4.49780794689774        3.79636897273403        2.66911279800347     
   2.22278078152632        7.17147354523531       0.305999266239223     
   2.09810317993236        5.31961533789875        2.49372077255487     
  0.468567813678334        7.75039670005665        2.51468680726806     
   6.55269708985344       8.164822560530223E-002  0.469551839140190     
   6.74290586489445        5.48481050208085        1.97004150209415     
   4.45407131247238        7.06166040064731        2.13282384319300     
   2.24289490402847        3.23245245432635        4.38010527047733     
   2.92015279617632        1.49841898147596        6.40523245694848     
  0.419483675433852        3.18837090614116        6.64830623125569     
   6.78124702298988        3.66809596438277        4.09580492844427     
   6.31835010316917        1.46196345565123        5.86601538703962     
   4.57573588602022        3.55877087535829        5.96094013705656     
   2.99935467148424        7.48535490099257        4.34058432461713     
   2.08572891688602        5.49406682132827        6.12329391089145     
  0.556253032360890        7.69561491998628        5.77662881615806     
   6.25498149331686        7.07695923773974        4.10110817244154     
   6.63902653734672        5.31942287017105        6.33504968419510     
   4.57009703224707        7.10372708177198        6.79203829812186     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.120415689235     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.375983118910410       -1.47076241006156      -0.723302573079299     
  0.445650643701208       0.206672580971421      -3.361821437190737E-002
   1.44375820769208       0.623368044243311       0.539085141973893     
  0.477771680037113      -0.716669053072968        1.77032485227641     
  0.491607643554242      -0.889796127922599       0.203924888457026     
  -1.59996157742051      -0.101542155474207        1.65966867002090     
 -3.484838019265812E-002 -0.356216271506446       0.736559616083882     
 -0.349423626497186       0.512165323347688      -0.848741856670293     
  8.663945038566953E-002  0.627131664192348       6.539426005791488E-002
 -0.818161314490561        1.43349094032102      -0.569464501929497     
  0.490813389079122       0.419706342417391       0.358250110719653     
 -0.405201105704466      -6.463963416344935E-002 -0.889108683692227     
  0.376575362915510       7.131629890413740E-002 -0.714813199365057     
 -0.356899949381430      -0.185491644834280      -0.967204211187891     
  0.120285293790785      -1.613899726446846E-002 -0.548272816382265     
  0.688920979884919        1.02922011104646      -0.411910644019064     
 -0.407459806321647      -0.861697426790302       0.196681029231657     
 -0.726625270491582       0.590089261789683       0.603530058881442     
  0.347757390141189      -0.534586012585188       0.692641399865095     
  0.553731496021306       2.943369778525919E-002 -0.501044586965073     
   1.91487635564941      -0.547301117466356       -1.26583650557470     
 -0.526885645063473       2.698745495542247E-002 -9.864075574522230E-002
 -0.415087237050581      -4.895274333419697E-003 -0.327133106333872     
  0.203734079693848       0.852541166339741      -0.151665030774671     
  0.190712524692814       0.152988894409297       0.725795909438654     
  0.241590092227992      -0.155761137551933       -1.66791981851671     
  4.332955962144715E-002 -0.201708705747509      -0.421066040687876     
 -6.052322356113987E-002  0.127972246132677      -0.530584775287356     
 -0.386206575013128      -0.170225755475140      -0.611004414562907     
 -0.900307678414607      -0.670934587522221       0.698056722187361     
 -0.262242081581122       2.344954339784255E-002  0.669023104169113     
  0.416548212565858       0.259877888418563       9.291839416150885E-002
 -0.334900488106783      -0.211533704083051       0.342862379287720     
 -0.599590078565390       0.286731027270031       0.165073838747805     
 -0.562095919914153      -0.304720302866666      -0.156397555866170     
  0.456091834479316      -1.333495600119132E-002 -0.195919127717915     
 -0.481977144632470      -0.138936940826629       0.640066722235584     
 -2.489203993110123E-002 -0.325113635657746        1.52067256138963     
  0.195465215606410       0.673997890202472       0.485284400083550     
 -0.337252047596676      -3.169811325515474E-002 -0.524312240405104     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.3522994796026       -11.3998983320046       -13.0802040300421     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.52723478015767       -1.74795527867002        3.96038373915509     
**************************************************
     Configuration num.    361
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.097396158629110E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95367150295171      -3.552110047430176E-002 -0.139185910732444     
  3.808912525797870E-002   7.83464655063763       5.619577662587753E-002
 -1.643290339863338E-002 -1.688133822731737E-002   8.08815847765333     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.495283790805896        1.51887448836816       0.336360933545370     
   4.41862038140995        1.35823856104863       0.173975343764433     
  0.294776765906980        5.18724154070287       0.185720531464147     
  0.237154613004516        1.75861789677766        4.10686300732338     
   4.33218253547174        5.49545743885180       0.378651605507187     
   4.41511439021595        1.60475634216359        4.18693350562756     
  0.442954986575392        5.69434733702645        4.19152590330469     
   4.49618863005999        5.38797869091221        4.52741015057033     
   2.47262715179719        3.42049820323543        2.28053954800728     
   6.36075187240882        3.45824843674137        2.23471084159522     
   2.45375803575393        7.32405218544402        2.26987839848779     
   6.40598090267918        7.42118487917794        2.27706956753448     
   2.42353719120495        3.45224059514798        6.33480645796562     
   6.41762754937709        3.35223726258058        6.36418365861758     
   2.44746296545847        7.39110363612743        6.31920518011863     
   6.47144970916936        7.31600598646145        6.24037797309657     
   2.65203737469967        3.88795421577441       0.178217008856556     
   2.78893127494373        1.45970923383043        1.90587227464279     
  0.287428897945592        3.28391882462491        1.81519188924361     
   5.95697951527772        3.29114384155517       0.368945571302991     
   5.93877662781988        1.54480940260733        2.56868460615167     
   4.49598425770963        3.77175517689888        2.64457941623311     
   2.26332636556955        7.15506872317874       0.294207610959225     
   2.08775758897953        5.27280016750864        2.46885617042746     
  0.462080895907153        7.70467659895961        2.57995423898614     
   6.59468456216498       4.034262098257310E-002  0.496955832729874     
   6.75842466238277        5.53417895839946        1.96412535468961     
   4.44144967478609        7.11098315790624        2.08524220881070     
   2.28309090293761        3.23627932841268        4.36041376577664     
   2.92590852205921        1.51291376890094        6.42257955116239     
  0.420480268035728        3.19393787919972        6.61745320729614     
   6.79122447056974        3.63748342346141        4.06107901260630     
   6.29817524233469        1.46216760395076        5.83775744240031     
   4.59235914302192        3.54488088199776        5.96998113973627     
   2.95469164775796        7.52405080402355        4.31043292113436     
   2.12320328913439        5.48449488375921        6.18384243173150     
  0.622076473489869        7.72493486629126        5.76208245893729     
   6.23912404801572        7.06148360843995        4.10109277524427     
   6.65484341904073        5.29423583095042        6.29125448328050     
   4.60040535003904        7.05785187741380        6.77546523815594     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.901409525286     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.396849051658487       -1.08847398223378      -0.673149641939841     
  0.495435439329844       0.125039080112493       0.110632332020325     
   1.53913386650755       0.623166492760533       0.564909843430951     
  0.600783511419291      -0.698528453943022        1.67662873886155     
  0.256113541344091      -0.892110533751678       0.222540174444532     
  -1.37656540067397      -0.165763597102198        1.22902650464429     
 -2.886972366299125E-002 -0.281312082099621       0.539269963179857     
 -0.335766233162976       0.538296109656581      -0.869035371960415     
  0.202770670474448       0.478151321834835      -9.522027993325144E-002
 -0.737372273899364        1.06294311357940      -0.525152823479950     
  0.421552188645156       0.113886454903316       0.590071931709310     
 -0.340954216653064      -0.510491112978527       0.579513053870574     
  0.346612333248806       0.196584130599566      -0.454212735164222     
  7.859733876056914E-002 -0.365299834076410       -1.02869306181238     
  0.373517794674984       0.213546097871288      -0.420092962943007     
  0.627703703807340       0.685084402541947      -0.596421630329380     
 -0.383653525708499       -1.12088450331752       0.248588049367307     
 -0.839818453873861       0.855508687833864       0.293033577030505     
  0.772900368947068      -0.775916004476758       0.529662692679898     
  0.240916268801574       0.117113963594368      -0.918278633464582     
   1.59708676960861      -0.445303803416988      -0.797421213981453     
 -0.463612890534783       0.230693495224014       4.261886968662145E-002
 -0.616328873097492       0.197849146072503      -2.018688026763856E-002
  0.171357617727469        1.35484726701802       2.445060377364176E-002
  0.335130535767097       0.418144032815185       0.319313736916970     
  0.261575451968116       0.239752167112392       -2.74807436567778     
 -0.133770350666944      -0.612411234291759      -0.455460694657095     
  7.541316796180923E-002 -2.996514006439588E-002 -0.479443987775451     
 -0.478821243794814      -0.188447551167809      -0.468977004676409     
 -0.844555219295506      -0.816193656588971       0.650195618538757     
 -0.285672290742231      -0.197693224564938       0.847664455539125     
  0.292755308096658       0.484183500396368       0.240652260537643     
 -0.136085012749032      -0.232652688097867       0.532553647121896     
 -0.812739110171711       0.418739272262755       0.106818519338401     
 -0.251058255391823      -0.597631418657916      -0.255178132243560     
  0.264948746124465       1.153797176559032E-003 -0.643554619349450     
 -0.849730458758295      -0.239229494383542       0.798099728647597     
 -3.023537805216565E-002 -0.173994744451459        1.19446701198443     
  0.261085952602847       0.855849669786196       0.578211228339596     
 -0.664628986457472       0.235180070106793      -0.477965913516715     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.8701019040454       -12.0974471969042       -11.7520779427219     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.41335775531593       -2.74645209699565        4.28376957741520     
**************************************************
     Configuration num.    362
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.278577101042242E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95497016316052      -3.996775311419482E-002 -0.146706573852670     
  3.811051625198979E-002   7.83722957651839       5.184473478762804E-002
 -1.645123870228889E-002 -1.690017388010403E-002   8.09718298404533     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.499982317933630        1.50735893686436       0.334810827067987     
   4.40959739057235        1.36109741073398       0.168275804101629     
  0.293839318402896        5.17299833027342       0.180234180783922     
  0.230549157893425        1.75691323588960        4.11125656450021     
   4.34638463580208        5.48738580594823       0.374982844783910     
   4.41388537099167        1.60350249284656        4.19511065131489     
  0.440538813599444        5.69653432950222        4.19962568333804     
   4.50660694010920        5.38237000012511        4.53830236819656     
   2.46226543625818        3.42245540314636        2.29157197943001     
   6.35326225658313        3.47718126752440        2.22122145353153     
   2.45551315149383        7.33947616798446        2.25835485963226     
   6.39550995191652        7.44330491955686        2.24610629859087     
   2.43108253342763        3.44244282498386        6.32172451654066     
   6.40945885403384        3.35213078799530        6.36556686808752     
   2.44926103745296        7.37507663261348        6.31182910749167     
   6.49372266441047        7.33414665232829        6.22829601320516     
   2.63414597622017        3.88635038228769       0.173739539433473     
   2.76803378010970        1.46139407713887        1.93549367878219     
  0.251836240493850        3.28434811735132        1.81982041445940     
   6.00572170461842        3.27131234065664       0.373037186064251     
   5.96991738875756        1.52099559917479        2.50605252234453     
   4.49202289533664        3.75203161180111        2.62255917262636     
   2.29630566453805        7.14021594403108       0.276052553219673     
   2.07574125127733        5.24651135826077        2.44225079254732     
  0.456305831536730        7.66438666479735        2.64754066374205     
   6.63629993194422       1.096328062407203E-003  0.492994620908169     
   6.77287166703021        5.57892376217014        1.95170356299335     
   4.43139291171761        7.16063142682096        2.03148480090433     
   2.31760343199696        3.23483821609363        4.33697303787651     
   2.92054630911376        1.52105735896936        6.45011606360194     
  0.416185278502162        3.19730259867940        6.59924639854741     
   6.80622168561380        3.61680831320099        4.03059564325192     
   6.27569638557131        1.46229094954722        5.81652233351839     
   4.59835757916473        3.53909510694124        5.98396787863970     
   2.90812517666300        7.55562947254864        4.28155074590267     
   2.16461699096194        5.47055106167083        6.23173821082460     
  0.674832427572818        7.74809218220651        5.75975513376845     
   6.22159484218529        7.04515985453554        4.11558286345812     
   6.67423619298161        5.28130331973724        6.25293090376722     
   4.62070672363396        7.01563655270437        6.75337344366921     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.659620518330     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.413354980391701      -0.739503249095269      -0.611401325213713     
  0.514251070460241       5.205731530883110E-002  0.274523392797679     
   1.61417361582317       0.605668559821269       0.582571752295792     
  0.708003519110990      -0.684433247917682        1.49373371143761     
 -3.191997042759940E-002 -0.855906482526280       0.124177974370656     
  -1.10413770455214      -0.243026774858207       0.698664782585806     
 -5.507511598556065E-002 -0.234085934574822       0.365877726558530     
 -0.304570278515348       0.561763043869081      -0.788371426762054     
  0.231441607816343       0.324500690273275      -0.292561747228292     
 -0.510960870433900       0.678936438117807      -0.454323584557808     
  0.263380651113985      -7.194499557681788E-002  0.689570471988338     
 -0.165392515069670      -0.881671339665537        1.55599494162387     
  0.228699921049012       0.324392446681385      -0.163930460735473     
  0.467014318686556      -0.427653389172893       -1.02217843730563     
  0.616496285948447       0.319181004559716      -0.258750527470929     
  0.472264306209270       0.358655323474526      -0.619380434639243     
 -0.251079809288834       -1.23763726408565       0.320348320478640     
 -0.802622839846965       0.937985029598928       1.287688026023727E-003
   1.18215391581074      -0.836218278101123       0.439332705778854     
 -0.118924928107432       0.222088306910692       -1.31032354774089     
   1.06127099974097      -0.199526200146981      -0.150686305721489     
 -0.405019196162557       0.341262589970957       0.127109550245593     
 -0.758042179962711       0.378049372108826       0.265504545570057     
  0.157211826057735        1.64483863833226       0.177804798418761     
  0.373284880592447       0.642212952872737      -5.036441758198647E-002
  0.296835204453083       0.425799189612114       -3.30619461851844     
 -0.332683586089387       -1.02248998927029      -0.439060595072467     
  0.226147740265587      -0.139181101892209      -0.377030253914451     
 -0.529636346113544      -0.195440795091484      -0.273814916626482     
 -0.741111446653631      -0.919937332378107       0.482263291328376     
 -0.278090423063062      -0.352547818316727       0.898156425239729     
  0.100191681230690       0.644579330198055       0.396122516051539     
  1.163536406649551E-003 -0.199366364480078       0.616009021423472     
 -0.930954726775476       0.464210358819400       3.842244610817250E-002
  9.833679205575634E-002 -0.736311908184344      -0.286479250877466     
  9.302421981379903E-002  6.445469489265666E-002  -1.01264630101134     
  -1.15061876484299      -0.329766704922531       0.920772911490952     
 -4.675608486350520E-002  2.682565766903242E-002  0.712765539960653     
  0.282219754999901       0.880439687729954       0.653448943719175     
 -0.888920227598889       0.424456002217765      -0.419464222672713     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.4862479351044       -10.9618264450650       -13.0721372343037     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.72866863347372       -3.25948939978917        5.82282775128807     
**************************************************
     Configuration num.    363
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.278577101042242E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95559167019078      -4.487061903051913E-002 -0.153710475591633     
  3.813555595919216E-002   7.84053965230884       4.744248176673237E-002
 -1.647006654789148E-002 -1.691951551571506E-002   8.10644991608198     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.505547834237301        1.49478708716114       0.332223546446678     
   4.40177718481345        1.36422602049946       0.163055175420286     
  0.296400093009572        5.15881650594145       0.175876382455604     
  0.224662519361003        1.75346359458614        4.11795118391225     
   4.36028265639062        5.47767259067191       0.372816982471207     
   4.40990383872203        1.60009030558381        4.20531829480536     
  0.438324299794145        5.69767516973629        4.20816207196335     
   4.51722850732596        5.37750038819939        4.54781929339525     
   2.45235847823190        3.42684599058947        2.30154352192065     
   6.34204167629649        3.49952178139720        2.20744439012057     
   2.45900728678790        7.35195384011346        2.25014328282870     
   6.38349948372887        7.46352298765684        2.22208695814496     
   2.43920694412457        3.43628845005799        6.30931304387069     
   6.40471634362995        3.35163884524973        6.36216705721777     
   2.45491027991958        7.36181698083038        6.30405937449455     
   6.51651595863550        7.35376207045789        6.21397166415685     
   2.61334887504257        3.86795366642758       0.169389785338590     
   2.73141094806023        1.47820333685254        1.96539668087534     
  0.230559163012660        3.27623277752340        1.82841043875022     
   6.04671757808259        3.25570309723689       0.362190015575313     
   6.02259584057998        1.48847679454434        2.44038248550637     
   4.48844224844140        3.73595783456016        2.59863331558423     
   2.31624304151595        7.12882844847074       0.254009691702129     
   2.06295892634825        5.24293073024130        2.41363504721158     
  0.453432685912286        7.63616764972004        2.71741647865010     
   6.67461881790839      -3.359785507835365E-002  0.447673197741203     
   6.78030844584749        5.60878050567570        1.93501681971504     
   4.42568498993997        7.20694849028060        1.97525323740039     
   2.34368542935164        3.22770197918128        4.30826725819686     
   2.90494998021725        1.51791684217008        6.48783090466908     
  0.407962209843567        3.19947572622509        6.59446745994622     
   6.82133089673518        3.60614089289717        4.00682159209697     
   6.25134066932828        1.46111586770585        5.80594962059299     
   4.58909679149258        3.54113255202115        5.99968936717540     
   2.86460820094738        7.57948446815651        4.25471271599149     
   2.20846377782457        5.45571933194695        6.26323090384198     
  0.707764549861533        7.76535008447564        5.76906352216230     
   6.20240653165869        7.02718772796843        4.13714164003750     
   6.69699896269203        5.27951723785562        6.22411952290529     
   4.62547437933430        6.98117328925979        6.72135762824090     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.596964653043     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.429853203050060      -0.462732207058309      -0.549462836659338     
  0.529149293815558       2.338436914398652E-002  0.386044325265418     
   1.64447633503111       0.611781557847845       0.610053977833222     
  0.825024070880513      -0.649763131754395        1.26733112258969     
 -0.301016697121679      -0.785330774301286      -7.909964126997125E-002
 -0.912374255667210      -0.297893204464385       0.250138668013337     
 -7.082676369133660E-002 -0.208681811391502       0.234091777052114     
 -0.305852269134043       0.573487146327459      -0.653585417801617     
  0.161723249678303       0.272747781100122      -0.522809787993791     
 -8.567786209738473E-002  0.320029293570460      -0.467224645859420     
  3.830501111344770E-002 -0.153080223771860       0.690509648310604     
  0.232961910430784       -1.23392968959998        1.47906706333220     
  8.499281796264536E-002  0.365777911957187       0.103577399710772     
  0.648449418957869      -0.372384384828551      -0.973461398016319     
  0.776123688098002       0.362157497485383      -9.943797212932839E-002
  0.272157719848665       5.068104610247678E-002 -0.458600877865345     
 -6.652401401153739E-002  -1.19498382939853       0.390651770869658     
 -0.645725147462824       0.763747090087655      -0.239586123126545     
   1.41958473339408      -0.750821253053872       0.406043482056865     
 -0.410864354592377       0.330791515460919       -1.50485605855508     
  0.464678544788871       0.250460282065744       0.483087937695131     
 -0.392689521337359       0.377115664342516       0.186866536713414     
 -0.827076653581453       0.511007364243600       0.508043869758375     
  0.201494787015755        1.69027599207330       0.293847359979094     
  0.290565569133131       0.772950287429064      -0.424343430193603     
  0.216132818995747       0.322879880888398       -2.88934850065394     
 -0.514931276738557       -1.27124914167588      -0.386276248197028     
  0.323155029895377      -0.186101846208387      -0.237099748662821     
 -0.550364078677343      -0.178299755557749       1.129066367864654E-002
 -0.627335718966067      -0.911346090510804       0.211004521302937     
 -0.212241213361228      -0.440761220188053       0.834209796273749     
 -0.137767485397705       0.716210107263045       0.520313580501474     
  7.018952175636989E-002 -0.130440440597376       0.586178089127807     
 -0.848097159221080       0.417704569994101      -1.672070654380903E-002
  0.442684131719993      -0.765114179299594      -0.230665209273546     
 -6.390106376821511E-002  0.110954503601195       -1.27528315741211     
  -1.31277829790820      -0.415429689064300       0.989837479453547     
 -3.893485871725698E-002  0.267563500379052       0.213547801141868     
  0.242994948273726       0.792656903358279       0.696937143081946     
 -0.989701776654220       0.517197269695522      -0.334880664396496     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.6875790287064       -9.70519251912114       -19.6030094950711     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.985936245292356       -2.90938647507736        8.22647936272110     
**************************************************
     Configuration num.    364
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.278577101042242E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95457106045718      -5.025155869467880E-002 -0.159660364767485     
  3.816279027520979E-002   7.84393191572514       4.215286271077102E-002
 -1.648897671027417E-002 -1.693894171443720E-002   8.11575736385530     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.512112725125850        1.48155498732788       0.328211135131340     
   4.39296173959405        1.36710108113171       0.160085638720858     
  0.301632807605376        5.14496458808625       0.171377040482987     
  0.220474202746283        1.74733819257347        4.12706679576735     
   4.37266405836171        5.46603545781854       0.372160579133332     
   4.40370773872646        1.59404909730730        4.21587156202841     
  0.435852993503149        5.69745154751463        4.21563890724506     
   4.52589564400730        5.37263642182393        4.55552772609364     
   2.44292711262154        3.43187093444442        2.30913116744116     
   6.32855154024840        3.52205391054574        2.19344302592956     
   2.46210796516871        7.36379861229356        2.24468363484621     
   6.37015863694671        7.47785810481664        2.20390189713419     
   2.44735086684592        3.43237512814626        6.29710420664111     
   6.40231215260898        3.34863273159988        6.35390112863908     
   2.46527071540861        7.34950033909905        6.29518888338942     
   6.53850949235587        7.37213082334570        6.19893983768707     
   2.59369889986959        3.83411416989935       0.166802306484978     
   2.68466052927372        1.50739249507105        1.99313737737402     
  0.228912042992162        3.26109355545023        1.84192572235850     
   6.08021080553571        3.24441596863934       0.334054581454199     
   6.08126602243086        1.45654541946334        2.38160305684967     
   4.48783093003689        3.72482566971752        2.58040349836777     
   2.32544265375490        7.12244967384003       0.232677713457763     
   2.05019072989467        5.26106031017970        2.38978533813368     
  0.456433197016048        7.61881346219284        2.78010280892987     
   6.74842762851884        7.77840627544544       0.412145538952567     
   6.77948945323798        5.62338488980172        1.91466368938372     
   4.42312728428612        7.24827871998408        1.91550264602518     
   2.35865841080400        3.21895377358444        4.28048228967220     
   2.87902815113962        1.50625955788882        6.52845076003298     
  0.394150406096807        3.19517192952211        6.59669415267361     
   6.83204711230635        3.60789756453838        3.98904393314525     
   6.22663399095398        1.46139685584623        5.80794256699664     
   4.56797235616223        3.55408233355116        6.01344607252194     
   2.82962612872738        7.58942062006481        4.23537573751026     
   2.25164649138781        5.43639671576125        6.27394800179430     
  0.713400398626501        7.77705372898258        5.79240882694757     
   6.18078991584567        7.01340091750903        4.15977923857368     
   6.71926192744748        5.28750693982395        6.20578466973752     
   4.61549637348933        6.95275316932005        6.68627986243809     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.703963472268     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.450871584545308      -0.266469138075562      -0.517413736905908     
  0.543439313276094       2.939504433540480E-002  0.395014140690705     
   1.63514650714192       0.638091793257536       0.634462549034778     
  0.926366349891573      -0.574598197016806        1.05671200631098     
 -0.525508385430813      -0.689794581565279      -0.345278097203895     
 -0.835455516267983      -0.323941904585274      -1.836410100662567E-002
 -4.990834039263028E-002 -0.195262037982389       0.159821464728424     
 -0.360272917683402       0.588328683686284      -0.522246792963344     
 -8.166435323624465E-003  0.428033438829711      -0.752160299162903     
  0.495895607023584       5.502668046269959E-003 -0.558501377292451     
 -0.196742269314958      -0.220011131711352       0.626350746189751     
  0.742225732436104       -1.64416007846249       0.788935404671181     
 -6.470823600145031E-002  0.326562451370590       0.361893517917654     
  0.624041953668983      -0.183808974071529      -0.896757462192347     
  0.758748916600517       0.370534870180892       6.163124188234190E-002
  7.337448407711858E-002 -0.216531150535163      -0.182671670776018     
  0.120812222953313       -1.02217878485269       0.424318128107347     
 -0.392210303031697       0.369119309304683      -0.398302624545809     
   1.39705940242944      -0.550641601722692       0.403597718654338     
 -0.590078207766002       0.427793681031424       -1.39934160824431     
 -2.571301169550022E-002  0.799615282440375       0.907681074431202     
 -0.469208362431235       0.356474773293074       0.183395239630433     
 -0.835905765047974       0.573570556667347       0.637373186453686     
  0.322505758139773        1.44561009171347       0.343270406271528     
  0.113067676808659       0.826542805372644      -0.752909817572088     
  3.832592649757780E-003  0.112551360727234       -1.94658574766522     
 -0.660832598339545       -1.35011086781548      -0.323488763077735     
  0.353650231906537      -0.172998240963960      -4.887969161025665E-002
 -0.542067947170261      -0.163616719788043       0.328857886693772     
 -0.491807446336935      -0.783992091293972      -8.655202464208132E-002
 -5.651879440667237E-002 -0.444899894041993       0.703005622084124     
 -0.358359420209666       0.673074982838247       0.601102957293932     
  4.517851977408857E-002 -8.790077620983902E-002  0.449344004012330     
 -0.598470239352593       0.243074085657756      -3.210452718981457E-002
  0.736239677452668      -0.688185019853789      -0.113014110270163     
 -0.227344286171526       0.140923039550031       -1.39259617703354     
  -1.26311093429738      -0.497918557640387       0.972307033485215     
  1.019955386407750E-002  0.520795601471791      -0.207122845566058     
  0.177015889674282       0.618056491256240       0.715800378217042     
 -0.975382404148507       0.583113863322508      -0.239502338475059     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.8171650644864       -8.90402594347604       -29.0934483687514     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.399287241800995       -2.43066689019825        10.9148752475782     
**************************************************
     Configuration num.    365
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.278577101042242E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91456693770060      -7.488740304884683E-002 -0.183681528726817     
  3.833784927518673E-002   7.85827413937215      -9.849160050024064E-003
 -1.654784691532132E-002 -1.699941841895560E-002   8.14473286115926     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.572149082536616        1.40747693663340       0.280628765133435     
   4.33894729041838        1.40628153774216       0.151621288286319     
  0.378098385582981        5.08284666060797       0.142013669220311     
  0.234563824946462        1.69164489941550        4.18836869828214     
   4.39952738686934        5.38129716243998       0.334057479125411     
   4.31131658590226        1.54543949254675        4.25502668925919     
  0.430119900646860        5.67569563027972        4.23279623204515     
   4.54121026128197        5.36294451998254        4.55805236616192     
   2.35286632014304        3.52091184364096        2.27514916955592     
   6.30822222175759        3.59569627530918        2.05907865045173     
   2.42425295014937        7.41851217403973        2.23071421711882     
   6.36078668372228        7.41670300486390        2.11452461660601     
   2.47223070178435        3.41162907001939        6.26736269696046     
   6.38575914810497        3.35656149396768        6.21947426532246     
   2.54984335651844        7.32505416228129        6.23551611369851     
   6.61826287116017        7.44060980223049        6.10805154904206     
   2.55768907726662        3.51559511407961       0.274635196642853     
   2.45731110088170        1.59126450965639        2.04558756717862     
  0.386514614982003        3.18703290744284        1.97471290292167     
   6.08513098475691        3.30173877187040       2.340235281288271E-002
   6.28121150648468        1.50880991933397        2.28499277557624     
   4.41366067889978        3.72645166120397        2.49794632773379     
   2.17416659417675        7.17650677271679       0.210992947268702     
   2.07717146720064        5.52744413987556        2.35406916400254     
  0.420937789442999        7.67879931415358        2.83187429446876     
   6.81303382065836        7.58821401811293        7.86217177438384     
   6.51590730722957        5.45814744718737        1.73730196065517     
   4.45506475752193        7.41165166105340        1.60603585178680     
   2.29350395726210        3.13964003918642        4.22348601283020     
   2.67369960583937        1.37154862915800        6.61263775289668     
  0.364171273541377        3.11126463526319        6.67439631972824     
   6.72033961872674        3.77349025443331        3.94976062728513     
   6.02430159568678        1.48451106706278        5.86013542289119     
   4.42896131886521        3.62721268176369        6.05388720710973     
   2.84613769241396        7.51835423899108        4.16721221982121     
   2.35318576832562        5.31311134564279        5.97803986175120     
  0.439677505058219        7.73472447993256        6.04035929654211     
   6.07061366517316        7.10707722404361        4.16733603099208     
   6.80028039998014        5.39397147093136        6.24545185224842     
   4.37279539837410        6.95533951854382        6.45373228550971     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.110349751296     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.577357985588468      -0.182998873513624      -0.248619730665968     
  0.274036758804790       0.304441207982695       5.236567851554379E-002
  0.872265728914708        1.00957433649277       0.230991821228837     
  0.402877109725777       0.459755688466942       8.705547474178989E-002
 -0.682753766848108       5.059734392479399E-002 -0.622330308193913     
 -0.491248879270498      -0.230244701569899      -0.832511196538002     
  0.263769244836979      -2.206658501811862E-002  0.225338590903114     
 -0.681189408508026       0.685934938226432       -1.02087883227683     
  0.366475873522442      -0.368730301104888      -0.192196679740320     
  0.520979456985012       -2.11393866414291       0.391364042002120     
 -9.375614365833942E-002  0.250626531740241      -0.209880643935608     
  0.381044917222065       0.400329954548233       0.134612078392940     
 -0.769981123490094      -0.550749252062727       0.403589431978850     
  4.559271007376778E-002  0.495617171590575      -0.222354943118188     
  -1.13849273457930      -0.272875457645071       0.437936170527882     
  -2.59181967307827       -1.17575953286775      -0.641928740248040     
  0.423269430198814        1.00132360388182      -0.365586900289889     
  0.716611634675952       -1.25553814090449      -0.235750832770262     
 -2.904795390676387E-002   1.05603468996443      -0.126803147397710     
 -0.178207601142273       0.317990524874291        1.06546615352004     
 -0.829032730486497       9.950044494045189E-002  0.262965553055179     
 -0.479883606981173       0.156354249798448      -0.329627585733944     
 -0.486367909203735      -9.534623201689769E-002  0.406786544220681     
  0.140874213235467       -1.09361156129220       0.141605628244846     
 -0.377056656144615      -0.491046063835988      -0.877304791079957     
 -0.428186236576302       0.153134159050390        2.32695225510096     
  0.289469962139812       0.634002695856126      -0.461526207020275     
  0.319943382039641      -0.497844526938623       0.332397520652047     
 -0.425698400891946       6.818386696489123E-002  0.257037720048181     
  0.334237901491904       0.431423174282239      -0.512366185934858     
  0.430927060016228       0.198946716553880      -0.176248522039565     
 -7.503476804018747E-002 -0.131294261415441       0.834485170691449     
  0.259663699060130      -0.341328071773934      -0.178300436228835     
  0.527366948762359      -0.468876949757733       9.320225137755118E-002
  0.249137225736044       0.141962846882266      -0.114596850113591     
  -1.03922714033597        1.00321285432799      -1.145913718497606E-002
   2.07883149826754       0.127570108498587       -1.29698995341736     
  0.530631684324041       0.278185749794688       0.310122044027417     
 -0.337751313247958      -0.291478099394798      -0.115057896940213     
   1.13895548292730       0.281768295407400       0.789994620388753     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.9177781573178       -17.1454395499574       -31.7780792975174     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.59409279213910       -4.58465323844709        14.9730736843293     
**************************************************
     Configuration num.    366
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.278577101042242E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90342223813452      -7.501684023109859E-002 -0.179763309612841     
  3.837140674470825E-002   7.86208300018285      -1.726179337440275E-002
 -1.654708339272207E-002 -1.699863406071709E-002   8.14435706075178     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.584968018240700        1.39541654387715       0.270291628007851     
   4.33034151467092        1.41750462996043       0.153158426771498     
  0.396642399173659        5.07871743676072       0.140330921378299     
  0.241920691809245        1.68328007989246        4.19847978565000     
   4.39728593343785        5.36905878929875       0.329133429524287     
   4.29008099873587        1.53896989311008        4.26066422501142     
  0.429260096195271        5.67137293799228        4.23484875673628     
   4.53889720655209        5.36882682308495        4.55681453398701     
   2.33668573840117        3.54538462026090        2.26019297600542     
   6.31714797451482        3.58971583150360        2.03811164944963     
   2.40745744345405        7.43040981385442        2.22782739630554     
   6.36743559460387        7.39968700132687        2.11074265340430     
   2.46704882190973        3.40430005969989        6.27059905284272     
   6.38015159436060        3.37000839177933        6.19182677019252     
   2.55393407022007        7.32591321981413        6.23361597749350     
   6.60539787364647        7.44749405690965        6.09874248624074     
   2.56869824144698        3.48339041476558       0.308827884382272     
   2.45067431246149        1.55414126642342        2.04149884273711     
  0.415057578723749        3.21620155352491        2.00297529081807     
   6.06530227996619        3.32966000510361       1.124551869720522E-002
   6.27017837664556        1.54534682315871        2.30178560092763     
   4.37476777686262        3.73402694951178        2.47519945163415     
   2.12493400906860        7.20178137384042       0.221812669319751     
   2.09506326089939        5.54503979880428        2.36367426442562     
  0.398843591244165        7.68852040703845        2.78163922708494     
   6.80076632965988        7.56347468266284        7.79498434185754     
   6.45726572725860        5.42832050366703        1.69463556051385     
   4.46004439676979        7.42681596780588        1.57000624005971     
   2.25619093186568        3.12427313017374        4.23529411223689     
   2.65083722196904        1.37471430724521        6.59963327788927     
  0.382144727085212        3.10461832486980        6.68131895090239     
   6.68387398534821        3.81360359303433        3.98092805469544     
   5.98902763138063        1.48382857517459        5.87021618339480     
   4.42505187264911        3.62124201930389        6.06035646025219     
   2.87531281538337        7.50365909039116        4.17278069254057     
   2.32005440538433        5.32857750237989        5.90350262259317     
  0.441696477177036        7.71380227180058        6.04697148932547     
   6.06301576997833        7.15060047326089        4.17708220040078     
   6.79250594898070        5.40498857075480        6.26288621016610     
   4.35377894203273        6.97865684725043        6.44382280651461     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.983439868913     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.449009474901417      -0.227703934047203      -0.149553987937518     
  0.309036237736531       0.295602694508018       7.356352402442652E-002
  0.629715584599931        1.08681295894473       0.111468922304557     
  0.255621936444184       0.468448429673227      -8.962249490568080E-004
 -0.577106421648418       9.872511888688018E-002 -0.510907166051402     
 -0.403205666896493      -0.163221949861465      -0.953040725754740     
  0.320462129966335      -8.693917114724149E-003  0.263658337685835     
 -0.678621049225089       0.654186306046492       -1.14250044666324     
  0.772835769978277      -0.849359475491745       0.335894987584974     
  2.493288805430179E-002  -2.26308308272037       0.776955700602762     
  0.114830192612065       0.262861135351422      -0.194028498197832     
 -4.656526443985794E-002  0.758158658556812       0.118281751751756     
 -0.779584899208721      -0.385139936716976       0.187458380122930     
  8.829168827184022E-002  0.398629109017961       2.358314566328266E-002
  -1.41233436162227      -0.212022666201572       0.299067584301071     
  -2.64795753276850       -1.19285164306762       -1.56520485454772     
  0.297868512857671        1.16790513909557      -0.751823104712747     
  0.607441134654926      -0.877432569491725      -0.135557682376181     
 -0.263466782569868       0.941009077378500      -0.295630994822557     
  4.201972880209229E-003  0.131312441358132        1.00352519581329     
 -0.695984663334940      -0.111663348225553       0.136284821219654     
 -0.275195840084418       0.140609788553017      -0.247865702250208     
 -0.401934616686766      -0.256409526537557       0.299722928522193     
  1.751327975947222E-002  -1.09411886293795       4.170615849899292E-002
 -0.157322331380456      -0.589447450842569      -0.633922642317396     
 -0.272534586877499       0.441489117037838        3.73863858733994     
  0.581704828797400        1.06607415983111      -0.313089202421523     
  0.335032314107197      -0.593242686949939       0.381398630422760     
 -0.333741654734241       8.513786908659152E-002  1.188831159269965E-003
  0.428966734916489       0.238651928284916      -0.354355146839778     
  0.241388965739425       0.276877662193075      -0.199321017838865     
  2.981707531139661E-003 -0.281708123012757       0.607644436510034     
  0.469607383231169      -0.229171477188810      -0.114429080503692     
  0.287010080749351      -0.263475248453218       3.996844039734484E-002
  2.228160824754286E-002  0.244123147560708      -0.387345794599236     
 -0.805970378534660       0.860304760700934       0.373928017430778     
   2.30005991703801       0.266489516364662       -1.52691370989884     
  0.462479732609896       1.787022494922968E-002  6.158438503109287E-002
 -0.373869931429167      -0.396157838633522      -0.271084276495611     
   1.07629734784861       0.114737710567519       0.867954002215066     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.4714632363387       -18.0377997494522       -23.5648681274804     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.03852814382298       -3.63412537705046        15.7516527946508     
**************************************************
     Configuration num.    367
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.467063802988173E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89253208358326      -7.682240367428458E-002 -0.172394090430174     
  3.840281075125096E-002   7.86631790612534      -2.258151758888925E-002
 -1.654587163318687E-002 -1.699738923367025E-002   8.14376064130159     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.598322473629024        1.38438353841063       0.259799259846398     
   4.32207774008686        1.42861284063320       0.157349590742817     
  0.415531066824658        5.07619268361688       0.141118430848128     
  0.250076436190588        1.67531431981917        4.20968963588106     
   4.39371553738846        5.35689359567305       0.327647185469582     
   4.26873664631348        1.53159568332618        4.26716206784326     
  0.428461468418887        5.66738630438008        4.23872395342244     
   4.53504317777741        5.37478799323061        4.55777652235582     
   2.32386666668732        3.56694938823829        2.24998719146360     
   6.32686803744974        3.57172533201827        2.02550678385376     
   2.39151881453320        7.44324858347686        2.22499024092145     
   6.37454803872660        7.38529345183612        2.11451882205579     
   2.45778565979993        3.39550305116659        6.27573430092827     
   6.37467255753012        3.38521034968221        6.16651677487208     
   2.55134278934013        7.32756842411092        6.23617749525766     
   6.58120004861367        7.44843076510303        6.08938649597804     
   2.58254139865909        3.46464863091928       0.335123575859268     
   2.45158556649027        1.50306219573348        2.04098984995367     
  0.439967307516645        3.25821940915862        2.02755171804290     
   6.04585841429271        3.35640132652333       1.800358806575952E-002
   6.24784653049966        1.57716760769099        2.32191946889551     
   4.33250048250867        3.74382288497749        2.44889726021363     
   2.06958389267094        7.22264997638545       0.239779378788676     
   2.11532670339993        5.54668839724806        2.37588412901673     
  0.376678694348757        7.68928670671725        2.72053973325184     
   6.78139244048395        7.54169858197465        7.78386908633997     
   6.40602647021230        5.41212221825286        1.65452306899192     
   4.47101806254739        7.43521220430258        1.54001353420845     
   2.21513845320173        3.10804133512698        4.24807973530357     
   2.63401158214941        1.38425883746444        6.58259785917054     
  0.402703125712633        3.10192116755806        6.68514253488025     
   6.64758994087791        3.85125891514842        4.02480646014120     
   5.96257563442848        1.47806495324467        5.88085083499728     
   4.42707334208943        3.61315404457092        6.07166860212817     
   2.90074137383425        7.49066869985534        4.18121875946258     
   2.27338477660751        5.35424163865240        5.83943787723823     
  0.479691903986710        7.69270384928110        6.02965388256449     
   6.06446433580550        7.19240910320364        4.19236091050962     
   6.78110631364573        5.40903493376329        6.27727128484703     
   4.35301236919179        7.00326602860936        6.45074264553829     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.087330594964     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.251729267750636      -0.345016165197380      -0.130900737831702     
  0.427802771544769       0.226448596534925       6.501159610766491E-002
  0.320726986665432        1.24455715956594       2.041182068349351E-003
  0.131775383523537       0.358245247634486      -6.064520272986543E-002
 -0.427753281477407       0.170024109779929      -0.434270255026073     
 -0.297028441638787      -0.113206750067195      -0.987759567489760     
  0.375173438322954       2.951962259429154E-002  0.273583853238420     
 -0.728028495324944       0.654938850606395       -1.18178534795313     
   1.19366548436286       -1.10775151970384       0.777701610222034     
 -0.413986437278878       -1.92672458260767       0.958840687093539     
  0.298965480284033      -3.937155277180095E-002 -0.117827740652573     
 -0.507976846833081       0.898550842994443      -0.102303359119685     
 -0.731099188611053      -0.161110265220867      -1.236451366928368E-002
  0.147714467189581       0.262196224224385       0.324642085954671     
  -1.54283918420772      -0.105363048099659       0.130633001465563     
  -1.89538723131881       -1.03176262985232       -1.34890190422972     
  0.133191193148007        1.17391714019641       -1.08386519101297     
  0.457901898559338      -0.317652879853885      -7.430782790204056E-002
 -0.522090813519620       0.687297170978345      -0.413457147511412     
  0.185280003446114      -0.113892645185134       0.765041574679844     
 -0.508538517724062      -0.236280193167174       0.111969213275242     
 -6.342360909654782E-002  7.901483302644664E-002 -5.294026776886237E-002
 -0.233825749947661      -0.392778485576060       0.200413178419817     
 -6.997541003580486E-002 -0.847083869636223      -4.911343246656246E-002
  0.136754077700575      -0.534906098116317      -0.322312650809162     
 -7.466731087124819E-002  0.642645271813385        3.76191093257005     
  0.845754165702977        1.10532227428121      -5.778873361564491E-003
  0.233675345188672      -0.618629021801765       0.483745845049948     
 -0.186159349089382       0.106749541239180      -0.161513965072147     
  0.531241946305309       4.491800127774258E-002 -0.166042677626418     
  8.942240839089972E-003  0.331078857512936      -0.216688648322834     
  3.310672511977404E-002 -0.474870697611913       0.330578496441970     
  0.638587161455496      -1.564658698308475E-003 -6.552433184345113E-002
 -5.370522172963445E-002 -3.031532542342647E-002 -6.586554648821798E-002
 -0.108438088604287       0.334048127200430      -0.697766258970873     
 -0.399667753285599       0.509888506936281       0.757734433735542     
   1.56662158121057       0.296660823405880       -1.43968158160543     
  0.359981180088564      -0.210670259441941      -0.236801481955932     
 -0.385755413760633      -0.482531643278538      -0.360809744984595     
  0.807084987665015      -5.289963570293373E-002  0.804864956096315     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.8766133814404       -18.9719251132594       -23.5889423316599     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.78828560032270       -2.38629205249646        16.5472150872721     
**************************************************
     Configuration num.    368
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.467063802988173E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78878393242186      -7.243383572732554E-002 -6.879413935304693E-002
  3.872741436280657E-002   7.91102004786181      -7.532842083337332E-002
 -1.650256901539233E-002 -1.695290493780978E-002   8.12244740000921     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.683763343785342        1.25762838341416       0.171444332640656     
   4.30678672226136        1.54506946097014       0.202049272993665     
  0.555147959934352        5.16379151153658       0.143194679330276     
  0.291351374353106        1.60665327380299        4.28991845893344     
   4.35986355768385        5.32639630528943       0.302462351207582     
   4.09610973929388        1.49078267322491        4.28425000319702     
  0.424464814967855        5.64396933889201        4.24011189463554     
   4.42575046985036        5.48052942754479        4.51501154531327     
   2.36273669177595        3.58067633772296        2.32326353888754     
   6.25205443144334        3.38251553485835        2.11097506465970     
   2.35543985793139        7.37547747826367        2.18609072928085     
   6.26269427177910        7.40673761403591        2.04101783097229     
   2.30176697160891        3.41062744675188        6.26370526223614     
   6.29446925494528        3.49841043895762        6.14622830197652     
   2.43057150202477        7.34997370275940        6.24757022356485     
   6.23476707586510        7.42682154410386        6.19572273885007     
   2.56210918043517        3.70064235216551       2.141084450698042E-002
   2.56742994910263        1.54760447461208        1.98798414704602     
  0.423120638392737        3.56333309558889        2.01184514187423     
   6.00165778250949        3.23560805804323       0.114745133018270     
   5.96555502550572        1.51560689480507        2.63901078827211     
   4.29916020339975        3.77064532180897        2.46321630091335     
   1.89462795068361        7.11605773986808       0.139089657104726     
   2.18164065227222        5.55929128041836        2.37880305773784     
  0.437228946981387        7.64322952725349        2.49686925024110     
   6.68792641226914      -6.175522434828619E-002  0.226621118122055     
   6.48952170495085        5.40842667739301        1.78134583602572     
   4.39336203405245        7.32839427807662        1.64328605734100     
   2.08342961739414        3.14286561924818        4.28004264607961     
   2.73884555938680        1.38760674122785        6.48911503931819     
  0.429970861624425        3.19613322789078        6.58774682184026     
   6.40282168189063        3.82332136240988        4.16822259277952     
   6.17171166220171        1.60247027604048        5.90607237994163     
   4.18458584298171        3.68926373958946        6.04248274047457     
   2.97945623700390        7.46241207195165        4.00087951585319     
   2.11125136746361        5.38926275249666        6.07488055040854     
  0.623342569346617        7.71486414377132        5.41441461436863     
   6.03953052982803        7.22284515674104        4.07813254986805     
   6.50415852932256        5.41866055335124        6.34386532256917     
   4.26456417086428        7.11340843616624        6.70671773449894     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.476841205847     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.227489834653665        1.38474722628438       0.546368068258954     
  0.816321636377104      -0.703862969560373       0.343657129410204     
 -0.927061575363751       0.422960710018810       0.418430383502392     
  -1.48939396250865       0.418092111573818       -1.15035003424749     
  0.483309374706989       0.271393454822118      -7.622024712024229E-002
   1.45565233051012       0.708115309007641      -0.619649395198691     
 -0.555476104479669      -5.508149383555123E-003 -0.832625865804638     
 -0.212203580143250      -0.207084313846611       -1.32940495252563     
 -4.809740655643514E-002 -0.642871787175800      -0.387371893364691     
 -8.583930563982209E-002   1.20346946425573       0.900962207584560     
  0.744471716936436        1.13988859266821      -0.648812905172875     
  0.554860070245409       0.104239030011079       0.891836188658329     
  0.619658486100997       0.410410720451272      -0.394834410171481     
 -0.495502191046540      -0.802701914575296       0.383612750379408     
 -0.218267530338494      -0.108652387457920      -0.518280068480408     
  0.595798082575205       0.733561473683744      -0.105361127161520     
  0.191378240763807      -0.333747438510058        1.24553215206653     
 -0.182105991084420      -0.457627983815853      -0.195996951330929     
  0.251906729135181       -1.25932995779260      -0.117930932061000     
 -0.237638393364064       0.148185192482862       0.212827435738366     
  0.335864838350040       0.106789047686277      -0.734010560150348     
 -0.197858461640750      -5.881464037518007E-002 -0.246036419006761     
  0.377541696351665       0.457577059422182       0.489146432405162     
  8.210021376131156E-002  -1.36677880323341       1.636763749620408E-002
 -9.326598746881661E-003  0.342420781905693       0.207310520792624     
  -1.10804378058666      -0.495217979154120      -0.607891057111553     
 -0.505053315045343       0.515042732211118      -0.271045373486021     
 -0.434661756867325      -9.871379675235856E-002 -0.333633660221232     
  0.379872107389216       0.375646159717728       0.386255528075061     
 -0.674896694611783      -8.364744575218032E-002  5.487087549226664E-002
  6.572501324696613E-002 -7.245064082100708E-002 -0.108199365659113     
  0.563892047076074       1.167033183264471E-002  0.242050237199119     
 -0.819695782650747      -0.817419298197065      -9.545825037257047E-002
   1.11395873776053      -0.251455786000421      -2.160583077440112E-002
 -0.323237599804055      -3.482547736925411E-002  0.537391450555958     
 -0.291476946652719       0.732935879674344      -0.664448829916018     
  0.613662123676460       -1.06279361262383        2.39620241455796     
 -0.306920428927436      -0.643023352233852       0.311253030279469     
  6.354315956274728E-002  0.122861344054062       0.295988929912322     
  1.930201234886978E-002 -0.106323728374490      -0.402027350126563     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.8345472581169       -4.14487707311281       -37.2439143396224     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.13297732620098        1.83854315250685        1.49463555069806     
**************************************************
     Configuration num.    369
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.467063802988173E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77950329364915      -6.683890287004519E-002 -5.472801240481030E-002
  3.877232737813458E-002   7.91706620210665      -8.296178617345455E-002
 -1.649017947113673E-002 -1.694017729729522E-002   8.11634935421836     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.690750760854447        1.25012998582484       0.166825585187685     
   4.31560871946439        1.55404230848185       0.211092566241838     
  0.561144567215299        5.18575033633645       0.144232316962601     
  0.288224683212978        1.60025511259321        4.29100078221140     
   4.36220271085368        5.33220604071891       0.300977244874471     
   4.08685556486055        1.49569838694910        4.28152824881803     
  0.420643188428551        5.64247964508746        4.23129350893267     
   4.40832665248674        5.49882175545958        4.49990436881308     
   2.36910364767270        3.56873377779970        2.33102895213745     
   6.23095810982599        3.39320781481080        2.13930165593987     
   2.36803747527996        7.35835023236729        2.17629604104005     
   6.25090897182164        7.42037556178652        2.02239373892284     
   2.28809086023774        3.43033623282215        6.25474877781229     
   6.27736244765117        3.50366363030360        6.16967305913501     
   2.42097571955345        7.35288152868573        6.23992746280057     
   6.20481636101907        7.43669056117100        6.23519279453834     
   2.55769800893016        3.73714167225105      -9.213303453576157E-003
   2.57385171491898        1.59175921479589        1.96351828125370     
  0.438239717186943        3.53353617477299        1.98827519102712     
   5.99113294709530        3.18458623907973       0.104394786552486     
   5.95391784037307        1.46973539206387        2.66158578325077     
   4.34248326401517        3.76164986984430        2.48785769094921     
   1.93617079512017        7.10605307061710       9.555171046054595E-002
   2.18713992088415        5.54306756352866        2.36484089592696     
  0.461074326608617        7.65870274487524        2.51421694038234     
   6.65148263344899      -2.779995673150851E-002  0.255018681921158     
   6.50227920085500        5.41671406140830        1.83107206092880     
   4.34072429953270        7.31148957370414        1.66288395674335     
   2.11024646291535        3.18061911071276        4.31079455494042     
   2.73162275340104        1.36966915759894        6.49585484505680     
  0.429040802827763        3.20551499008661        6.56164640236690     
   6.40232514461720        3.79413895464210        4.12743727213989     
   6.19411191010429        1.60912782735824        5.89667323961999     
   4.16431699363098        3.68913522243366        6.01536914959055     
   2.97188798303883        7.45040000766110        3.98335209013617     
   2.12444257223625        5.38527616839357        6.14170549792123     
  0.582822419490331        7.70669508624574        5.40741023442000     
   6.00713411300087        7.18358689816299        4.05340633391577     
   6.48126255601207        5.44342712678469        6.36175174116614     
   4.21472337978105        7.11200984148081        6.71142516064204     
==================================================
     Total energy (eV)
--------------------------------------------------
  -332.198073632106     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.100786140134428        1.56721347042918       0.540310686864107     
  0.558777364076154      -0.789672731088650       0.296720322650986     
 -0.836699769606828       0.150428292821724       0.442645798043999     
  -1.35282788610517       0.575514737357007       -1.15394646379890     
  0.307457196028494       0.202336399192512      -0.138162838504407     
   1.50131001453388       0.682182360133791      -0.512220401783718     
 -0.656170177443362      -7.125277458869044E-003 -0.794188895532992     
 -9.951343771359644E-002 -0.415704452363386       -1.29125251081898     
 -4.359882044905107E-002 -0.479020592103809      -0.482171871599478     
  0.434196466534810       0.863822167300753       0.796070834636664     
  0.614966624585023        1.28826891351462      -0.701062661115374     
  0.403120228454685      -2.310639415598180E-002   1.56443172918400     
  0.869122176783125       0.331434372557883      -0.311473297880843     
 -0.434469514675331      -0.804203782219874       3.259129902313204E-002
 -0.385710177768342      -0.133805075130061      -0.594684996269629     
  0.610942240532826       0.732275883278435      -0.479281192767353     
  0.286088307567366      -0.545818934266134        1.47956898394018     
 -0.134112757984051      -0.669885509145603      -5.958937261627861E-002
  1.485665920954901E-002  -1.18146910698598      -0.136908112939736     
 -0.162964856954002       0.534051235678279       0.525284320361292     
  0.307470174540200       0.387714146136714      -0.846240070372220     
 -0.777608133560050      -1.092251184200421E-002 -0.411670545044024     
 -8.633394415960989E-002  0.644303603419289        1.04374111024254     
  3.773838993683132E-002  -1.40197176210692       3.992944346226966E-002
  1.030628272456414E-003  0.206767194364260      -0.132450910453921     
  -1.01517722720256      -0.597379553660923      -0.680277035283327     
 -0.488193100225941       0.576192528691797      -0.620712781046623     
 -4.227754886578739E-002 -8.637001214263715E-002 -0.467020357271577     
  7.111817990170841E-002  0.148567983698776       9.982722032882686E-002
 -0.746678384217625       0.202603406274201      -5.655549360134983E-002
  1.777876748360914E-002 -5.385744455360301E-002  2.172086484698107E-002
  0.666136575736260       0.168358329058019       0.671663617712367     
  -1.02529869660923      -0.915769894510554      -3.524013710110301E-002
   1.35268978052923      -0.315675641027201       6.960483098365251E-002
 -0.418929354176015       0.117205101117145       0.753198540424214     
 -0.554910754414024       0.836103416266769       -1.17801670759111     
  0.826323271955070       -1.09788714727695        2.43703706032272     
 -0.152976322501043      -0.458654686239245       0.417072052113158     
  2.600328118640212E-002 -0.180646508118241       0.321861422706470     
  0.631659034457142      -5.651006252535829E-002 -0.432361803947804     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.3059043045984       -3.52002996916812       -32.1165263070161     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.96116981947710        1.70731478446014       -1.27942577344587     
**************************************************
     Configuration num.    370
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.467063802988173E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88353993287238       0.102333349132171       9.959576907308841E-002
  3.812547722104297E-002   7.79295696940693      -6.234497187343656E-002
 -1.621294777898400E-002 -1.665538027724267E-002   7.97989788299097     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.79765526703021        1.17937754710581       0.796737415599569     
   6.73621188045183        1.21848997402625       0.729575028748715     
   3.17284803855050        5.03494785212844       0.883423809075972     
   2.70704332199494       0.863792846381620        4.83162126973705     
   6.94753335422021        4.98034301398675        1.27903471652913     
   6.68386311893282        1.04650739307079        4.97462863011342     
   3.04059854396617        5.00910829511399        4.75351769611238     
   6.97136089298513        4.99284784095643        5.07965936549694     
   4.87018657084020        2.83294281868589        3.05643608472321     
  0.945082443876614        2.96019514815347        2.87615772640863     
   4.77923319993757        6.94886852223638        2.90207966434561     
  0.826727760007221        6.82265395349913        2.70913247975204     
   4.85726596664647        3.03763032265455        6.86361135926184     
  0.879668680965341        2.98547631485901        6.86313578704596     
   4.86534013506569        6.83528318027237        6.83504934604147     
  0.910687729930063        6.79744406065201        7.00056365167429     
   5.38502990590921        3.33675066326298       0.625557872621895     
   5.31423254906481        1.02911172567129        2.55897156152320     
   2.82591036252999        2.65577622138928        2.56653023736932     
  0.681477079922434        2.73936278569393       0.815032972691969     
  0.583599138913121       0.963012621836188        3.34149602653613     
   7.10898768301392        3.51531489860826        3.05674408040434     
   5.17441979441512        6.62419405052156       0.904153303424475     
   4.45552504175418        4.72327322118484        2.85391146732864     
   2.92822013083252        7.40288136755583        2.73421933707329     
  0.752881354951984        7.17966810058975       0.860817441860900     
   1.34396710837604        4.92101804717524        2.53943212915836     
   6.84625334021120        6.37295068027246        3.23571576627781     
   4.62768644521371        2.74492536097830        4.85108914578778     
   4.67571333925514        1.21113967932155        7.09145918796642     
   2.95153438568075        3.20289975898473        7.15738660688846     
   1.37666084060262        3.24193587536677        4.92539142850625     
  0.880276049767739       0.964963370756923        6.72274212473329     
   6.72211335162651        2.97242941945300        6.59280232850095     
   4.82059728834931        7.19981137330975        4.79006794387724     
   4.90927881929953        4.95600833125878        6.39068776986245     
   2.94128835750189        6.74668356304572        6.90183881608350     
   1.20080305423125        6.53295427570228        4.88488282953185     
  0.612156736941051        4.94188161610616        7.40433558234309     
   6.82379128199640        7.12192430349638        6.63925971085888     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.591007883253     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.252172794973548      -0.146361926508031      -0.282529361563813     
  0.297970585882305      -0.307884397892954      -0.346166912283781     
 -0.668301068079613      -0.836693547438066      -0.299104059310294     
 -0.743894514101069       0.895462393794106       0.464390932978704     
 -2.931379590920148E-002  0.168055866039983      -0.908334857284991     
  0.273392756000850      -0.262086999360231      -1.109940433351119E-002
 -0.780920290340516      -0.932196972243018       0.494015189507373     
  0.625558829682727       0.108353563582304       0.326372703221122     
 -0.104177339146592       0.906132581869326       -2.34358848025750     
   1.83857453186494      -0.223544141354671      -0.172170555073184     
   1.94830034291979      -0.227583605478562      -0.927848299921864     
   1.01029288445862       0.361133928594218        2.15690845534201     
 -0.492891800370742       0.834083596347072       -1.26458136080459     
  0.658519920196683       0.445764749956736       0.147067370896611     
  0.667602346372433        1.00809990013142       0.255724558706884     
 -0.223869115954068       9.567496692646881E-003  -1.26381754330791     
  -1.28644684434647      -0.251869243278521        1.33498582100359     
 -2.836967094867653E-002  0.671970582513283       0.630975330518701     
  0.264346829006566      -0.596815360023080       7.119281454559480E-002
 -6.348993665969263E-002 -0.864051131181815      -5.268803228843692E-002
  2.809156968250286E-002 -0.146572859254562      -0.385901129363438     
  -2.38955961650840      -0.735315261961313        1.44684597558139     
 -0.989135526957278       0.225766985794053      -0.355701231205697     
  0.360680243499120        1.02579673976313       0.559657356832007     
 -0.284383322190348      -0.819944883555854      -0.437662368162058     
  1.053232811306983E-002  0.531886862259576      -6.801878603173103E-002
  0.414941773845464       0.894157813268503      -0.233423532734003     
 -0.335101132948001        1.06059313341958      -0.409162752940597     
 -0.168548562130213      -0.570428239903380        1.72614986483124     
  0.127737050737651       -1.66814423816354       0.496264238862459     
 -0.128578154974705       4.823812732810388E-002  0.609112442913858     
 -0.740533297665536      -5.500393639601183E-003  0.408869115005320     
  0.755764467930807      -8.748853199960899E-002 -0.454751940142643     
   1.17311730544058      -0.738526646463321      -0.914303317688131     
 -0.918024039547541       1.025631751003880E-002  0.407037553016092     
  0.149801071636125      -0.172406985098561       0.127297957309333     
  0.235846202448674       8.885159956307917E-002  0.652471418214053     
 -0.244248683982756      -7.302618823066867E-002  0.168918164355326     
  0.812318318774093       0.447246805052552       -1.41357175686827     
 -0.781867573766799      -7.957427444549231E-002  5.477143709334106E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.4348831857139        25.2591333838934        19.8035264241815     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.54026934571604        6.72416709672495       -7.65180195260238     
**************************************************
     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
--------------------------------------------------
  3.467063802988173E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81498931896764      -0.100987783768527       3.116816203153924E-002
  3.875227649242174E-002   7.87195924068983      -0.181844677510479     
 -1.655824550332638E-002 -1.701010077659358E-002   8.14985097393975     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.22783260034951        1.93652965089134        6.05004868249520     
  3.267032633899145E-002   1.97315844902011        6.33477799332197     
   4.01502758437312        5.68059468566235        6.30342286532009     
   4.14428454201552        1.60651352161159        2.05003777730345     
  0.257686186123983        5.74951982262156        6.03376094570557     
  0.429063661830740        1.74466175545684        2.14043373169181     
   4.43320701402983        5.64152501102627        2.11274974207987     
  0.444013103354870        5.76422977305675        2.25431063031471     
   6.17881738432873        3.78185198927036       9.731325087920774E-002
   2.29574793544587        3.66992437138451       0.107841291455055     
   6.22980299955264        7.64702108349377        7.97347950326855     
   2.27896829897399        7.59199429495103      -7.384393537895550E-003
   6.11589000868842        3.65146443346312        4.05156139267357     
   2.29527060316428        3.75544721767873        4.06249627757412     
   6.06851285324861        7.64056556738471        4.18572499068582     
   2.27396733712259        7.66081096914161        4.16052362950829     
   6.47399554162057        3.97085703572757        6.28737538467863     
   5.91061752414931        1.79001495612588        7.94914872690968     
   4.24344591522689        3.98326753715879        7.88555217453844     
   1.91999539233125        3.17668235117931        6.35455847871109     
   2.48543604614857        1.60218113657262       0.533828996263784     
  0.171773370087985        3.42364180064744       0.307649915199805     
   5.90719909230527        7.06285948877492        6.10677560469651     
   6.49547701100772        5.76450597088250       0.434387162063897     
   4.31320093039486        7.33931994435062       0.368350469254640     
   2.88323050375972      -3.626151521147462E-003   6.35442693516789     
   1.81894809118409        5.68261154104465        7.70877475601114     
  0.289143398326644        7.73793748541487        7.54926875684568     
   5.69018701190288        3.65740412826866        2.03175238383398     
   6.09307142646925        1.66310812547602        4.55389612684013     
   4.34372091308158        3.91467255776107        4.54338144128899     
   2.45801044977120        4.08905318055853        2.06618169904907     
   2.45027933413752        1.94006548322279        3.80552165710714     
  0.319053897439375        3.61958827960439        3.75401009004984     
   6.24218795934640       0.444738291788126        2.40571665677020     
   6.24959229074196        5.78895081125153        3.59293133955441     
   4.22398287562130        7.58161181745831        4.09791942733359     
   2.17163434832454        7.44582215317031        1.90767955495575     
   2.20278934619261        5.65219879512539        4.36472045548613     
  0.417867527138016        7.62260598546871        4.30596763800150     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.183058756986     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.00728229547003      -0.433244291920820       0.834113618222331     
  0.563135544623817      -0.773028911600698      -0.301195201351306     
  0.414359961659387       0.752729005362538      -0.843105361202011     
   1.30078242665211      -0.178456586027939       0.397532972125483     
 -0.457150171396417       0.529817712993199       0.321782874935841     
 -0.309140712158173       0.323431566785112       0.284971700189260     
 -0.644941386413403       0.631387814912385      -0.421947352811677     
 -0.120984982974485      -0.588999693779123      -0.970639863842367     
 -0.268900958587272       0.246669871609424       0.354415968494411     
 -0.832689140385270       0.276253377894673      -0.122313804363608     
 -0.827784620989202      -0.759765132514575        1.19356909016702     
  0.365505865708848       0.207108084253464       -1.23384760162060     
   1.36473194400910       0.352166517147852      -7.253834991443620E-002
  8.026729845935957E-002  0.367525143480205       0.308137466447443     
   1.05780099948158      -0.327863870094429      -0.766815287143911     
   1.35304845077880       0.266185072829474       0.278223348587239     
 -0.112627700188531      -0.400648850520793      -9.743531630760549E-002
 -0.307086439451737      -0.808247217976623      -0.366721377584359     
 -0.476866513635003      -0.355994836868410       0.359219722929190     
   1.07545625488472       0.879369192579843      -0.284079002071484     
 -0.841199975176666       0.280011183095987      -0.536914974736462     
   1.06458624656582      -0.123957797409332       0.768002529476367     
  0.596670152908617       0.637006462086726      -0.877987514638736     
  1.754846142647547E-003 -0.508158530045772       0.263484703199334     
  0.327333167241305       3.796893637858424E-002 -0.244442065170856     
  -1.44318500631211      -7.094007993898517E-003   1.05068583474289     
   1.43701035182851       0.379963496490037       0.818586007915097     
  4.845379834394545E-005   1.48986209496498       0.442069321177784     
  0.309774949042223       -1.03538395078020      -0.179174302476960     
 -8.351860700541350E-002  0.829081523897136        1.07301293762393     
  -1.72231784719235      -0.187912348164040      -5.775349473108450E-002
  0.175235764419664       0.159042526623420      -0.918416877557955     
 -1.809534507891945E-002  -1.45869774074112       2.829936264108439E-003
 -0.627308362736525       0.338800464452262       0.120590378365071     
  0.637098834548693       -1.04986322480089      -0.452978589262220     
  0.504910135583636      -0.255124071791325       0.662067816063472     
 -0.313841021232631       0.158256513119912       -1.41242302089172     
 -0.913015835261850      -0.268049329739746       0.492011470741233     
 -0.278022813265272      -0.286560576065950       0.254677105832655     
  -1.02951211386136       0.667672756110134      -0.116366080017890     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.0593578485807       -2.23876987267989       -22.0122667284139     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.09421243973174        6.13073315409886        3.66372723934319     
**************************************************
     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
--------------------------------------------------
  3.471193982048776E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81521923911871      -0.102253307537483       2.137409379840176E-002
  3.872607189769936E-002   7.86492932676505      -0.185838726188752     
 -1.655953284098147E-002 -1.701142324419849E-002   8.15048459240269     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.22300772226036        1.93400019589601        6.04584721572927     
  2.295715853302664E-002   1.96419608503335        6.32438451498803     
   4.02385829676470        5.67975492525237        6.29119874147918     
   4.14677795982570        1.60640401386037        2.05440947031001     
  0.272986703033000        5.74532631977061        6.01684508602134     
  0.423959543714809        1.73176349704886        2.13398333083286     
   4.43540647961560        5.65175279999787        2.11046162850278     
  0.446207052563421        5.76747343437167        2.25189677609979     
   6.19322008809450        3.77520477518376       7.970936393110246E-002
   2.29427317845520        3.67805403764489       7.817800888684409E-002
   6.22104189735013        7.65122291127353        7.96482493925115     
   2.26742430592519        7.56312726058550      -3.918749706838583E-002
   6.10936620934101        3.66247927948122        4.04630116818777     
   2.28926006885558        3.73272082457215        4.05111190444935     
   6.07315373072446        7.63118073338700        4.16057926571398     
   2.28353406330123        7.65546880635009        4.13285980824043     
   6.45756858472240        3.96265785214541        6.25488429980475     
   5.90813499665601        1.77449307368025        7.89351223932480     
   4.23138920433051        3.98164714308678        7.91359102641762     
   1.91715573787789        3.19658952834193        6.37737803713609     
   2.48923467776046        1.58343381518560       0.535903766518201     
  0.159520574163705        3.42595752060357       0.304615980524089     
   5.91317868273096        7.01663295199200        6.09617131193641     
   6.50311551282541        5.73011378682457       0.432413760879335     
   4.28440265626435        7.31721880649321       0.392421903158557     
   2.90596039769950      -1.793937998781876E-002   6.30806844901358     
   1.79464031202942        5.66298544473750        7.72583400240253     
  0.294481142308425        7.72359107985961        7.51492058800917     
   5.68840266174004        3.64445359613308        2.05039624143317     
   6.10859574315473        1.70396021124990        4.56479505076352     
   4.32346441601347        3.95701248581551        4.46857646858703     
   2.47328774918070        4.08090437968344        2.02177975009620     
   2.41775956359357        1.92748976417171        3.79401465779553     
  0.316912552584468        3.61248115152459        3.72495799307822     
   6.23685457909697       0.492087756953905        2.41913216980875     
   6.21381256500288        5.78370660260329        3.59632288427688     
   4.21167235965601        7.58758378490277        4.10134706733366     
   2.15479681957072        7.44683607121168        1.94837636944188     
   2.17884092342840        5.67352678628829        4.39193741949128     
  0.417739724749796        7.63293971831838        4.26275875954959     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.072037243786     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.944854080229088      -0.366777339412088       0.673541282717775     
  0.662555696250961      -0.707736855159324      -0.354950021565436     
  0.451774003024213       0.546962049251114      -0.843927460634181     
   1.05344833167837      -9.205442303315190E-003  0.351658725717057     
 -0.709863089328082       0.480072984346625       0.293153965185394     
 -0.134227110002346       0.430061068316678       0.327170204753160     
 -0.840412881064844       0.224294347127301      -0.483638579478240     
 -9.623507049398969E-002 -0.706477691388777      -0.937870750099822     
 -0.702677031863792       0.387551152412682       0.524744337375083     
 -0.782314375235602       0.193296738538032       0.379137237924133     
 -0.697817665111604       -1.07244561676266        1.07814657474334     
  0.288402319465457       0.455241442434110      -0.624223831890160     
   1.31103364113950       0.357315392996646      -0.134851565409940     
  3.081541217503224E-002   1.02912035713215       0.196562237875461     
  0.968538093384437       5.284778017240989E-002 -0.495157553582275     
   1.09166988556763       0.297118122239844       0.216705411160892     
 -7.987820310870714E-002 -0.310293993014382      -0.118334643601314     
 -0.325703701707243      -0.727284488662857      -0.196354873522975     
 -0.305806669790127      -0.324995100951521       6.379626414532662E-002
   1.04975434001130       0.719897230067842      -0.413664483851377     
 -0.914497792443297       0.232161385628861      -0.772450389188088     
   1.25966856436605      -0.281455529311637       0.671172597451628     
  0.615908778203130       0.784997566716458      -0.907457194378230     
 -5.023339682250346E-002 -0.132040818388583       0.248880164410639     
  0.356240545629127       0.154358876136731      -0.536407566698843     
  -1.56429945977419       0.129902059020562        1.25228338547623     
   1.52281015838499       0.521480691622991       0.757315750014424     
  0.151727823577566        1.50272947425785       0.526060091767069     
  0.387469182732160       -1.03978377622961      -0.349932558680199     
 -0.286551654882212       0.301303826931496        1.05483027588129     
  -1.66184713531260      -0.489384340550102       0.228289629317329     
  3.961379095188397E-003  0.168493771364553      -0.809634800006914     
  0.135422404620771       -1.54850551295169       0.104444818663667     
 -0.558901308427761       0.476026238816655       0.256092142151539     
  0.542897640938955       -1.31241864772916      -0.588634318174923     
  0.894729375695824      -0.170984662740583       0.577375448375974     
 -0.223624023648141       0.210465977839390       -1.58997280249978     
 -0.888323792016689      -0.307936331666317       0.303792617759286     
 -0.210945915450807      -0.745830490376271       6.233523976809906E-002
 -0.797294352868327       0.588757446374065       1.983804190315545E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.3988621032463       -4.42108583186726       -17.4863813878327     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.85927666317627        6.52230994364762        2.51139378099615     
**************************************************
     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
--------------------------------------------------
  3.471193982048776E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81599551771084      -0.104255941947275       1.170360759912133E-002
  3.869813188594887E-002   7.85760518131696      -0.189684023945756     
 -1.655790189686612E-002 -1.700974779351006E-002   8.14968185327847     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.21754017651268        1.93054061140936        6.04225948582418     
  1.500562213692588E-002   1.95480194787904        6.31246623217725     
   4.03350396185311        5.67936987168972        6.27791694388354     
   4.15055239468322        1.60648210645852        2.06088784421485     
  0.286538922389618        5.74082744669031        6.00028139147733     
  0.417577313002000        1.72065656252318        2.12704900467527     
   4.43657679830005        5.66212239309911        2.10810602980561     
  0.448948703023121        5.77024055642383        2.24651506561303     
   6.20456824151859        3.76879749213759       6.577429675860277E-002
   2.28640433411582        3.68555609948686       4.910253752833808E-002
   6.21012327132833        7.64873454740348        7.95883177101873     
   2.25782294648985        7.53424550533508      -7.327025213769825E-002
   6.11010946175912        3.67540502174745        4.04247432332061     
   2.28455737565614        3.71530611395495        4.04117846740480     
   6.08212623482410        7.61888537123307        4.13394479356727     
   2.29693703736409        7.65121132300197        4.10605411615428     
   6.44178844435550        3.94963671193545        6.21717967220300     
   5.90085880981791        1.74944934615283        7.83142215133429     
   4.22075413621081        3.97437961701908        7.94098580475912     
   1.92992922422280        3.22908854796016        6.38990652195584     
   2.48135807681121        1.57414568607447       0.527741388104510     
  0.166393880287898        3.42418361593016       0.310497803229558     
   5.93097662347567        6.98274905456343        6.07342834614246     
   6.50706205291435        5.69374979953191       0.439291467436350     
   4.25787257883025        7.30230158654332       0.404842517791420     
   2.90309440273108      -3.162116610242063E-002   6.27834416028736     
   1.79273611086403        5.64803962847715        7.74772093760396     
  0.302713506552602        7.73091531106287        7.48632047835814     
   5.69368400696688        3.61475292311291        2.06478703735425     
   6.12159718865094        1.74969211567543        4.59122490594345     
   4.28504230431481        3.99033934258926        4.39726974980618     
   2.49459461440776        4.07350700332454        1.97198377796058     
   2.38706381347540        1.89159311464061        3.78100527481831     
  0.302672680583032        3.61228022737525        3.69764970412741     
   6.23642753364929       0.516784748887689        2.42304434971290     
   6.19205242891314        5.77869691244471        3.60639110042647     
   4.19875965065240        7.59675727662335        4.08246386643563     
   2.12796443523016        7.44023707844000        1.99990707396743     
   2.15282289069795        5.68091865208892        4.41453483760608     
  0.403164013269231        7.65330043244385        4.21687625129445     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.241086148359     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.939956364053877      -0.341661881847924       0.560161042834097     
  0.851898863446673      -0.626465857669961      -0.382554945089632     
  0.483229141004952       0.350803886514650      -0.838359814768333     
  0.710176961355630       0.141528365500947       0.215913544501843     
 -0.871140378756029       0.486959853329094       0.339463026905591     
  7.380694337071836E-002  0.487537439407934       0.354005097181139     
 -0.946703631263270      -0.202470755821215      -0.527883376273930     
 -7.631391756300750E-002 -0.811037999807209      -0.886283894945140     
 -0.920302772556322       0.339688940545318       0.624263619247322     
 -0.632237739207533       0.129127377719838       0.925022032359102     
 -0.534662237683260       -1.22714904621555       0.910491107216180     
  0.195073391436683       0.806156180619632      -0.150543685226080     
  0.970321693511718       0.378623961383706      -0.182520745662045     
 -5.528150583368112E-002   1.14543600660018       3.543304967956817E-002
  0.894387397347374       0.447505472965964      -0.243395273592253     
  0.617739540969967       0.377553436689179       0.215535820794308     
 -2.832794767932561E-002 -0.118884171852939      -4.380731297535782E-002
 -0.275170755279014      -0.520408008456968       3.358999134901068E-002
 -0.103636341712046      -0.243417195488194      -0.242408153858754     
  0.852969870603180       0.499634360156494      -0.619106612542306     
 -0.825492717392694       0.230064476337168      -0.794700484511339     
   1.13601778676875      -0.339460184728433       0.465652206770945     
  0.507166316551027       0.840907608753402      -0.804465512648259     
 -9.245637538556931E-002  0.209392337603126       0.160885294656307     
  0.283777267231704       0.203590874730076      -0.721038477515112     
  -1.50439980746271       0.229018904431302        1.04509124986855     
   1.36335318196835       0.484409114442591       0.556476255921895     
  0.275806082727519        1.26745373577106       0.631030046126322     
  0.396639030167220      -0.910662162148293      -0.410572639047559     
 -0.473138462614847      -0.264630296429680       0.801119234775747     
  -1.24331352090940      -0.712232577605641       0.438211312669732     
 -0.177005607684958       0.161076510118927      -0.594579430626884     
  0.232302553826446       -1.11184841263553       0.222815458786201     
 -0.312198740252965       0.563330441249854       0.380565537469089     
  0.380812888737900       -1.43899326272546      -0.630527032327510     
   1.09500491770093      -0.249331909835022       0.432802730406292     
 -8.494973884285552E-002  0.184453906231068       -1.62033222535707     
 -0.710718495558439      -0.311190734873203       0.212955696906339     
 -0.131974127329961      -0.956328918140767      -7.547075366808093E-002
 -0.365743337976114       0.425461755468760       0.225336184212304     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.8584825697701       -6.52479378166969       -14.3946503855943     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.88021871554269        7.23379483340572       0.206680739514089     
**************************************************
     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
--------------------------------------------------
  3.471193982048776E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81671788367662      -0.104251135795347       3.716042780236996E-003
  3.867301186081593E-002   7.85112256940864      -0.192894442703197     
 -1.655881836442883E-002 -1.701068927040907E-002   8.15013293211160     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.21090787050435        1.92738907352017        6.04201155557697     
  8.688205609044639E-003   1.94367490650493        6.30025318157076     
   4.04389553508712        5.68140480836196        6.26602865752294     
   4.15464082138713        1.60756254704036        2.06907994952704     
  0.299244325431543        5.73724416277753        5.98551713159954     
  0.411150409919022        1.71124027213776        2.12137066507856     
   4.43681128731978        5.67406465208931        2.10673755335231     
  0.451416466785270        5.77206397593798        2.23966593610687     
   6.21007881307514        3.76669888108330       5.346232190557108E-002
   2.27690826908557        3.69753305406901       2.402860479743765E-002
   6.19845035059141        7.64308168970969        7.95893237771111     
   2.24866782459655        7.51006807534857      -0.106556252521692     
   6.11462463332134        3.69318658284073        4.04083458713673     
   2.27789376768991        3.70594577923268        4.03587825475481     
   6.09281875580920        7.61092885042867        4.10902214852202     
   2.31383334544324        7.64982298071017        4.08079083303985     
   6.41971028580584        3.93789400224686        6.18069300083295     
   5.88982633530647        1.72006279058046        7.77015950813389     
   4.20983463852072        3.96719274944682        7.96439157648727     
   1.95572460148897        3.27041045656878        6.39368595064255     
   2.46308372154826        1.57285776952541       0.511880877901477     
  0.194099023210194        3.42251666605244       0.324696864703185     
   5.96038619669198        6.96752855321481        6.04517776290326     
   6.50918435186778        5.66457660431196       0.455092190147332     
   4.23746530009201        7.29579292549684       0.402910665417059     
   2.88046343524377      -4.145440899050827E-002   6.26451320527135     
   1.81205383655976        5.63440073770237        7.77825848852601     
  0.312054661219820        7.75438983502634        7.47061629415934     
   5.69983311564482        3.57954612485625        2.07558577639489     
   6.12755265592911        1.78850038540642        4.62977653159973     
   4.23371642909614        4.01489973006125        4.33710616438360     
   2.51910364552725        4.06752791006197        1.91913252910112     
   2.36276809989225        1.83805628100800        3.77081401837836     
  0.282705969690447        3.62513713175312        3.67894405998663     
   6.23938844666027       0.520300851393660        2.41888498807847     
   6.18635450100290        5.77138085953867        3.62527670013864     
   4.18630071439863        7.61191949725870        4.03722352052530     
   2.09278049456713        7.43433668505747        2.05543647049527     
   2.12829462615839        5.67743231562075        4.43283462936039     
  0.374008254083632        7.68229315361266        4.17480635224164     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.533018422713     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.975009881739548      -0.262080792913138       0.494310690435174     
   1.10182516718968      -0.479554228259345      -0.347252134045158     
  0.517053500204148       0.142807884210513      -0.818551435268455     
  0.341290133847314       0.305719226620664       1.324445995775097E-002
 -0.978080253018701       0.486966145731041       0.468479690671392     
  0.278101402560903       0.578473025574302       0.349515086603636     
 -0.955694763833094      -0.608363037115707      -0.564432888721423     
 -0.113470912264251      -0.959875330586213      -0.830299602575128     
 -0.850861906486178       0.139193288936350       0.713646574866763     
 -0.452553655396453       3.694169026051940E-002   1.44143480247213     
 -0.364420455284411       -1.28020414230429       0.722776901261635     
  0.163299502868491        1.22794727475215       0.240235467708123     
  0.523553359608813       0.348593608113744      -0.235416329060904     
 -0.168573780169785       0.887768071879510      -0.134435128074779     
  0.845232707662913       0.709209775823450       8.047744378489615E-003
 -4.535353358261027E-003  0.416252585853911       0.345912968936328     
  8.111739966478156E-002  0.161393176813090       3.580972109262134E-002
 -0.183691501229111      -0.271603579022219       0.289574545316628     
  0.127442740016905      -0.145273980791662      -0.523768444368301     
  0.525810513185029       0.225555912894275      -0.968655488354362     
 -0.607945630161094       0.208479271433111      -0.659138614680257     
  0.683883062619806      -0.308472037929341       0.179809228954626     
  0.268612075357771       0.820405552168394      -0.652514954896615     
 -0.137130160969279       0.528662696430400       2.559379947422169E-002
  0.207357252352624       0.193663542833914      -0.780295231028079     
  -1.30980682345274       0.241705887731702       0.457793228381178     
   1.00941291781465       0.433053989809436       0.227082731381719     
  0.298437157952311       0.852143624798491       0.725087243121899     
  0.364324017004206      -0.744250188382390      -0.337122556812691     
 -0.623967927804388      -0.676577534005731       0.364953470717934     
 -0.660070479744405      -0.840969467238587       0.600503179202245     
 -0.325551439950383       0.167400042338136      -0.164045794570967     
  0.268326823735976      -0.375045195235135       0.352278731086915     
  3.189474248513267E-002  0.529583562383359       0.462540900898563     
  0.179503551850457       -1.46672137121542      -0.609191246354204     
   1.07761183265720      -0.388766086527957       0.246047195871048     
  0.273667848907535       7.350958730901833E-002  -1.49834206869123     
 -0.387294183941971      -0.315312762922498       0.137407701927662     
 -4.686853576466470E-002 -0.791312529106179      -0.204577894477991     
  7.948575935893391E-004  0.219177243351887       0.449743842834368     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.61790135723065       -8.06750250248068       -12.9169223758122     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  6.605410200065007E-003   8.55542599433482       -2.72817428901902     
**************************************************
     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
--------------------------------------------------
  3.471193982048776E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04535705686193       0.189911774015360       0.138111710563872     
  3.799209013294561E-002   7.95117388175873       0.385269169326325     
 -1.589332316944567E-002 -1.632703348514760E-002   7.82258091813914     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.31455398791772        2.07110429741213        6.15530390239026     
  0.163236098292290        2.00340072218095        5.96613730707987     
   4.30574877330154        6.11196002309536        6.18114210488357     
   4.41549018204592        1.83771611916534        2.29792139080586     
  0.283750343397631        6.05029324096772        6.23232596462153     
  0.423601299586323        1.71354812401300        2.07317964920881     
   4.30861611419322        5.87442096750533        2.26812466111299     
  0.272109841295263        5.76910832733249        2.34838809229439     
   6.42157223452265        4.05684657302605       0.335404108408036     
   2.28146877380412        3.81431696804773        8.00249211587255     
   6.30131500653734        8.01041391140449       0.503609152976585     
   2.33870652026080        7.88823091560096       0.437286319085505     
   6.36287736799657        4.17060199850123        4.13485260843079     
   2.18817431087311        3.73853543284886        4.13331068797776     
   6.40669837199141       0.184519261147731        3.99584400489467     
   2.42290313034930        7.93781603485820        4.34009056193823     
   6.50635196743851        4.34298779437404        6.20220590604342     
   5.99839763028241        2.07618270960310        7.80325955864439     
   4.18485074845961        4.07105277210259        7.61302956580941     
   2.07219697801044        3.33775385306245        6.18713242947914     
   2.69214946957732        1.81369759105772       0.441625370705854     
  0.292814694973785        3.56664782657941       0.511249041318552     
   5.96570903952862        7.79486295128561        6.38148516376478     
   6.49574335617879        5.97882684352175       0.738438028841164     
   4.26630060114445        7.69612580279765       0.727187888030148     
   2.67917145709583       0.277897933384170        5.93187176608555     
   1.96927865560711        5.91123956839809        8.03452812650172     
  0.299619289027128       7.661861842061744E-002   7.44532033261091     
   6.07190406011558        3.91816575007383        2.30965846285864     
   6.09233561012430        2.19790646404354        4.21776811264874     
   4.39417113759483        4.53798936118383        4.35615715401901     
   2.52127547525799        4.17394615123722        2.27248739859948     
   2.39221708546276        1.90556687192261        3.69404178561643     
  0.241281225106165        3.40710892708978        3.81728096993854     
   6.72804545590544       0.377956790649063        2.05219580345150     
   6.50238058173993        6.11282957236028        4.25920564856920     
   4.29730314100856        7.89065302804237        4.09402804368390     
   1.96785297430094        7.52400596833638        2.41546306520762     
   1.79665171755727        5.48852680969449        4.52515438299603     
  0.345476816512801       6.898885591160320E-002   4.44499508226254     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.585341394857     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.213517473157834       0.281068183034565      -1.970712173705330E-002
 -0.341131585986883      -0.420989143387260       0.107835342991654     
  0.389599429324843      -0.647349246186861       4.604823750778435E-003
  4.149193044076096E-002   1.04082182207204       -1.31404088169497     
 -0.642588420368154      -4.651448768521189E-002  0.309307176282411     
  0.422741692395815       0.658321368853368      -0.230246902921590     
 -0.312641255243093      -0.602629702108144       0.314730167694657     
  0.876281696510517      -0.267141594738203      -0.439237008343142     
  -1.23509712300396      -0.248104219038610      -0.171932855074274     
  0.271168839762748       0.376405848123005        1.11673664619996     
  0.342360334203117       0.117283172129554      -2.234822949478904E-002
 -0.152756768004974      -1.101175717435170E-002 -0.142648883896681     
 -0.944596880161738      -0.830469031921790        1.63132059971598     
  0.597150060898911       0.666764045557719       0.210386888391902     
 -0.371579875985981      -0.638971319002964        1.04638697824262     
  -1.49917735849816      -0.506677060836038       0.936607358780063     
  0.914289846084251      -0.215325554115094      -0.246225796153920     
  0.590767519030876      -0.346699265091736       0.276640469031129     
 -0.109807349954728       0.747765387347878       0.839364821339617     
 -0.199113122207646       0.159529090420872       -1.77805429759275     
 -0.640466300527775      -0.357244184979315       0.668027943855919     
  0.793665276114640       3.766115109607410E-002 -0.271697899014137     
  0.323331122791019       0.299019237630054       6.759759362890544E-002
  0.159153618127092       0.607924174929463      -0.150378818702588     
 -2.819607661437833E-002 -0.303095638002211       0.339255938803650     
  0.137269427631185      -0.920402329244515      -0.105790502814479     
  0.321856112241921       0.335383108301146      -0.570574110565637     
  0.421632415478639       0.390197283512706       0.400881194081460     
 -0.410076286549933       8.126585095082030E-002 -0.934819481990688     
 -0.403352061809994      -0.964543455957064       0.692526758655169     
 -8.740262821594451E-002 -0.751324984605425       0.200849693845408     
  0.159152102228784       4.575361701537721E-002 -0.473196702346318     
  0.506609330263480        1.00860816909906      -0.229004329232700     
 -0.635011583997498       0.782898600913417       2.194248282559986E-002
 -0.533494267587394      -0.480867804574714       2.694636960122389E-002
  0.873149792556933       0.120527745835039       -1.03705555949296     
  0.130200237106886      -0.884335324102762      -0.558824371044871     
 -3.946401383314516E-003  0.252492927348623       0.187045974709773     
 -3.090259015793862E-003   1.20910443797273       7.293951604522053E-002
  0.510238184852974       0.198846747208524      -0.728042289916402     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.6353799755689       -17.2551287473157       -23.2410578150516     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.60383258267909       -40.4010206863612       -2.90189247280615     
**************************************************
     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
--------------------------------------------------
  3.471193982048776E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04804650472724       0.191113491021916       0.141889844637029     
  3.804218425756790E-002   7.96132746540372       0.384980298204213     
 -1.587773101759951E-002 -1.631101584159593E-002   7.81490657160583     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.33191524728792        2.06516780538169        6.13881834143086     
  0.151236403019820        2.01079258212606        5.97351821688989     
   4.29610333967848        6.12264284468476        6.17668570948754     
   4.42170793234781        1.84160593607337        2.28403073732031     
  0.279512337114074        6.06479697165828        6.23306885223072     
  0.432012808633134        1.70807665750576        2.07514515011466     
   4.30204351641667        5.87679554721195        2.25474579920380     
  0.277759142479011        5.78784302697929        2.36050435212148     
   6.39608644548991        4.06110487455338       0.357692529377666     
   2.29132167994410        3.81356230726330        7.98687849030212     
   6.30074779881179        7.98318789195243        8.29494111324736     
   2.33835596583136        7.89770884031027        8.22012465323091     
   6.34628138168839        4.18715846249834        4.13195601923476     
   2.19533730537459        3.75819847074873        4.12135957616930     
   6.40403588663571       0.171660738182669        3.99360423269526     
   2.41959932106693        7.96587098341247        4.32223452702944     
   6.51746539199711        4.31924590874014        6.17644447312284     
   5.98040781064299        2.10344758401448        7.79988598915594     
   4.23015767195077        4.08549334697859        7.59892549522293     
   2.06501218530761        3.31221898140462        6.19045825582701     
   2.66174177854485        1.79568613877028       0.463483015669248     
  0.261673333823510        3.52552133337071       0.537158932774304     
   5.94096641089252        7.78291549315240        6.39037030799518     
   6.54451333393358        5.94932100332216       0.762151232856834     
   4.25536156792649        7.67951492499771       0.789475567228947     
   2.69016915425440       0.283572835287836        5.94486927273329     
   1.97433456908210        5.94116642190349        8.00874650570072     
  0.333681947916290       8.688202050859377E-002   7.41483986500649     
   6.06469927758598        3.93197180054897        2.28539130665354     
   6.09572839005407        2.21254130043944        4.21919829236414     
   4.38740178307403        4.54681819511678        4.33311384529526     
   2.54710802640659        4.20711375180995        2.23847069345638     
   2.37565553276115        1.96893544412878        3.68183728030863     
  0.236612897877916        3.42522979895328        3.79167191006975     
   6.71374165793372       0.373007625413807        2.05434101196407     
   6.48623309422907        6.07514282641902        4.29222062259811     
   4.31378647088482        7.91867483997334        4.12927325000938     
   1.94609797071640        7.52324388860847        2.41908822642150     
   1.77728074994148        5.48265466986012        4.53290520288639     
  0.336236914241130       7.457024584313046E-002   4.39505558550253     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.498321994906     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.194572682486696       0.485873027952681      -0.117991005800110     
 -0.391068727815968      -0.196347541964024      -0.144800381401819     
  0.326687050631897      -0.817987603005588      -0.180472011294971     
  0.168639699186468       0.921208803691085       -1.16084220721976     
 -0.658572701138443      -0.140035256637434       0.204894645661100     
  0.198863785682326       0.622825808654841      -0.167493444616213     
 -0.267093921732057      -0.675221925852149       0.466827218125408     
  0.803005437956380      -0.426922521106438      -0.415968709966178     
 -0.925769607106732      -0.418625169028435      -0.535972576244917     
  0.163030526998706       0.393813166683846        1.21300312635576     
  0.255172646134895       0.291392210021843       0.556883408250820     
 -0.358447661112173      -0.207409018536334       0.243940955985312     
 -0.711994125919346       -1.23070590905639        1.51362107677051     
  0.380243134467144       0.754085034780081       0.152865410745001     
 -0.419426385572424      -0.541282373428650       0.980773180246780     
  -1.40534931242998      -0.298357867129000       0.936634050958192     
  0.912486696401743      -0.180333645030910       7.971178947955739E-002
  0.614088285543628      -0.602458860625583       0.282500748651998     
 -0.356285721905821       0.730254156760911       0.836156041396698     
 -9.825117275432524E-003  0.303716174542140       -1.66451035076293     
 -0.404560269099019      -0.418203464232743       0.627879193394785     
  0.845923249560218       0.270727190401740      -0.569111354590578     
  0.497695679204983       0.403351574435410      -2.291851943715757E-002
  5.630729707447247E-002  0.875710256662059      -0.407725138886060     
 -0.103163813908474       3.642950594736776E-002 -9.474255181453500E-002
  0.134357202767195      -0.889336728529408      -1.517100976281923E-002
  0.380537336554757       0.372811975842765      -0.591517357752127     
  0.328678125600107       0.371179904045047       0.406505642120608     
 -0.568749864855664      -6.723875882742214E-002 -0.488908088425718     
 -0.487518594965284      -0.921054761927155       0.652514303776527     
 -0.215756171964643      -0.797462906447462       0.378722141898404     
  2.223789119309824E-002 -3.787935954811713E-002 -0.410411537800392     
  0.774388168536675      -7.894433356885490E-002 -0.222745426861835     
 -0.591975190613425       0.805112663519505       8.798996393500981E-002
 -0.455086410493433      -0.517417783493139      -0.151655448193770     
  0.959961547173666       0.631255976623270       -1.16465287257700     
  3.910950852806230E-002 -0.736773445338747      -0.671452751239704     
  0.184599589492180       0.361506047858570      -0.119654798467910     
  7.175891818024457E-002   1.43331800023223       0.144949331825367     
  0.404852332769877       0.127439830151909      -0.432301288638701     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.1732907105807       -9.62207804425734       -21.3468403836958     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.73907263251045       -41.5321107658548       -4.39448240391763     
**************************************************
     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
--------------------------------------------------
  3.583767351586726E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04905857329366       0.191751274043347       0.144611109590343     
  3.809119587322192E-002   7.97066996329268       0.383270511040471     
 -1.586195342606671E-002 -1.629480769784272E-002   7.80714095295847     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.34723974890376        2.05893478628701        6.12043346232394     
  0.138235251913887        2.01838912426446        5.98027928423214     
   4.28713295997831        6.13161303533153        6.17043670634112     
   4.42586554716188        1.84556278812829        2.26680687014358     
  0.274973583734619        6.07805525859287        6.23319636591860     
  0.439791486625980        1.70272099096861        2.07623852673821     
   4.29251415954371        5.87767568785655        2.24154047541340     
  0.284327345673645        5.80531583450113        2.37019743266663     
   6.36641720697381        4.06199213387127       0.377442960957790     
   2.30280232304424        3.81456396501603        7.97788441740987     
   6.31521673548765        7.97251837736358        8.26223746993086     
   2.34951009563179        7.92190042207389        8.18008442510187     
   6.32513271093069        4.19767200512069        4.13634129645923     
   2.20343753632270        3.78038116288841        4.10924899656922     
   6.39891947632143       0.156439536566761        3.99324325976658     
   2.41082844131444        7.99270614451837        4.30548506976962     
   6.53997644220972        4.29439807469891        6.15200960603996     
   5.97092270794452        2.12479261530869        7.80075915810540     
   4.26757208023373        4.11352121316509        7.59311006136412     
   2.05716976293163        3.29310156781131        6.16963457426955     
   2.62510886478243        1.78272306974560       0.490410147963422     
  0.237996987509393        3.48803725546626       0.554908648821430     
   5.92376282881555        7.77793224550145        6.39743141167124     
   6.59686004321615        5.93170163357675       0.779018054230145     
   4.25022786911461        7.66103187406213       0.847584270644873     
   2.70350494102566       0.277797485503839        5.95598358089470     
   1.98527230488436        5.96812528036119        7.97375170403476     
  0.368764393732715       0.106298334886652        7.39181309011737     
   6.04686352063507        3.94461875161704        2.25081774041086     
   6.08981749970749        2.21600045274549        4.22825837416622     
   4.37870124535326        4.54452054325712        4.31383533012034     
   2.57227632438728        4.23585703273257        2.19817369408695     
   2.36998809148555        2.02140699959346        3.66745699630191     
  0.226302263869415        3.45593131561277        3.76733032676316     
   6.69095145779862       0.363669376257490        2.05579608343895     
   6.48166515414939        6.04529297212538        4.30778302834307     
   4.33710507761287        7.93660847791035        4.15166754244391     
   1.92794762298948        7.52711671011414        2.41711459513331     
   1.76085812734725        5.50274519750351        4.53850512095707     
  0.325603103190954       8.150427521829315E-002   4.33837956375646     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.467342453725     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.196444561661323       0.667862487402603      -0.202135029959984     
 -0.399311302056385       7.014428486645843E-002 -0.360713493103138     
  0.200198720993800      -0.927836277750755      -0.334922877455408     
  0.277894924298841       0.761459803085693      -0.996818919669289     
 -0.602249952954771      -0.274852758234185       9.673926168152042E-002
 -1.591632034253250E-002  0.557255145799678      -0.112932241990186     
 -0.184098387233615      -0.738121458324945       0.643437521952574     
  0.732976356935110      -0.539598528685506      -0.347832591388306     
 -0.460161092536717      -0.467678405975429      -0.887920354278244     
 -9.303759752066470E-004  0.360303551292982        1.03614735833941     
  0.177067448209207       0.392452574783956        1.18264833326066     
 -0.439974498678110      -0.447595686643856       0.651030047150694     
 -0.408526074054316       -1.58221689971510        1.23895270480384     
  0.121183784523714        1.00544462125903       0.172256611644801     
 -0.452173399194046      -0.449494238173099       0.868631631073568     
  -1.12844239367041      -0.246059483612705       0.843008450754440     
  0.815837093468346      -0.143457684470975       0.452159834334056     
  0.521534562787772      -0.813060234272170       0.227000035313081     
 -0.426456458847869       0.632900328168306       0.779842238431833     
  0.224805937733267       0.440095031175946       -1.27924721707511     
 -0.144725511359581      -0.346157605344118       0.486951869831822     
  0.734735291084010       0.479862841737716      -0.821580512252020     
  0.600215103909294       0.446627395632892      -0.251922658625632     
 -6.917426784411931E-002   1.03370475577061      -0.658347810347808     
 -0.242585401529576       0.542760582469621      -0.612549526005107     
  0.145127346452119      -0.800914442020852       0.229627893840274     
  0.406169241481934       0.337611141318157      -0.612349740854567     
  0.223833620468809       0.287996741680230       0.413794418630107     
 -0.698463055944976      -0.247860773030667       3.791025978928719E-003
 -0.533464829111365      -0.784196527154734       0.574288177737366     
 -0.337838572183497      -0.791293230402200       0.565528735789847     
 -0.158745768596922      -0.149195323781188      -0.249491352254316     
  0.944140463432642      -0.858819170665784      -0.215598189211835     
 -0.489885354483935       0.727113904312988       9.557077665993692E-002
 -0.316248416671615      -0.468416619353218      -0.237012249982575     
  0.949738880429045        1.05527205347513       -1.15392211017698     
 -3.917609027252023E-002 -0.576334730936224      -0.694607893542622     
  0.274672230910775       0.410356752286791      -0.528984168630702     
  0.247756855203597        1.34324043384130       0.131918990412326     
  0.142674037905642       9.866575108828946E-002 -0.121903839722995     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.2449898773567       -2.12007636740643       -18.3751875068754     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.0035764419014       -42.2230734149903       -5.51807584243035     
**************************************************
     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
--------------------------------------------------
  3.583767351586726E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04978791329737       0.191131582143502       0.145234621726589     
  3.814997363096714E-002   7.98048266847888       0.377863874923234     
 -1.584474773913032E-002 -1.627713248748630E-002   7.79867243585409     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.36248279612004        2.05336588483217        6.09979462755391     
  0.123895502033880        2.02685719170798        5.98356360604621     
   4.27875714787874        6.13962100664637        6.15980644438719     
   4.42930495245105        1.84970044555559        2.24456374173798     
  0.269071962263778        6.09007018366380        6.23160426115338     
  0.447311970868815        1.69705196566979        2.07492660139109     
   4.28309495968821        5.87698609766904        2.22547399514814     
  0.290178760387677        5.82218352193365        2.37633555017802     
   6.33475580039451        4.05867013464530       0.391409887100536     
   2.31710408905146        3.81759462186232        7.97247768198773     
   6.33058311264802        7.96219435365719        8.22749775585390     
   2.35804942368904        7.94435398601409        8.13819467600404     
   6.29923906063275        4.20069227166104        4.14467700015380     
   2.21210127875068        3.80433608828831        4.09471224655326     
   6.42797443300688        8.11797471635143        4.37089339547431     
   2.39806010203788        8.01969579611686        4.28694229770332     
   6.57380496262961        4.26688220569777        6.12909667294657     
   5.96959297043245        2.13774341340189        7.80257185877168     
   4.30158815725906        4.14810329045632        7.59302349188066     
   2.05646409766715        3.28130247291053        6.12889699612963     
   2.59257744732439        1.77083983256732       0.518142156042571     
  0.222641768486693        3.45829984777233       0.558680179646695     
   5.91612246513975        7.77649176142846        6.39512604989563     
   6.65157607056753        5.92627506739108       0.780448926128669     
   4.24525289688478        7.64827875961151       0.893877404275298     
   2.71882521203030       0.260949076574396        5.95862232442642     
   2.00363532269173        5.99106354314936        7.92429902386771     
  0.402871970610413       0.130185258679395        7.37622109289923     
   6.01625101032719        3.95108226791981        2.21084765683870     
   6.07371309323823        2.21364170024774        4.24486121355938     
   4.36761707998714        4.53170559256621        4.29637839596653     
   2.59558427608192        4.26190775853572        2.15006237658112     
   2.38069851294080        2.05469011144381        3.65042956289251     
  0.209308097891396        3.49739449368658        3.74183281480728     
   6.66465450472239       0.346500743916439        2.05168596526229     
   6.48495114986686        6.02507013975539        4.30120785977929     
   4.36536918971320        7.95051536996720        4.15388314991731     
   1.91182573207098        7.53746803482958        2.40676032432749     
   1.75062936183726        5.54543634812542        4.54307782640699     
  0.315804810816376       9.392689554920275E-002   4.28297667046433     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.507013661911     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.285658147604211       0.762309493861150      -0.273375617390118     
 -0.326382387401811       0.312318674899930      -0.508908151476047     
  2.475496395712443E-002 -0.970536332128924      -0.442170837235261     
  0.341499629896694       0.559213377679942      -0.837583506444818     
 -0.507763741752102      -0.394212678265926       1.173211037562322E-002
 -0.219887196947308       0.516661285818247      -8.426670098695369E-002
 -4.274447375683875E-002 -0.711230291581916       0.811410110145496     
  0.656855981606950      -0.617749370960952      -0.263733829448907     
  0.125245144259366      -0.376689596759749       -1.28061119082213     
 -0.209585139679380       0.269954327187870       0.669256760096946     
  0.108045444903750       0.444654302254687        1.77861868392050     
 -0.519775774380144      -0.739093538618715        1.21666282479313     
 -1.450538312801761E-002  -1.77871796058740       0.900481226531910     
 -0.127939534759794        1.17156012772313       0.266575187970379     
 -0.440605934946175      -0.338091099394117       0.677317374814618     
 -0.773102463925055      -0.321773361698978       0.807126437480616     
  0.613008804039922      -5.749755286466919E-002  0.713495502723442     
  0.370472547267667      -0.964066497753201       0.136003277847364     
 -0.400508846103872       0.507353252210895       0.677523155782767     
  0.420412403770322       0.545804920511940      -0.765729448512118     
  9.485794033221569E-002 -0.124168168975180       0.244331847875500     
  0.548520855005490       0.632157538100880      -0.956259226208208     
  0.651552962137636       0.452531251186920      -0.481606902943655     
 -0.233435011176833        1.00904523396591      -0.851268162703313     
 -0.207622596068928        1.01970644420627       -1.13553122827157     
  0.243470793329193      -0.596608285007296      -1.057264360729630E-002
  0.399372874861447       0.277188374454774      -0.621384173154692     
 -2.099771547861153E-002  0.186060480438873       0.375071890822324     
 -0.770217333099680      -0.384564513753384       0.567134463635975     
 -0.510963855166532      -0.621592868886323       0.457340237860243     
 -0.414736924350733      -0.726243020727373       0.736077440747548     
 -0.386678606527736      -0.296410319949056       2.152924430818049E-002
  0.940525166339519       -1.07572983172087      -0.211549759676686     
 -0.337898488428164       0.564267638607432       5.834157570551311E-002
 -0.138475592192159      -0.356178890563420      -0.238042733911832     
  0.843549920078071        1.28186841015089       -1.04296805586192     
 -0.233189278939292      -0.489802369168124      -0.649516418158569     
  0.352383409423854       0.393032806167401      -0.595708732281639     
  0.500864717177523       0.948739724201098       1.320837940812206E-002
 -0.126957895450815       8.035961756493512E-002  0.146020518799784     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.4116046711304        1.88817179776880       -12.9908498209825     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1944457424168       -43.9677055816797       -7.27951373063234     
**************************************************
     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
--------------------------------------------------
  3.583767351586726E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96848053770286       5.669114112479589E-002  0.201421332807366     
  3.906310313822350E-002   7.90991001962327      -0.244061328249049     
 -1.611899498227996E-002 -1.655886361746468E-002   7.93365498250213     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.26639328116135        1.82470557725979        5.29666590815890     
  0.560831995946176        2.04147090005149        5.32582750287347     
   4.57255421518948        6.07674913719305        5.21812552043207     
   4.45595851679884        1.95617256441901        1.29742452904434     
  0.617278258618963        6.06164294618198        5.07126462829363     
  0.468134275659159        1.91667692474634        1.47354261674073     
   4.43933401415146        5.85808915391901        1.29973327487665     
  0.402574482374809        5.91686729081150        1.20625725773910     
   6.59423513513124        4.09275694515978        7.26494891905168     
   2.45258388738314        3.96487668472783        7.35492830237977     
   6.33480423324224       0.195050332668261        7.48377038675831     
   2.39192727558653        7.71713894158771        7.06667724005036     
   6.53972192151058        3.96193908697584        3.42927730873637     
   2.40998988014191        3.98478978878068        3.33961618002060     
   6.52031582052439       5.532416798757955E-002   3.50100536574739     
   2.48687697496446        7.87970345735012        3.02212097746480     
   7.23406426044837        4.09193038965827        5.51970395469305     
   6.70900301297171        2.12983759045178        7.59398497764975     
   4.23325690903796        3.47327009806732        7.13521311058252     
   2.06474435102176        3.88035194597199        5.23710299247021     
   1.96722612468032        1.95701320791371        7.36776734242158     
  0.466954622180240        4.25932166102367        7.56838886387729     
   6.10657367817847       0.169348638452668        5.50803867465751     
   5.95694479680464        5.76561898806626        7.25592231609749     
   4.30909204116393       0.467479948789083        7.36108976882511     
   2.48428797558484        7.76946351663665        5.08315337124039     
   2.79204068200139        5.87559379953893        7.24829721521140     
  0.366240052241520        7.49780529806489        7.04604522871545     
   5.93094901970066        3.81775699611947        1.55117008183274     
   6.03069996199435        1.93906312588892        3.48296692342489     
   4.48058406305279        4.25368801259912        3.65646296508014     
   2.60720668460870        3.92682858126682        1.46535687314075     
   2.76059581864320        1.85915877111469        3.37902598870700     
  0.343193170428000        3.68684236624875        2.95485205960431     
   6.50270140711174        7.91681531993310        1.25367966566971     
   7.07164660105891        6.13581740464390        3.44903127643656     
   4.38929686347175        7.37467261241406        3.11682723843183     
   2.34278389962314        7.77970058752410        1.14402883657817     
   2.21280852938611        5.95051008090051        3.14088204560595     
  0.531461624625475       0.502004028130511        3.51939115475556     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.684500073796     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.382016198048994       0.824166153187614       0.256813657774041     
 -0.335244331636332       1.791687343110102E-002   1.00425152653416     
 -0.502622500802859      -0.426475609676761       9.568727453087084E-002
 -5.682354620834647E-002  0.932848668501265       0.288501163063351     
 -3.685217709505739E-002 -0.662219422349579       0.457967242473024     
 -4.351336859664727E-003 -6.720862576931316E-002  -1.83351238823619     
 -0.341015531602257      -0.779280270370019       9.215787543008851E-002
  0.794975978479747       0.492330781099273      -0.142744409010879     
  -1.05169100810932       -2.74155707091713        1.37939761414916     
 -0.829205189792224      -0.958782911022953      -0.496098282273384     
  0.487953632265300      -0.877912383939655      -0.499862118089950     
 -0.182082489797094        1.91639595205349       0.952141080440677     
  -2.69638715743464      -3.437164258069295E-002  0.407247635069923     
  0.807024040485895      -0.303954767823413      -0.145289052619178     
  -1.01621614459674       0.901413693145306       0.395476811431624     
 -1.970686217159165E-002 -0.528222551059514        1.14855090812723     
  -1.61777902384697      -2.494425727101104E-002  -1.46403999510519     
  0.516582626595124       0.640033211810830      -0.466220770841304     
  0.342354327353794       0.104975179763167      -0.196905167942365     
  0.333832021906186       0.411375319185751      -0.497427927893948     
 -6.105005838493784E-002 -0.116235237622975      -0.100444671999025     
   1.13925582863203       0.349090887111949       0.725768672419451     
  0.527810778715304      -0.560298976867779       3.216829325240255E-002
 -0.366791197825957        1.42352463901386       9.876558773322962E-002
  0.489167000430703      -0.787683952043678       0.433563890022262     
  0.537490714839746       0.254731940707730       2.544190568663271E-002
  0.542321138464795      -0.597882539747920      -0.354905796917383     
 -8.911335842045237E-003 -0.206481405000187      -0.407496876881790     
  0.856027846246541        1.45087403649335      -0.754101397126669     
  0.284510595478126      -0.239199930386256      -1.329152524406198E-002
  0.453218066378046       0.527404804327669       0.857718430809025     
  0.626671758061215      -0.176419669942174      -0.196290519058768     
  0.170435889546972       0.199898212082719      -0.344775067084696     
   1.66356783786727      -0.235973691639841      -0.266845592930583     
 -5.610198869745294E-002 -0.151275336691728       0.169529425036302     
 -0.895854141791052      -0.613272308391355      -0.294715643387690     
  0.114831782561964       0.661865476658485      -7.193476050188531E-003
 -0.168834782417189       0.339234252525650       0.246448359312116     
  -1.00121991821714       0.223122971597142       1.014364520136008E-002
  0.168776122005610      -0.578499276128274      -0.566453503941316     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.40329907213503       -3.43036041503579       -19.4040759147341     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.731472403717800        35.1275191385627       -16.0075670094774     
**************************************************
     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
--------------------------------------------------
  3.583767351586726E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96954402111641       6.023258246185748E-002  0.198287916094312     
  3.908092083276798E-002   7.91945948967395      -0.229841160450502     
 -1.611180510462510E-002 -1.655147753638691E-002   7.93011617572138     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.25548730116175        1.83325763469288        5.30499218892204     
  0.544420498660834        2.06390505052577        5.32304305049300     
   4.57054381296363        6.08115885169221        5.22659591526290     
   4.47293026551867        1.97208327354862        1.29472519969964     
  0.629134432371163        6.06558197759325        5.07936925601452     
  0.476503542802815        1.92782919772612        1.48720746781703     
   4.43755826108130        5.87254835113964        1.32316172917619     
  0.400133307842797        5.92254672515844        1.22920870643682     
   6.59736649061143        4.09368576103326        7.25853320413379     
   2.44576270829757        3.94851451286470        7.35027298211876     
   6.33842585417742       0.206350673984612        7.47774643311004     
   2.40361697026636        7.75137911271654        7.06264369266794     
   6.53649904551927        3.95945889948298        3.43478938648696     
   2.42488817132799        3.97399680388527        3.35443567036698     
   6.52611466107759       6.838195652032351E-002   3.47902048520151     
   2.49924242703635        7.89422601679640        3.04475008958286     
   7.23340626282819        4.14129206540147        5.52261133465721     
   6.70412870740959        2.15856776849424        7.60152253052042     
   4.21904370142203        3.44971587056160        7.13396195337339     
   2.04902137480174        3.82104464740803        5.26768857310944     
   1.90093091482769        1.94323899642965        7.31061537836362     
  0.487581941782213        4.29196672954242        7.59085300710281     
   6.10513309388244       0.158362159778591        5.52197106953806     
   5.93541385183807        5.74122644834559        7.27943280466218     
   4.30142840713389       0.481675317325108        7.36503600332173     
   2.50827617367939        7.79792580681095        5.10324091560416     
   2.83668452361757        5.85518080819495        7.27100253100070     
  0.412222819057503        7.49010263612767        7.06319597310353     
   5.93943153032553        3.84909817019084        1.58072805838744     
   6.05697726841072        1.97445830597928        3.43625462896121     
   4.44684169838736        4.26642462231413        3.63437452347116     
   2.63929654764606        3.95461358214656        1.44204551159677     
   2.78952235367296        1.85378478167019        3.32741749635256     
  0.367932342261715        3.66792813034061        2.97288952879983     
   6.48835981383265        7.93560987310382        1.22682012070699     
   7.06187783686059        6.16497714316929        3.48393327561930     
   4.43814141656619        7.34285009353031        3.04476273989033     
   2.29445614746654        7.80527772898727        1.15804245940551     
   2.16325843117231        5.92064377105604        3.14353338660745     
  0.501369181778671       0.493014656234794        3.52775420055180     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.679496233170     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.443017050167597       0.781418112666989       0.182398468189486     
 -0.627585835729815      -0.361555097423834       0.841660952966960     
 -0.264793331352591      -0.378093864676946       0.117981674475717     
 -3.199267379681592E-002  0.961210004518855       0.432293829488090     
 -0.147908427690738      -0.531709902213119       0.465478866773815     
 -8.927296830408285E-003 -0.277379295817727       -1.86608117790398     
 -0.368110515595032       -1.10467825614968      -0.354603803203397     
  0.841016187608052       0.608332877061517      -0.114130765708734     
 -0.886364630691142       -2.55897855921219        1.60185884459153     
 -0.854881818064922      -0.695210187411978      -0.316377425545087     
  0.610824878789625      -0.857332222115255      -0.547332399772738     
 -0.317391994310463        1.38425193136861        1.32267366243259     
  -2.26494634136263       0.152586465924595       0.302140657817339     
  0.668493308274166      -0.327184718042250      -0.535840061896831     
 -0.974095157057408       0.766508924525187       0.490784524777807     
 -0.250469198515223      -0.802051739032018       0.649793419671916     
  -1.60999164151087      -0.210346226361745       -1.52686487134199     
  0.490203220652713       0.284353308991330      -0.544126004715595     
  0.331126039468508      -4.195168774534117E-002 -0.308124166259722     
  0.742346357066145       0.770280464667392      -0.597300403779234     
  0.303078376715010       4.063014871367013E-002  0.199461518748788     
  0.913713907432050       0.110354890435446       0.503785405437489     
  0.330346860205496      -0.324770925911017       0.138788419998690     
 -0.327507924832831        1.78857577761554      -9.205887305916338E-002
  0.236118552541232      -0.814885492858972       0.335762462096000     
  0.681725820332068       0.133041031422059      -0.286859261429785     
  0.320121011668951      -0.112799065127226      -0.641477406723744     
 -0.176436802394081      -0.212662328258924      -0.512014205905862     
  0.932782502239175        1.33637176457368      -0.953122623660535     
  0.129524391976614      -0.568961201856279       0.294272806178925     
  0.514748444698653       0.467364805636668        1.12476081073600     
  0.474806762211311      -0.386323280071012      -3.694655950321254E-002
  0.137650977347141       0.298197796909066      -0.113979704612322     
   1.27474754239344      -4.154326469095985E-002 -9.513365988108353E-002
  4.245166705568610E-002 -8.557676538214479E-002  7.163537953304878E-002
 -0.833326343738253      -0.809455771063246      -0.413512002232274     
 -1.895723319231162E-002   1.04213267850659       0.799753878610450     
 -3.217891156904263E-002  0.315342468937924       0.191803938691732     
 -0.665607339459943       0.654978067277744       0.239126468814192     
  0.230700383662780      -0.398659542547712      -0.472162351523660     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.33153006676900       0.993234299611170       -18.6466246441087     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.22108041067893        36.4302363795436       -16.4867466787416     
**************************************************
     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
--------------------------------------------------
  3.583767351586726E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91739796848773       4.368709875950436E-002 -5.145982780001189E-002
  3.904075381378111E-002   8.12200807882842       0.278591170649875     
 -1.580161058943989E-002 -1.623281817327117E-002   7.77744063581256     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.25607971728745        2.01861852801089        5.23473144881070     
   7.88396775233517        2.14726093332425        5.17841311599158     
   4.50652013923959        6.18033149610274        5.53473220053728     
   4.73985533317333        2.16236636741309        1.34253630410507     
  0.702971482610888        5.91792278090026        5.52479577020164     
  0.615766198620587        1.94626720397469        1.27277407110435     
   4.35879723889886        6.25377667015052        1.42586439184339     
  0.505266801799209        6.19141841170330        1.66724891834067     
   6.48980248607413        4.19537510119176        7.22044767741034     
   2.43683867699072        4.13637814430157        7.34822004315094     
   6.47795966270133        8.14083652252241        7.55784737295392     
   2.51498110866251       1.476641344617813E-002   7.17708568285027     
   6.46694860629227        4.21950328019340        3.35382493162464     
   2.39051492798093        4.20432061456504        3.43448490617831     
   6.46077626083613        8.05598331233607        3.68295911584616     
   2.50736669624331       2.458058915273178E-002   3.39423049509495     
   6.79503296854123        4.04206600630852        5.37857938154272     
   6.66364107271570        2.18756723991127        7.41492290093000     
   4.49158863506100        3.96035973405807        7.00565067249492     
   2.23941192035983        4.02549296387333        5.48586328076950     
   2.39715258378216        2.00601801380515        7.34570763606413     
  0.447208570126755        4.32447936049505        7.51922288462317     
   5.96551267537052       0.284101873948005        5.33588113230742     
   6.27039572867255        6.10460982207333        7.28418970040811     
   4.61345013931156       8.668075912058558E-002   7.63140173304157     
   3.10225490570810       8.731568522656584E-002   5.23617503924134     
   2.73934098387743        6.17897114462254        7.32907133435548     
  0.529514280936835        7.97342435264471        7.16365762332838     
   6.02451098894096        4.25374460227495        1.52619920351380     
   6.19194600438553        1.83174507552018        3.34634864690505     
   4.47471926174511        4.44956418621413        3.73643210256284     
   2.42481671316001        4.26651067679186        1.46264963279189     
   2.61800598273335        2.13159244587177        3.25706493305231     
  0.454896426624513        3.81134873663324        2.99583788647120     
   6.80616958291527       4.721996504691545E-002   1.46046893009958     
   6.91915798321207        6.36310971227589        3.79969765326783     
   4.59838512581230        7.84355556669518        3.24311874810456     
   2.14268585885546        8.06449135330765        1.60805391572549     
   2.02176710154848        6.19888221365852        3.62818532303652     
  0.263057553927651       0.322841028526409        3.85048142267396     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.499791387563     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.105428251386718        1.55552596150554      -0.263995285902670     
   2.46386523485221       -1.90923354756716       0.212931928806346     
  0.568881223239636      -0.374459724304937      -0.652607358438558     
 -0.806184697213312      -0.205529052783859       0.441540346276677     
  -1.17078726361176        1.40099304474374       0.669214303910976     
  0.778068836162850       0.422260480310397       0.908406700800112     
  0.356393150452365      -0.905233779693384       0.983536141662754     
  0.124890415897968      -0.383592193424277      -0.279299049490637     
 -0.990706130907695      -0.329149589460322        1.74716672397191     
  0.271119843088756       -1.01308114973073       0.301123429470792     
   1.11259738941362      -9.682629858808327E-002  -1.06017709022950     
 -0.611817686815625       0.961544403158250      -8.291467068552287E-002
 -0.699642704608642      -5.198606809415086E-002  0.487643839567409     
  0.638641010956629       -1.44131022447208      -0.158424347662889     
 -0.207790196865549        2.96124536782106      -0.156491935874254     
 -0.502450620114641       0.916235020126685       -1.12180516473864     
 -0.833908842640994        1.33043808485189       -1.40446455383151     
 -0.322106316715225       0.271662620862692       0.157463989866281     
  0.445820764560115      -0.164093701543315       0.238083313835174     
 -0.304964282904744       0.208627307689744      -0.706477911132301     
  0.179855407363421      -0.393489320670470       0.117592557974654     
 -2.630140718639142E-002  0.265618719442841       0.502175351850732     
  0.114400625847650      -0.528372648672668      -0.122995524079512     
 -0.289707719410793      -0.236068390058355       3.607332634392197E-002
 -0.587263689595841       0.689012282711272       0.293913921054641     
  -1.09369147917500      -0.747235720193257       0.845163475550562     
  5.090453991778283E-002  0.300106221970071      -0.256475917010779     
  -1.06660316007390      -0.183557121190083       0.165446444730890     
  7.630488520895820E-002  0.271854347762719      -0.787887539667138     
 -0.991328787713529        2.06716676929837      -0.403473189640280     
  2.563122222544370E-003  0.201351229763673      -4.353559174316150E-002
   1.44223923278910       0.548684959769362      -0.470839030793449     
  0.857921245196114      -0.530067442724060       0.152413558242574     
 -0.915566705950800       0.365082539605559       0.880960282343062     
  0.462820369673119      -0.410542210199415      -0.271589339111143     
 -0.224062353558649       -3.06298148181948      -0.361895439208283     
 -0.145882146503536      -0.622054687356115      -0.211930561559103     
  3.290792296721412E-002 -0.493926866258144       0.430055584891092     
  0.604923955304751      -0.352658199428122      -0.235893781594844     
   1.27463355901966      -0.325903248620687      -0.533297104586608     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.02799854962797       -10.9861398122370       -6.83834937789370     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.5886471138814       -24.6736606619807        10.1038116494663     
**************************************************
     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
--------------------------------------------------
  3.665057082967654E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86767260699122      -9.248527137452439E-002 -0.198101506294203     
  3.905174893331179E-002   8.11250161576053       0.250221881038825     
 -1.574594737345750E-002 -1.617563597284688E-002   7.75004359579088     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.23183044816631        2.13715692028759        5.13108960368098     
  0.107772149601302        1.89499568226985        5.13949893260321     
   4.47264770314899        6.05097166538777        5.32576984310162     
   4.58561135585360        2.06160056476234        1.28448742397343     
  0.591695156965442        5.94983456908249        5.58954980300284     
  0.759208796607969        1.89365456953650        1.26071794832134     
   4.35120101526461        6.20241086061157        1.34064330220901     
  0.555941170190739        6.11227065836618        1.57428147072583     
   6.31900274429770        4.06157572163837        7.22168817673049     
   2.46675892038338        3.93793720048298        7.37071081784840     
   6.34638611871167       8.690239853924621E-003   7.06234813723115     
   2.40693971907753       0.105128072125336        7.07203575127046     
   6.31212676079024        4.14030996240701        3.24506846858912     
   2.45102931031895        3.94272299899662        3.39541976885755     
   6.34653122923407      -2.360367816721749E-002   3.19885243269495     
   2.47304348922463       1.646397238575830E-002   3.15834888692256     
   6.78954892641857        4.23212631180840        5.23001340424580     
   6.46703465291542        2.12026382493079        7.00371606537242     
   4.29699280689979        3.82480397774071        6.80876930467643     
   1.92151798327171        3.98978889759086        5.31829783694589     
   2.37083806888413        2.08896543286040        7.32492948686584     
  0.548010743580022        4.20138558445499       0.161985258559367     
   6.02084064839637       4.473218170117568E-002   5.11904239587073     
   6.25401463590419        6.13337603807425        7.13220451636183     
   4.40268914469290       0.342296576193944        7.45979299490733     
   2.74987936631341      -5.297410493574548E-003   5.13922828177165     
   2.47125801596591        6.24649478002479        7.18811136908472     
  0.479715314722749       5.810444516709422E-002   6.96058819038591     
   5.95863606367848        4.29042970764703        1.35421528488281     
   5.83609982681920        2.37233848394301        3.38232098882837     
   4.24561333900891        4.32921633669944        3.89173670210817     
   3.09650308692786        4.29821885742899        1.51371289901708     
   2.99897688081795        1.85973410892773        3.05521992651001     
  0.450200429188671        3.52031655254190        3.19383038838247     
   6.82195426960242        8.01802986449207        1.39568840560412     
   6.93874757073460        5.85324636634535        3.22249982849234     
   4.52202395989585        7.52753602922073        3.32744544877067     
   2.15865678972721        8.04097753688471        1.52171181779053     
   2.21800619238941        6.11174014209877        3.42519424127804     
  0.599514840283064       0.229783895489575        3.45253535199884     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.359382114606     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.383825891438665      -0.756580983323937       0.824014572937434     
  0.643618975727853        1.59272976107299       0.449778377495745     
 -0.589427619138302       0.849399629815709       0.279995601558854     
  5.987330276186087E-002   1.05714981331202      -0.194466356864733     
  5.869891230570946E-002  0.455524454258548       -1.12357243545158     
  -1.81131020502390       0.489709693151245       0.696992646560388     
  0.407321497734195      -8.344196639483456E-002  0.369831190870755     
 -0.217830738412123       2.051055655767490E-002  0.652656969210081     
  0.776169197620411       0.500057198137570      -0.947280415543354     
 -0.332134101086936        2.06810424288523      -0.698086835043482     
  0.127775537993848       7.287363666850386E-002 -0.515307210518413     
  0.511993440745499      -0.579789975803922      -0.458905390835531     
   1.11038417084542       9.626618684453259E-002  0.795841456541190     
  -1.18047778480521        1.08397105885167       0.223440641951592     
  0.631126989352628       -1.14715160909466       -1.01224283306591     
  0.487670936842519       -1.93182164115557        1.49047741413200     
 -0.786937203725912      -0.731687276040795       0.561753829807052     
  0.310047824944345      -0.451867297167338       0.429415078102801     
 -0.161273880312131       0.594545061615149       0.389694973102418     
  0.409689153801827      -0.670605401649849       0.274612613955123     
 -0.158363487720983       -1.63254090012815      -3.454656579459564E-002
   1.01783818860713      -7.943071674498071E-002 -0.589291198014842     
  0.450872761461770       0.523448668144158       0.558020772174816     
 -0.269712842073709      -0.614142348917959       0.249871044949739     
 -0.369209772803773       -1.02106040983467      -0.232320501811710     
  0.125330968073967       0.889039864272506      -9.633816214272380E-002
  0.770652729948050      -0.561499838038087       0.458444487817529     
 -9.355709170733630E-002  0.108134543852397      -0.824012086632144     
 -0.279074730459693      -0.693350651623199      -0.130196354672815     
  0.501557052218294       -2.47282618808880      -0.221473203154849     
  0.765623895701391      -0.188227105637679      -0.373111685211382     
  -1.17237901660676       -1.18195159877500      -0.384411866137109     
 -0.782682813678064       7.541522160327530E-002 -0.243160762541646     
  0.885270702741509      -0.333975662139907      -0.903341299521682     
 -0.668291392449644       0.788576777190829       0.326003346503481     
 -0.280501864039958        1.49068498560398       0.434139493729806     
 -0.548307476003345       0.530411874941263       -1.01644518265588     
  0.746347113609181      -7.721313584106269E-002 -2.624794261127622E-002
 -0.418971437374118       0.866287830991742       0.112119678885259     
  -1.07385925662240        1.05198693197431       0.452084600709400     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.173632320541638        1.34121752809381        3.32165057947891     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.34962709416091       -7.89162171224930        15.9942885799710     
**************************************************
     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
--------------------------------------------------
  3.665057082967654E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85796139653778      -0.106132370261385      -0.211674118205675     
  3.906052274849982E-002   8.11052919506258       0.241124099369323     
 -1.574464354405842E-002 -1.617429656345717E-002   7.74940186020811     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.22888191795061        2.15134540087687        5.12180905806917     
  0.125992955727826        1.88243266519388        5.13440894741564     
   4.46172622595047        6.04208474843498        5.30317750231325     
   4.56193622436953        2.05853729773535        1.27597138737031     
  0.581038802987344        5.96027491440408        5.58624885180805     
  0.763959265116487        1.89173943900500        1.26970133808198     
   4.35197075767386        6.19461057853696        1.33366572449459     
  0.559148253789160        6.09934441465459        1.56361900579709     
   6.30284594150203        4.03534307940578        7.22004899999271     
   2.47524035768433        3.94583721182504        7.36607080148028     
   6.32947859353366       1.717306769955844E-002   7.05019695196211     
   2.39954162401238       8.171083422553521E-002   7.05878840023661     
   6.29745583263881        4.12151867754536        3.24461321955478     
   2.46167213869309        3.92233867839275        3.37767861705585     
   6.34903503390688      -2.231181081097134E-002   3.15040294864431     
   2.48092910092902       2.529308577249624E-003   3.15777096269860     
   6.74969007040503        4.19788139819425        5.24636655699064     
   6.45508634111589        2.07369110542248        6.98210659093218     
   4.26311573825549        3.85220334280907        6.78701634545672     
   1.88472367532372        3.94454751277880        5.33614735931957     
   2.36104833491588        2.09280146020454        7.32204489005805     
  0.559201177061970        4.23257398685323       0.153603473151016     
   6.00751811392405       5.380342037070492E-002   5.07570298283050     
   6.25243009341896        6.13706910356279        7.12286067567836     
   4.40011197378653       0.336525235063794        7.37397997791186     
   2.68948915046764       9.517298043836823E-003   5.11112313530281     
   2.47496666946430        6.21017122028662        7.18345651814896     
  0.518635962016447       8.257465861462017E-002   6.96147820213448     
   5.97447669524511        4.25523812323335        1.38331752658211     
   5.84736842133245        2.38809531324348        3.42625805877270     
   4.23784316823093        4.28396833711102        3.90043021128291     
   3.13727884946888        4.22371549387721        1.50216522786042     
   3.02137344310860        1.86060564855547        3.00325642551748     
  0.451795853859310        3.48187737942567        3.19633930351140     
   6.77910980576198      -7.807417589071762E-002   1.13317849504593     
   6.94840456430839        5.87071876466617        3.16017773449711     
   4.49413246222526        7.49782166336894        3.31652751106290     
   2.14166234291179        8.03756421591312        1.47737327266794     
   2.18875204643445        6.09855729897094        3.43469464914742     
  0.613821844111043       0.232323973502745        3.39232108407153     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.260541724565     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.354387334955173       -1.04291178231963        1.01169570726997     
  0.608024006384769        1.63163978795228       0.468497008027144     
 -0.474593968231584       0.925279393767001       0.431575237276166     
  0.303878649088757       0.877316140823052      -0.391091449398542     
  1.170192295168833E-003  0.107413923406768       -1.12379895441386     
  -1.78028666020878       0.502827341869206       0.554210688375707     
  0.441490535204369      -0.226181297852178       0.169421509864281     
 -0.313283164148750       0.239339131220343       0.665418227669488     
  0.840164164126459       0.470983397989560      -0.869655882190108     
 -0.715650492779603        1.89700026881475      -0.816490816711841     
  0.238998905215048      -2.229382657469806E-002 -0.777559460439158     
  0.682719082699517      -0.191131579717893      -0.489889098410161     
   1.50879861259275       0.806411552035812       0.945332801880906     
  -1.55463978901010        1.00639193804799       0.439467029008439     
  0.497010953937951       -1.18638604189948      -0.762965161105935     
  0.219643808726854       -1.75329180578864        1.15314542924416     
 -0.581702819351727      -0.275690776472068       0.213695986211347     
  0.304021367822506      -0.478657000800498       0.474455336526309     
  0.144272128909583       0.532390960194426       0.434035594528943     
  0.511615939667780      -0.464253694997775       0.174729313181173     
  2.630375747264598E-002  -1.40776799247557       5.305305848644976E-002
   1.04437872311092      -0.294528071091303      -0.574360314319913     
  0.613024010637341       0.319343668391541       0.811566197492851     
 -0.285399511699509      -0.216612219237443       0.294017426100605     
 -0.816835269258639      -0.948541667351934       0.203952480474722     
  0.253787827046225       0.740192498256650       9.206117660323392E-002
  0.802705082509719      -0.598753875443998       0.326136407507008     
 -0.396895540690595      -0.115054705274529      -0.948637780708322     
 -0.497408665187664      -0.633794411348281      -0.668767282388571     
  0.308193540902397       -3.00710059534709      -0.512135757575389     
  0.729558410686385       0.216419930650381      -0.409182810275481     
  -1.14889874124143      -0.740120720198067      -0.511147201708170     
 -0.926353165145280      -0.125532667483553       9.359341072588909E-002
  0.956868083646518      -0.155451466592462      -0.896288642572668     
 -0.830993666847101       0.763407995702558       3.778516987257862E-002
 -0.583734788705009       0.892091856694833       0.885202274161114     
 -0.643267380043824       0.543887242826809       -1.13839475932184     
   1.14079405737699      -0.270447647343749       0.339604410293813     
 -0.208008623130612       0.576961818206025       5.241535222725714E-002
 -0.783184300330788        1.09296897571242       0.553651463869365     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.38895452147294        2.27523072236057        7.83318877577237     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.63735591598573       -6.78727489852137        14.2107035396373     
**************************************************
     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
--------------------------------------------------
  3.665057082967654E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84925006888533      -0.119541066719665      -0.225851721994771     
  3.906538942624455E-002   8.10785548063890       0.232267489762661     
 -1.574614629383143E-002 -1.617584032151624E-002   7.75014150298321     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.22734580090466        2.16353753144518        5.11374808822677     
  0.144400172768397        1.87189728856097        5.13071489277777     
   4.45111144577986        6.03373510947499        5.28378027140326     
   4.53882516822604        2.05787695745921        1.26689279923376     
  0.571830824646870        5.97070216513102        5.58263263797018     
  0.765207127025397        1.89054544577184        1.27995594939885     
   4.35509920938150        6.18486249869920        1.32653363779143     
  0.562997318258506        6.08603001278356        1.55473470817122     
   6.29236504094109        4.00801218840755        7.21423538188938     
   2.48140768100831        3.96223316996309        7.35816784593182     
   6.31554698811942       2.879943477958663E-002   7.03573717306465     
   2.39640876117838       5.584871721610191E-002   7.04490716432811     
   6.28986640500714        4.10705196088997        3.24637748430667     
   2.46757539092085        3.90764852436446        3.36112049242568     
   6.35565598530061      -2.712134928703649E-002   3.09819099670550     
   2.49135654836475      -2.036542013082827E-002   3.16403743587625     
   6.70549852507036        4.15706224248083        5.26403110552286     
   6.44769586788321        2.02443034968412        6.97207182893219     
   4.24329477424720        3.88608096879187        6.77283786381027     
   1.85913820930130        3.89926506576239        5.35789042262233     
   2.35482395242657        2.08288365569169        7.32337301202234     
  0.578117115250869        4.25923108470490       0.133631391901394     
   6.00533554078710       6.405122462523143E-002   5.03861649785012     
   6.24673911626659        6.13572425174946        7.12656722775026     
   4.39020897874605       0.320484136543683        7.29221832210337     
   2.63293282275417       3.376221314073667E-002   5.08594778560085     
   2.49212423705685        6.15956491493599        7.18399252761727     
  0.543303369679989       0.106313378991420        6.95359305266132     
   5.98648646260384        4.21240466997020        1.40019729650269     
   5.86352829860991        2.36129724255822        3.46516726239441     
   4.23911763862929        4.24023928966555        3.90921410275759     
   3.16551859781715        4.14257663219491        1.48821123667518     
   3.02904439932443        1.86795768602319        2.95284242142511     
  0.468373033324198        3.43880408001027        3.18761826366076     
   6.76164817594490      -4.805965794000264E-002   1.13147723991134     
   6.95063273579100        5.90135608733861        3.11251538259880     
   4.46494897691139        7.47584800433110        3.29039813645119     
   2.14134353883234        8.03132798155782        1.43825760892754     
   2.15502473573488        6.09333606147642        3.44670306110360     
  0.610367884578760       0.251092845178562        3.34526755165300     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.359881957847     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.300427732869812       -1.30374500458135        1.16391502078761     
  0.602438719638043        1.60532148676766       0.481662281605040     
 -0.323050518648546       0.962059624349618       0.590281036296337     
  0.504362293843812       0.609339111326510      -0.579772690801274     
 -4.356120241043104E-002 -0.191140428209543       -1.04494695997058     
  -1.60611540085888       0.442833223013175       0.386615120788641     
  0.463629499332763      -0.408530041652947      -0.102271486668676     
 -0.390901665094754       0.486141905636679       0.625091434968941     
  0.831234234000795       0.414956538445375      -0.705236835758864     
  -1.01064899272015        1.34617382701236      -0.881170306427767     
  0.276759803718064      -0.147822243202846      -0.853449783182994     
  0.843299934413162       0.190266509931914      -0.477250871313939     
   1.58367358807971       0.748742869975019        1.03858158387504     
  -1.73755211583302       0.835545210339929       0.587601360595992     
  0.326618999170894       -1.12240576511228      -0.330157382273052     
 -0.199973261675148       -1.28887828214268       0.707786086490716     
 -0.292871443542511       0.174171356009509      -0.177870910519268     
  0.279062730938570      -0.373307509219861       0.471825469071169     
  0.446629283805169       0.411508424245942       0.385674745195733     
  0.570960392915986      -0.174409218471439       1.576439442985647E-002
  0.218491011508836      -0.824010118755562       0.103650077116129     
  0.858703206076931      -0.409024768332268      -0.509540289635684     
  0.663870643166487       1.730473418841192E-002  0.744146866101460     
 -0.257688238887206       0.128470742745076       0.269395078898533     
 -0.980043273201102      -0.900411606830061       0.524343179894092     
  0.378625655321843       0.504926591787596       0.280727918484378     
  0.711829861881866      -0.525271449839898       0.141888378436931     
 -0.722238637104886      -0.432715297030484      -0.939333714693326     
 -0.576946183129500      -0.529607457061547      -0.941233283349829     
  0.330296565184808       -2.65697919992087      -0.828355497558807     
  0.596413320680753       0.628356242951914      -0.536504570056408     
  -1.14858593603027      -0.115192278295551      -0.548155460510579     
  -1.02033623121687      -0.401376855847717       0.529551374875063     
  0.944150276193650       0.178722154365081      -0.814218078212411     
 -0.901922965919550       0.620236646648962      -0.267999157879654     
 -0.847065197933650       0.241644520915574        1.20355545115187     
 -0.492290396036056       0.529631984153241       -1.04045122327316     
   1.30385472116435      -0.523705021213896       0.640267229717907     
 -1.512614845007625E-002  0.239481416342274       5.524753594773489E-002
 -0.469689590120120        1.01186789503826       0.610435556454571     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.89511095098106       -1.95568779246797        13.0375140963735     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.41783651339440       -6.08004242482440        13.1469774657521     
**************************************************
     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
--------------------------------------------------
  3.665057082967654E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83978497189255      -0.133237135631868      -0.238177113768568     
  3.907191842886113E-002   8.10566014137065       0.223742454485959     
 -1.574679626956810E-002 -1.617650803434035E-002   7.75046141642903     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.22700095815272        2.17241452867699        5.10873152303654     
  0.163889920880595        1.86324515411860        5.12667594552185     
   4.44004120318336        6.02748126139038        5.26683024041379     
   4.51676222202398        2.05787770999122        1.25839889786355     
  0.563143430780917        5.98149572154576        5.57737457099227     
  0.763226078003547        1.89015299268441        1.29038743060345     
   4.35831686202771        6.17384163554899        1.32012374354121     
  0.566956612932180        6.07429661497528        1.54802185700654     
   6.28474581881884        3.98215723645215        7.20891732254913     
   2.48411719027817        3.98593459447577        7.34447464588473     
   6.30414833424285       4.105109549424897E-002   7.01691913331213     
   2.39554704986664       2.988704815161537E-002   7.02990200628902     
   6.28797374382088        4.09552335805974        3.25311274287896     
   2.46573870442221        3.89733462907200        3.34784676061394     
   6.36415139685613      -3.645589866775765E-002   3.04499945417156     
   2.53987834456051        8.05500282833165        3.39848748928360     
   6.65599829027126        4.11595738217887        5.28135390551676     
   6.44361356355828        1.97353347323617        6.97099354939348     
   4.23670725257734        3.92700170643106        6.76718201005319     
   1.84436365008864        3.85486567314009        5.37974502311489     
   2.35191284454378        2.06738103791222        7.32422205516901     
  0.601273043004238        4.27853595681226       0.101962083462683     
   6.01471061398993       7.510489329254931E-002   5.00266688713651     
   6.23915157096196        6.13272393128505        7.13721888579800     
   4.36673181223215       0.292487553236974        7.21831379000057     
   2.58022725238682       6.489157541835677E-002   5.06555394649163     
   2.51781413489712        6.09997534619839        7.18425494563373     
  0.548005940337107       0.122545109234743        6.93177973253515     
   5.98838161578284        4.16357344107276        1.40539596873334     
   5.88112300948368        2.29927977173565        3.49023198678753     
   4.24271906477166        4.20541287027873        3.90940141795674     
   3.17563267898883        4.06066459345602        1.46779732486179     
   3.01868537098684        1.87379617570518        2.90888105882542     
  0.502461763662536        3.39628033782152        3.16790702627098     
   6.72671792102958      -9.443961030073288E-003   1.13457265845497     
   6.94170242129153        5.93126352497592        3.08457907221536     
   4.43175129793415        7.46297047824435        3.25248907327023     
   2.15847782216091        8.01246351592618        1.40565089545245     
   2.12190494519779        6.08905852836225        3.46092872516750     
  0.591793002759706       0.289039535706535        3.31036719767572     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.576413964780     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.282142587795185       -1.50652260756354        1.20584784950460     
  0.565676444720455        1.48825125808468       0.475989298539585     
 -0.108738342430113       0.964776221079530       0.721635565465650     
  0.692060509660759       0.222488511681459      -0.691739463798570     
 -0.131723951271433      -0.370015549664043      -0.913585101333187     
  -1.33555833975053       0.302710126267930       0.193353578360597     
  0.510060202270490      -0.557354582409799      -0.408532211923392     
 -0.477313567487241       0.665908536216161       0.555776859751201     
  0.774187871198609       0.356380552261118      -0.506176443307108     
  -1.12694291162929       0.526546252779700      -0.889317115622807     
  0.195782025899071      -0.379715136988567      -0.809290019154897     
  0.869919584739410       0.481574886940596      -0.447292241055019     
   1.36880713403075       0.164427013681790       0.992216930463701     
  -1.71455261410525       0.593078271501125       0.641617452328912     
  0.132637086716085      -0.939059778326595       0.263764736821666     
 -0.666791259717427      -0.642047017274736       0.176902046691042     
  1.360204254517801E-002  0.518383948759442      -0.583763168045639     
  0.212318605203416      -5.541535991812128E-002  0.401385547997933     
  0.606900625596407       0.219557245064907       0.262609707926588     
  0.618515794791271       0.151858497357059      -4.578948638885617E-002
  0.367018785585753       9.776804547314835E-002  0.148345745690847     
  0.562888016191292      -0.397944717550158      -0.360158383422336     
  0.596893746398847      -0.365541593943363       0.493534893606595     
 -0.206158323654944       0.338619648636182       0.204790301592345     
 -0.838661575852543      -0.839299381320198       0.695960192622817     
  0.477981349840542       0.239792976119198       0.501776287806226     
  0.523590208796776      -0.541086542600540      -4.619656790497350E-002
 -0.823618912840740      -0.744544108683127      -0.766615522630901     
 -0.506054353452792      -0.374403420160168      -0.931779124723587     
  0.405835115651957       -1.76220712187137       -1.11396054381518     
  0.417408717933430       0.943062945882747      -0.673456245453108     
  -1.22033870163320       0.616341566127886      -0.629447535412325     
  -1.00660975659132      -0.593118142815896       0.958591221955602     
  0.837084398747938       0.589181241154032      -0.658315498633768     
 -0.881221091780125       0.374065207901182      -0.465082668132395     
 -0.944754989527255      -0.241421595186045        1.30696379735231     
 -8.541347190529835E-002  0.491235223369879      -0.777505631494848     
   1.20003519963038      -0.709182525977925       0.796220300411893     
  8.510291879237566E-002 -0.119335317983092       9.266758886645150E-002
 -0.245364269718558       0.800181304195610       0.619720509372695     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.82894764397506       -6.32042302908734        17.6850370897254     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.99244962232020       -5.92632480076021        11.9085648080325     
**************************************************
     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
--------------------------------------------------
  3.665057082967654E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80244958091426      -0.186677243366779      -0.285973710602677     
  3.913752853814594E-002   8.10084833145827       0.179680590766510     
 -1.576503702891594E-002 -1.619524656280726E-002   7.75943938877025     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.23771206184322        2.19076129224623        5.11396873573096     
  0.258536945094998        1.85126460281921        5.11799358554511     
   4.39013162879943        6.03416715199249        5.21486680543874     
   4.44143142267172        2.05251859556837        1.20880216455292     
  0.513896412202652        6.02706461079239        5.53082754654332     
  0.727247463306243        1.89391335969941        1.32794749423194     
   4.38930590869416        6.12447390085636        1.27628302349979     
  0.569559024460901        6.03558355475523        1.52531009692227     
   6.30156156924109        3.91091036375037        7.15965884155649     
   2.44430799020061        4.08154193661981        7.23398236975007     
   6.26809674261273       4.043112083637011E-002   6.89442006565455     
   2.41914247722780      -5.933643296737052E-002   6.96488379874030     
   6.32939316994678        4.01559514527343        3.31763024103038     
   2.41507521051342        3.88973511367080        3.32049925390146     
   6.39685606839751      -9.220800293165807E-002   2.88024318096204     
   2.52182075912815        7.90845949218763        3.38752868811745     
   6.48921041872770        4.03964578010630        5.25042027817601     
   6.42819325523529        1.89392632533418        7.01837274409885     
   4.34825172368172        4.08813904488034        6.79243874090104     
   1.88980126087736        3.72271325115752        5.41748811579044     
   2.40176660503158        2.02551502850268        7.32593929868098     
  0.646589441062694        4.33238830017009        7.68594735166394     
   6.15541364363347      -3.477255694847011E-003   4.90103094355756     
   6.18514035370011        6.16632418864050        7.21520156357834     
   4.27135429256036       4.382982721508056E-002   7.06970213318867     
   2.41911401267031       0.193908213331598        5.09589311257989     
   2.66171939918683        5.92105655689134        7.12133576264452     
  0.392296357754589       2.310263306480085E-002   6.79630356430023     
   5.95997035412427        3.93119238724082        1.30604188195030     
   6.00697424221944        1.92540793082820        3.36916969474266     
   4.24308224407920        4.19852929698575        3.84189759343634     
   2.98483451951035        3.93738040444630        1.32763397333099     
   2.83235456093174        1.80152961152969        2.94158945576592     
  0.751228807240595        3.36361946181860        3.00317589195113     
   6.43424144130700       0.176910749107383        1.08067658558675     
   6.72735887403377        5.96501726097918        3.14505253944046     
   4.36868890284927        7.46800564565572        3.04447133892019     
   2.35603837021625        7.76884858370526        1.36928760900404     
   1.97463594753658        6.00215170122462        3.58159955312168     
  0.466426957887615       0.497804240689739        3.26147018999611     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.743884999538     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.270799577589919       -1.14589764887612       0.411194318218952     
  0.355632668277862       0.787736070156338       0.673250070436162     
  0.818805911195169       0.747630970226394       0.726822055679983     
  0.272786777549621      -0.631721686747025      -8.665979860669684E-003
 -0.616218449554801      -7.911004156674324E-002 -0.303023955439272     
 -0.216271282933761      -0.264485546681250       -1.06985821927814     
  0.594758080039224      -0.942019001972860       -1.18787288880700     
 -0.593576217233848       0.409101016317842       0.435004353916590     
  0.342483652353486       0.362664134046980       3.949407705270316E-002
  0.502303321228922       -2.11080602966890      -0.305606772734189     
 -0.408996521832871       -1.27245071437074      -0.160539599792268     
 -0.758668630008406       0.774893054759126       0.606132378545630     
 -0.276343536358783      -0.861309106811502       -1.17303607125422     
  0.950226036737103       0.389570366778330       0.482388235310435     
  -1.25154875340041       7.052721294208912E-002   2.09977160869359     
 -0.795496259357443        1.36166003866331      -0.487460845207065     
  0.964399848144732       0.388485267099322      -0.699947257941566     
 -5.983981404196071E-002  0.490403076156113      -0.588221681590682     
 -0.711790095998972      -0.910457183745287      -0.320986059250404     
  0.510040014287861       0.717032589624929      -0.548993550357173     
  0.229101234983345       0.771720920804486       0.268624811988729     
 -0.891737953935484       8.502617389269884E-002  0.203673745227664     
 -0.340562479772172       -1.04338502801905       0.364612474060530     
  0.345705574983703       3.679024525134068E-002 -1.721550385461780E-002
  0.859288263561158       0.131418867383293       0.177481690195084     
  0.578828688459452      -0.405071521361310       9.261719866563968E-002
 -0.542593595048717       0.672833236761349      -0.564258026561295     
   1.08598484526695      -0.740293157725827       0.659265679404690     
  0.362115180619264       0.398015457183341       0.549812906824867     
 -0.377084481412323        1.28939364803542      -0.525186901513885     
 -0.129431475273256       0.201865219375007      -0.839769153474645     
 -0.583926016588687        1.45616942364262       0.196509987514263     
  0.595792356727128       0.262406707040063       0.520101035984096     
  -2.13458819850163        1.33445234684495       0.284382180657682     
  0.146646667238093      -0.546011079091163      -0.410351386177911     
  0.348390696666488      -0.605018301696641      -5.427169296850705E-002
   1.22467552201401       0.208300897142679       0.876959873204136     
 -0.812183083437438      -0.341774321696523      -0.175638537459117     
  5.939638258806579E-002 -0.449228187678420      -2.260865019064567E-002
  8.848969433515116E-002 -0.994269093896226      -0.205397792360643     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.5969320850728       -1.05279715976216        25.4025562371068     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.79190708905382       -5.84043296580625        18.0703762385148     
**************************************************
     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
--------------------------------------------------
  3.762683825779141E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81939408622141      -0.259858205427487      -0.249193879798266     
  3.920890762515613E-002   8.02705839984564      -3.361558807979864E-002
 -1.602235016124062E-002 -1.645958147159384E-002   7.88608708722960     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38490449238258        2.03878151649147        5.19853322929838     
  0.593472892677654        1.98425349236388        5.25113857941284     
   4.41922436013533        6.17442822057403        5.17986106997612     
   4.43804999401489        1.94360265752404        1.16852612526104     
  0.281793755759717        6.12303824188033        5.31740693818004     
  0.492922808200660        1.91783570036589        1.30041437105399     
   4.59873855715374        5.84168350079995        1.16522060572202     
  0.467824372587012        5.88419727446225        1.48365796327497     
   6.36415618563894        3.73395890297192        6.92468612547678     
   2.40349338624234        3.97269217500739        7.11773481217731     
   6.42597817555103      -0.205512488340762        7.21599897093353     
   2.44834787954189        7.91223982890549        7.22936259410496     
   6.29645315849035        3.81071578703100        3.01295196365869     
   2.44783908763752        4.10573259615243        3.14851450850244     
   6.22469562770762        7.78492592096147        3.13660872897731     
   2.39005461585943      -5.452193545994041E-002   3.23580379952366     
   6.83884207097945        3.87091627485378        4.85136882613570     
   6.58933974161148        1.80201329185037        6.72699093801830     
   4.30597998190953        3.65697200247940        7.02248218474235     
   2.39987598181845        3.30703106718629        5.11182920524385     
   2.36621060733068        1.80874789448763        7.69295706131124     
  0.497542027132455        4.10719383671407        7.40208518670963     
   6.48226751013697        7.52523810810693        5.11143666259316     
   6.23575246073499        5.82231988339893        7.03673302039428     
   4.44434363891278      -5.017037661780141E-002   6.96412388336660     
   2.36676770540099       0.462712177932085        5.16802386935593     
   2.48999093154776        6.00828613113806        6.63988595877324     
  0.367246824144217       3.238992865693795E-002   7.48710918578925     
   5.98805601501242        3.75454103868057        1.11872521055820     
   6.04277360673909        1.85959392490072        3.46712716900828     
   4.52197764820564        4.15347514685730        3.48081350912416     
   2.70628010183891        4.56812387933130        1.27634300710787     
   2.61070636256604        2.16626349342648        2.42542622369505     
  0.539252685358231        3.73518560560491        2.98019856264363     
   6.17856362061523       6.527197957042410E-004   1.21437016965639     
   6.57502731806893        5.75508846865517        2.74131783799097     
   4.29899272657515        7.61975430429676        3.26167380807042     
   2.65260999688248        7.58135980329690        1.21870393251401     
   2.25840733529041        5.93781360510801        3.68922978250011     
  0.491327476694572       0.327484102555951        3.25458597157315     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.900507272941     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.076256285118047E-002 -0.690418770553043      -0.267403068477132     
  -1.76572577138653       6.842313227808383E-002 -0.415816284362477     
 -0.945951692896909      -0.776959753176986       0.337318044632020     
 -0.619226629006302      -0.759118795176184      -0.495167846314450     
   1.23799539483276      -0.647848127779049       0.278264796549562     
  0.555774144872743       0.351469765965070       0.161256580852158     
 -0.702469860023212       0.700508691230692      -0.362712965488651     
   1.39797159534552       4.584090868700862E-002  -1.19366436866326     
  0.227671762154323       0.512268232873036       0.185778873974192     
  0.211230311091214      -1.540669900643942E-002  0.390534449434369     
  -2.83307561083938       0.451553017486594       -1.63544956241634     
  0.370538018864604       0.479165771505756      -0.292224177175046     
   1.19816766659523       -1.03235153918825        1.52152600052995     
  0.758753639949176       -1.50762505326134       0.311875575002407     
   1.24270767504779        1.39729764942060      -7.315187658764336E-002
  0.198951939887324       0.190147570585015      -0.272382912514344     
 -0.414355190918127       0.864407007966013       0.796481421903505     
 -0.612563277203040      -1.198574147128808E-003  0.644526269765362     
  0.607233664620734       0.266022102035270      -0.558690499407916     
  8.473983197342718E-003   1.31095366208333      -0.294719950131812     
 -0.246090338019244       1.554326504697078E-002 -0.964219993417266     
  0.349284088326647       0.372409452987825       0.408051551187494     
 -3.560183457700471E-003  0.218530152733628      -0.719902509045085     
  0.186366780164562      -0.738262791416749       0.726955366482644     
  0.500604343641825       0.212769397062238       0.150198087471580     
  0.464146800229002      -0.705139461986149      -7.411625431491102E-002
 -0.192714064942597       0.481965631250765       0.243651484276039     
   1.59950521029107       -1.01486374254745       2.103734968840897E-004
  0.795147300292337      -0.255204033308555       0.307035710529796     
 -3.348676772108194E-002 -3.515289424119767E-002  -1.14794318785236     
  -1.14366771624043       0.343534488072346      -0.104016905405250     
 -0.631805213456667       1.967032119436776E-002  7.722705408451683E-002
  2.192346100168484E-002  0.325901993521900        1.81809259207620     
 -0.790876758717210       0.723506616044482      -0.622187576157531     
  1.951995096377219E-002  0.255211467825934      -9.001339280245423E-002
  0.108845172782146       0.244961214848356       0.707926667843366     
  0.253246500916265       0.122852356995269       0.170372429023929     
 -0.591159773054212      -0.566168591330528       0.781553310189172     
  -1.00049798476168      -0.786855849812847      -9.416965889765669E-002
  0.193675827257493      -0.444869395734688      -0.316106831082650     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.2678122476802       -13.7520037886801       -4.83342172868026     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   25.3167300994821       0.819509108619976        15.7841219179374     
**************************************************
     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
--------------------------------------------------
  3.762683825779141E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83168259082517      -0.252688011692197      -0.240682688985638     
  3.919688313318237E-002   8.01887772926497      -4.739983377429317E-002
 -1.603530909038356E-002 -1.647289403484977E-002   7.89246538022324     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.39933794361374        2.02426641954110        5.19266858327271     
  0.598693202017088        1.99120878511561        5.25930133830536     
   4.42261039865506        6.18185873232374        5.17734414788200     
   4.44446425460334        1.93646355476372        1.16961835903859     
  0.277953866558169        6.11720603720296        5.30008156110676     
  0.479074043268086        1.91795803994991        1.30008054026376     
   4.61231526757177        5.83077307607672        1.17005826877497     
  0.470469244754528        5.87466004416443        1.47582290710446     
   6.37664497099182        3.69574217935775        6.89421790728505     
   2.41085670172114        3.97159502618856        7.13563634097063     
   6.43288259118335      -0.191677556187652        7.25507376910934     
   2.44097713039362        7.92069398633341        7.23733867602923     
   6.30448823101742        3.81193931982057        3.01280763479030     
   2.47667200953885        4.10057205489257        3.13246766669927     
   6.23985307736214        7.80153185595143        3.13917371183985     
   2.39616712636241      -2.223491073052515E-002   3.22620309039423     
   6.83396781478831        3.92329671005893        4.86348939437673     
   6.58094908689690        1.81242369179785        6.78469731907273     
   4.28859662572416        3.66956549871696        7.03662655326827     
   2.44250271470078        3.34702414779491        5.10185399933201     
   2.35839824202198        1.83649726363895        7.70504695478528     
  0.448643443082153        4.06738618547031        7.41306987249864     
   6.49017507161711        7.51880754069332        5.10070544121971     
   6.26117622332976        5.85210199382372        7.00431914173423     
   4.50505355471853      -3.135294115559790E-002   6.98574262736756     
   2.34437653011117       0.488805766951005        5.17686363122308     
   2.50846127015560        6.02828772311683        6.67741400350265     
  0.387157633263243      -2.200246299827669E-002   7.51324156551914     
   6.04381304412169        3.70943659609221        1.12771605993178     
   6.03352258816276        1.84472514562083        3.47220856036621     
   4.47415200081258        4.17966212890197        3.49329782943521     
   2.75940843334431        4.58968949430821        1.23540341232428     
   2.57133434297748        2.18976649099009        2.37631934113944     
  0.535594317778810        3.71620831487466        2.95191655715281     
   6.15760937258411      -1.312149366984639E-002   1.23938657813049     
   6.56420802934258        5.76915171223349        2.72603137437012     
   4.35465630526235        7.64089514007434        3.25894481544978     
   2.68774430948617        7.58777281616128        1.21193316986451     
   2.23670402921682        5.90743762456026        3.68961857748157     
  0.513751108748987       0.347896460066280        3.25422258543364     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.831318317250     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.262050441625603      -0.482860704445902      -1.061156028441485E-002
  -1.40361809970294       0.351339099554613      -0.417274940808686     
 -0.904292583860295      -0.872167130015167       0.473443656267617     
 -0.667154356357612      -0.702769685155696      -0.609371470137736     
   1.33350796982913      -0.445173913289100       0.493950504312943     
  0.409877242886738       0.437104818008486       4.142670467033036E-002
 -0.431014461008745       0.842942992320189      -0.604510266244493     
   1.31248533753944      -1.975879511771193E-002  -1.23252857829406     
 -8.500958690838006E-002   1.26053262554258       0.674414856508160     
 -3.944664452309826E-002  2.803855442434975E-002  0.269687249472580     
  -2.33501339087197       0.189308226999096       -1.82723982746759     
  0.509533811354727       0.405307059565724      -0.281327995905808     
  0.910563660289267      -0.831592421081562        1.44660482438070     
  0.353513911734501       -1.46823205752730       0.330687610668704     
   1.45197117628767        1.20871971234589      -0.134182833997075     
  0.542154321389484      -5.466575950289211E-002 -0.198282691984323     
 -0.503090885561329       0.359892901433921       0.567214976270471     
 -0.421424852841770      -0.472361654857701       0.248439958821002     
   1.17703360024741       9.353436643945946E-002 -0.600038287477701     
 -0.491818701812648       0.805500247103001      -0.222902271199661     
 -0.246814100850582      -0.234844032662799       -1.14251768994318     
   1.05045291199363       0.483820057368640       0.337086126852708     
  7.899698021023036E-002  0.462603858748901       -1.02437341289021     
  5.461231458059062E-002  -1.09184361470017       0.899944978316968     
 -7.982905437720662E-002  0.346628673338617       2.116547331434282E-002
  0.711220513678558      -0.777243763669370      -9.657360035756446E-002
 -0.250734582344359       0.445179190727969       1.375884271034415E-002
   1.03269878910000      -0.744613445757465       2.680699018972065E-002
  0.499186507435139      -8.832271452873386E-002  0.159155587749932     
  0.121123704953424       0.195447693580705      -0.994316750903714     
 -0.393233030333404       0.106972103313362      -0.364281621233095     
  -1.15122657856752      -0.258371676226526       0.423629503896751     
  0.429904399251747       0.306687540219008        2.06322849306428     
 -0.581999274243800       0.910136496902242      -0.333968646800074     
  0.186933437483089       0.380033927064822       0.196425025320271     
  0.294368155790999       0.144815901806282       0.747241095825551     
 -0.555376456501839       7.833592838394030E-002  0.315734938249926     
 -0.554972935583452      -0.469978547197636       0.902980844070752     
 -0.844140140127323      -0.343295105101166      -0.254522992796312     
 -0.253247489690607      -0.479110887637332      -0.293931410150102     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.4731624947205       -12.5634267410426       -5.76432065773733     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.5656511396390        1.43802859684626        15.4970314790876     
**************************************************
     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
--------------------------------------------------
  3.762683825779141E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84464570663205      -0.243425108654776      -0.232962594805356     
  3.918641130252399E-002   8.01086667636233      -6.154300472028612E-002
 -1.604635199903877E-002 -1.648423829164936E-002   7.89790062152415     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.41478581270055        2.00970204375468        5.18547589663355     
  0.602028789669326        2.00048126091904        5.26626454628294     
   4.42564999936492        6.18972377074152        5.17524276113956     
   4.45026398378082        1.92993886053925        1.17076145078329     
  0.276172501253240        6.11085731373103        5.28251314811855     
  0.464805759877787        1.91918499163078        1.29972279468110     
   4.62420861044954        5.82224132096067        1.17221469646013     
  0.475529945788308        5.86566690632994        1.46549333325907     
   6.39027560060722        3.66657617355221        6.86672141416936     
   2.41757683208378        3.97351181738295        7.15541277051159     
   6.43207318419427      -0.173764976791988        7.28405164139534     
   2.40019983982822      -7.982864276259904E-002   7.30517631824946     
   6.31791190831291        3.81256154892728        3.01914262146272     
   2.50784039889089        4.08947030455478        3.11986332035135     
   6.22540342285389      -0.185239062686066        3.19972932424794     
   2.40544442722332       1.033515773892011E-002   3.21509035215834     
   6.82033561740894        3.98160221788492        4.88136091281702     
   6.56854108120094        1.81315400444268        6.84670569615886     
   4.29292687315743        3.68835406499114        7.03705811550258     
   2.48034382220669        3.39610472770085        5.09164570371212     
   2.34709518355721        1.86658484829877        7.70186641104784     
  0.415760726596941        4.03288571206429        7.43088474552204     
   6.49722341501871        7.52038103310397        5.07396124699947     
   6.28842982648437        5.86978093140636        6.98110823449430     
   4.56191745423935      -4.432250672246293E-003   7.00753622360894     
   2.32976198400185       0.502937193065411        5.18571394774819     
   2.52597002480887        6.04926393689391        6.71313288921996     
  0.462793980355810        7.92029200439639        7.47649058032898     
   6.10903517216802        3.66581288902814        1.14010080492952     
   6.02637204615816        1.83441109502339        3.46362184716087     
   4.42214654864744        4.21038378849735        3.50083978262537     
   2.79697374219777        4.60941132398283        1.19745020704435     
   2.53506251040780        2.20880164892353        2.35597068429884     
  0.526616453011234        3.70889201703373        2.91807602469519     
   6.14170134524894      -1.927730869892599E-002   1.26605717783700     
   6.55069308272442        5.78437784715469        2.71997921112741     
   4.40867227669493        7.66604259310463        3.25694649750332     
   2.71905953521442        7.58910922258343        1.21097659571161     
   2.20399940838136        5.88463293782496        3.68580971805664     
  0.528497578893334       0.359828808496243        3.24763541420303     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.678359794278     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.567565808283360      -0.262648891117458       0.210061953729613     
 -0.960362288300292       0.468568271249509      -0.426933029945086     
 -0.850206707334722      -0.979951154017576       0.516425782151893     
 -0.666925009651437      -0.593229081188860      -0.677605719489802     
   1.43275722669238      -0.190456064579565       0.660635915780439     
  0.247324588708631       0.489870662587591      -7.694887289361987E-002
 -0.120234103394607       0.977830646960778      -0.732528237652290     
   1.15608100845078      -3.998997550400507E-002  -1.18353448802321     
 -0.326434045325573        1.86874959788995        1.16839188790900     
 -8.941811484604850E-002  6.233682740014847E-002  7.345611176729752E-002
  -1.25594365389713      -0.137369414462592       -1.83706569132125     
  0.530390511366446       0.273628695024178      -0.260594659522250     
  0.721356574454783      -0.558586108042211        1.17559670299920     
 -0.259337784865377       -1.22360335745473       0.397349315091068     
   1.52630316693966       0.862270014164779      -0.266736432510363     
  0.724681932215435      -0.277155085400766      -0.119372386953829     
 -0.561256347025931      -0.174340709414829       0.323961904520967     
 -0.195540757716827      -0.828490633319785      -0.128612306341348     
   1.49121413233151      -8.969227150524671E-002 -0.586250309793587     
 -0.899934114055338       0.278193713529394      -0.175089743720711     
 -0.188181324913429      -0.463425478009190       -1.15743152905544     
   1.40540011172643       0.530966863237595       0.188424967050319     
  0.126302088134067       0.631882452459245       -1.21985255595690     
 -0.123008225860826       -1.12218528768397       0.962788551202862     
 -0.695818105624617       0.396885521202613      -0.109653489410395     
  0.852765397441873      -0.688769301239846      -5.905009611530209E-002
 -0.197547127775716       0.424102354392826      -0.200600002122530     
  8.309621795350991E-002 -0.407325916037476       4.400956374471157E-002
  0.100477420577966       2.246591110874407E-002  5.340606374317479E-002
  0.254008629229627       0.423843287263923      -0.759557818085105     
  0.337321134443595      -8.519468560989557E-002 -0.572623364236886     
  -1.52362987706751      -0.566295272879461       0.806812971127977     
  0.901653819544469       0.242796289682325        2.08182133717876     
 -0.320079860133732       0.983854427112011       1.183145731060739E-002
  0.274156118343957       0.482099312593965       0.491383650872663     
  0.477607921334124       9.123791065441213E-002  0.730076974657455     
  -1.04766741598356       1.290986527861516E-002  0.441707564517135     
 -0.442779842926728      -0.308059664687154       0.838841735541162     
 -0.639994421029572      -7.676091904619432E-002 -0.405791018714250     
 -0.717758452415102      -0.448285472928869      -0.212947989284839     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.4565308647918       -12.0054646268225       -5.84578775300823     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.2313467832945        2.43728825096361        15.2519114425069     
**************************************************
     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
--------------------------------------------------
  3.762683825779141E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85917830834399      -0.231953917610915      -0.223582339377247     
  3.918333988714718E-002   8.00480817704069      -7.463723464296028E-002
 -1.605721419571839E-002 -1.649539690504298E-002   7.90324691767586     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.43047102943519        1.99597186787687        5.17897909964688     
  0.605339053746992        2.01063168758822        5.27361971610428     
   4.42975213991914        6.19741060929567        5.17495893028027     
   4.45752492510484        1.92476122640834        1.17267993132192     
  0.277205739265852        6.10612502088983        5.26619685645388     
  0.450662187269783        1.92163798536327        1.29915092747817     
   4.63635897352580        5.81691396702905        1.17420801039279     
  0.481726512540513        5.85752211275079        1.45585015621114     
   6.40185593289786        3.64869081356236        6.84774464150086     
   2.42369795387020        3.97863783623561        7.17647686259483     
   6.42748964643865      -0.151966842693318        7.30729711944060     
   2.40355643131951      -5.817492112037396E-002   7.32357835081368     
   6.33591297486409        3.81296354810578        3.03507847450934     
   2.53808767997339        4.07740785818166        3.10980455369904     
   6.25693698338838      -0.148773551150082        3.21542356284716     
   2.41837727452796       4.405529683356013E-002   3.20560703873463     
   6.79736756017642        4.03716523614760        4.90342396635770     
   6.55792244779493        1.79982644357606        6.90881323467831     
   4.32360130836936        3.70648344882248        7.03025354381100     
   2.50450988229341        3.44884862054974        5.08077172985265     
   2.33458873411564        1.89722761169245        7.68656627261725     
  0.405445303331026        4.00828255080259        7.44707719955645     
   6.50563597070856        7.53415927455960        5.03245854728621     
   6.31635906517601        5.87499112073963        6.97958846382009     
   4.59985505148180       3.041516212921234E-002   7.03041046642831     
   2.33148428741927       0.510970502391039        5.19211710480883     
   2.54252440723120        6.07488879623944        6.74539605026922     
  0.507077793096309        7.84114871745710        7.48864485278453     
   6.17475237732029        3.62252842304065        1.15362028700503     
   6.02608194338555        1.82849587112602        3.44540412032257     
   4.37380005508125        4.24545755954387        3.49916799574275     
   2.81134857953105        4.62616554582575        1.17244769815907     
   2.51081959875650        2.22635068271525        2.36680776316540     
  0.514361665801032        3.71639417494529        2.88452354553364     
   6.13212114159622      -1.735797237961125E-002   1.29446782705267     
   6.54984418484429        5.80164264340257        2.73122280409374     
   4.44980451423102        7.69196879768700        3.26051737560580     
   2.74450494006051        7.59144307922363        1.22290597739699     
   2.16345089501254        5.86759644450289        3.67616862147840     
  0.532670502671207       0.359084918332368        3.24148668268165     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.584942267626     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.814093188669795      -5.878889406350429E-002  0.384516706408555     
 -0.532134286453686       0.472484176735225      -0.432589307388238     
 -0.789634190138831       -1.04869584841803       0.513433037734936     
 -0.603420425392157      -0.480087276984391      -0.716005337406914     
   1.48746122353833       1.902243944014586E-002  0.768249558828710     
  0.138882623737378       0.532790875116855      -0.137058201481505     
  0.140121162632234        1.05051305627404      -0.730581868141145     
   1.01243522430663      -2.232511432266302E-002  -1.10209916116169     
 -0.364505475389167        2.16581727132820        1.59605772152497     
 -1.608216528976251E-003  8.723642785840394E-002 -0.167355085450820     
 -0.135842747015030      -0.518708174362064       -1.74061062566378     
  0.531096109828709       7.633225030192695E-002 -0.217379104164043     
  0.646571246836009      -0.277188880963484       0.712338588516003     
  -1.06793618273344      -0.860311625236912       0.482070099827779     
   1.38661911087398       0.416409270615420      -0.549973988252281     
  0.735246646942918      -0.456306175770086      -2.704909580216960E-002
 -0.569155427266662      -0.611062661361370       0.113102798594918     
  5.911936127699741E-002 -0.920728934083826      -0.419437262347158     
   1.46793785112143      -0.239229467068538      -0.550251955074260     
  -1.11801630474670      -0.176755871012548      -0.204232002062057     
 -0.130900044636226      -0.672839812407124       -1.02138063650350     
   1.32564741003745       0.496378486835875      -2.140897510930032E-002
  0.165724837633068       0.635281600722707       -1.04955150631437     
 -0.320921677218271      -0.787831254942726       0.908883091197694     
  -1.22189131574831       0.350135051732858      -0.248900833810276     
  0.846452274308027      -0.494137130018977      -9.173188759668789E-002
 -4.942289482453126E-002  0.378286566470888      -0.387081992181940     
 -0.817996316758203      -1.101631845346774E-002  2.382911099343025E-002
 -0.306579600889595       0.139430145924608       5.884843050518145E-002
  0.319745791808641       0.666166608859684      -0.453495267260000     
   1.06423457775317      -0.188142225979113      -0.682014245631175     
  -1.61680928594891      -0.780538608718299        1.18926391740073     
   1.25694271946753       0.124985099658788        1.89364961382103     
 -3.681960029002649E-002  0.901762456425428       0.343387620945096     
  0.301508206262665       0.513428221799415       0.708454915508042     
  0.514861356449197       3.910369198818238E-002  0.647793465988248     
  -1.23568993833498      -3.793033116067394E-002  0.542607619855374     
 -0.309665211611981      -0.124482259924059       0.693952399233916     
 -0.396058849771694       5.245336581944367E-002 -0.502770916699998     
 -0.972007870883819      -0.335674972956163      -0.120196633146610     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.34455028552679       -14.3084853540942       -7.13062874135903     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.3618450986670        3.16003025197931        15.1884288526724     
**************************************************
     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
--------------------------------------------------
  3.762683825779141E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01791601845992      -0.181218317419143      -7.528134848128511E-002
  3.822483575742865E-002   7.92500131252933       0.207006439668410     
 -1.614649970581422E-002 -1.658711891286832E-002   7.94719261232528     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.13224462150136        1.98245146483262        5.29440692964013     
  0.327212060353008        2.11347072699083        5.02925182799219     
   4.69207984244110        6.21943414504770        5.39514089832520     
   4.29374055021480        1.95323932857741        1.31395808047140     
  0.573916530526587        6.11922171007347        5.85342007302751     
  0.347027555746738        2.09005425954474        1.09037029878790     
   4.64258591245258        6.03160564188964        1.49954261881254     
  0.670414354749069        5.82714521412869        1.70311887922310     
   6.36590684668205        4.05970120436360        7.27088069272871     
   2.54435952390490        4.01126765044844        7.42934509535198     
   6.47347464425656       0.111243420590666        7.29399425007453     
   2.32431574876529       4.011054941038689E-002   7.24926947411161     
   6.34545710748195        4.04514444274536        3.38997305427930     
   2.67153262779662        4.02085182831797        3.46731791290663     
   6.47513647344292       5.343699635628649E-002   3.28425216566256     
   2.29029720959773       9.627638068690488E-003   3.27879009414285     
   6.90342100964113        4.48282244956511        5.35391131560611     
   6.91684549649761        2.14738280218742        7.05755910806375     
   4.30397665415121        3.61181482942190        6.99904609157753     
   2.33260307253882        3.25214044665930        5.23248952349712     
   2.33782606429630        2.13659285888555        7.76252749482770     
  0.543694489430151        4.61492150417348        7.67284276142550     
   6.58528864631263      -0.142404548960504        5.38254288758103     
   6.24897401124667        5.87342362381161        7.62799860500817     
   4.45958114393609       0.276208925176159        7.30422460275084     
   2.08034783371328       0.433208322472404        5.18923472125838     
   2.63864908951185        5.91323292068019        6.87415416204638     
  0.390473813934753        7.78604412725397        7.67584395844458     
   6.23524294767520        3.68659802233245        1.48800801032447     
   5.87202218503899        2.25860195639136        3.91712782371734     
   4.45443451503429        4.41126943657663        3.67018516589891     
   2.82365205944063        4.34296244554529        1.53278331427792     
   2.94496140957988        1.91952174312347        3.03099476794453     
  0.463910946397120        3.80500103874450        3.09011607852918     
   6.26162332242323       0.417412859319967        1.35126526088050     
   6.55368366428327        5.84408420140647        3.10751518766593     
   4.57127156565798        7.63738429068131        3.57857429957930     
   2.36505705447721        7.58002032878595        1.60539336201232     
   2.07117578540390        6.02847191399777        3.78016039327105     
  0.379921627680374       0.571231662828438        3.28960613315579     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.855711970638     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.940140366014173       -1.10180635942627       0.505080424610105     
 -0.799129836192669       0.872600036364864       0.730544339349530     
 -0.218429766765853       -1.07605672427707       0.639989561621091     
   1.28550154122331       0.437466001191194      -0.611005368825351     
 -0.431242733709307       0.611693923273799       -1.43428600597640     
 -0.173666454900589       0.525352276517727        1.02981694117132     
 -0.129146760875322       2.213257526797806E-002  0.279598191119975     
 -0.685679022163274       0.313825876629349       0.268302525315589     
  0.819734490000418       -1.38199030100810       0.190391009525120     
 -0.763041579573427       0.853601292101240      -0.705721014809264     
 -0.540190722868101      -0.339234324347535      -4.798432516346650E-002
  0.729213560966641       0.235615149864506       0.516619254406575     
  0.953985420873464       -1.29238415760823       0.507441897356434     
  -2.42214690942028      -0.245170877498649      -0.714591969780070     
 -0.254106608810526       9.762194694419278E-002 -0.111058384422928     
  0.631395214738484       0.164841215008998       0.313694208356727     
  -1.48689562022540      -0.843748095226535      -0.203825127348533     
 -0.176045734074666       0.558770061269755       0.143427741904119     
   1.49091144081100       0.885655236045114       0.674478709683211     
 -0.931680513924160        2.25756714779746      -0.491135459773611     
 -0.856852592445207      -0.291407123452965       0.101669661469993     
  0.651305192692589       -1.60122997498158       0.391233795383378     
 -0.202164755768859      -0.346881121023964       -1.00955745389273     
 -0.999607751363402       0.144411194241853       0.227211692948233     
  0.199299863353833      -0.359557298761181      -0.487399280047858     
  0.882080007416854      -0.654242304869718       0.301816976313303     
   1.47561104846374      -0.243128012529207       0.495478336408520     
 -0.360354691507403       0.501689522286268       0.511585160621333     
 -0.640242581107774       5.361422559376970E-002 -0.709669600567015     
   1.76942658394858      -0.389741013135565       -1.13506816105153     
  0.480821006950050       0.591704854084400       0.440221666533180     
  0.223241307783082       0.467975288831827       0.578312236605914     
  -1.11118238727908      -7.242218808981318E-002  0.411658322882869     
  3.721996622855057E-002 -0.546331685955070       8.302213397311842E-002
  0.500991555304569      -0.274431391425567      -0.189839624154559     
  0.617985985045922        1.31798528777785      -0.575928666570130     
  0.124954142983881      -2.714582252432234E-002 -0.112078121261621     
  0.813645528544075       0.142615780388111       3.526176568766987E-002
  0.115402439225613       0.102629997608667       0.349103179802835     
  -1.54711099599562      -0.134653592857177       -1.18762256482933     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.13928988229908        7.08367746286186       -12.6771376326093     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.2335879345061       -1.88455625199684        21.6932520377521     
**************************************************
     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
--------------------------------------------------
  3.646138399561973E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00932715344759      -0.175072253722814      -6.983646021632373E-002
  3.820072939351015E-002   7.91868172917202       0.203687829787113     
 -1.613431282071859E-002 -1.657459946184817E-002   7.94119431393025     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.10927451938542        1.98135977538639        5.30679348398367     
  0.325805727714743        2.12875401626232        5.02594649639664     
   4.66586057334561        6.22403602648184        5.37251792629636     
   4.29681060815029        1.95161186724528        1.31558789609791     
  0.579653612225870        6.10885059031015        5.82928084640277     
  0.348878128400817        2.08944904133959        1.08326798272446     
   4.61741018503901        6.02902464987798        1.49455497447673     
  0.665324056142186        5.81303745160650        1.71110698605222     
   6.37247184274322        4.05266938793352        7.29520178542400     
   2.54941772168154        3.99516997584691        7.43318401031473     
   6.47571011972527       0.136941211727446        7.29910961905612     
   2.32499420125536       5.882410154042410E-002   7.25537488265996     
   6.34131091551836        4.06421503128159        3.37881513563717     
   2.66351636995220        4.03752180428430        3.46399540845073     
   6.45638582588575       6.222153076930637E-002   3.29105156077016     
   2.29518977364638       3.911458029662325E-003   3.28968945892855     
   6.85584478442219        4.49432641807166        5.30730684080188     
   6.92668095337098        2.18426563276105        7.06903226135289     
   4.31799448844577        3.64003433191086        7.00056456910082     
   2.35985662512444        3.19985230587355        5.20842713733749     
   2.32659564006925        2.14152421397531        7.72797321734267     
  0.545191878375016        4.59203549082829        7.61413593688040     
   6.57865922672757      -0.154513982470269        5.31142405053578     
   6.23778040188518        5.86174712604159        7.64540709839000     
   4.46765492301373       0.280927210649724        7.27499782582477     
   2.12056045562277       0.381809620037517        5.21156945239590     
   2.65919950387810        5.88026520568865        6.85597382278651     
  0.366780453215296        7.77228025475519        7.66802578773603     
   6.21527154552930        3.68917945185401        1.45924993249908     
   5.88483219980249        2.27210113491707        3.90758787968801     
   4.43931415536519        4.39222440502336        3.62905724285209     
   2.84559120782802        4.33059215765952        1.52373492831079     
   2.94399842965716        1.91266265574669        3.01479623507358     
  0.471756008890694        3.84583042746032        3.07309402760457     
   6.21625445614595       0.467913889128404        1.36957613747541     
   6.59267795475954        5.87423433551613        3.11859115900880     
   4.57629919363439        7.68111101957562        3.56644331052368     
   2.41228774778217        7.56745175674626        1.66310569684631     
   2.04503487133710        5.94842747277343        3.81328413304197     
  0.386743835071999       0.582186603591743        3.29275444230775     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.920171983511     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.87503012058551       -1.36360062792515       0.240983817749992     
 -0.877860418606105       0.616889553426941       0.592860558431335     
 -1.578273999480127E-002  -1.09961163376948       0.804657397212994     
   1.20319001603351       0.559443839822657      -0.520828327089394     
 -0.639764224812548       0.594836673454920       -1.29164244246070     
 -0.155608659899605       0.555893162431281        1.22534960077021     
  9.304100446238249E-002  6.286727239114216E-002  0.169440962760672     
 -0.656787789232155       0.380215344773201      -3.985845370435755E-002
  0.630046198726963       -1.02056737786128      -2.097297416741696E-002
 -0.706522591320399        1.24010506221357      -0.885922883849344     
 -0.846661169435001      -0.629570757499292      -0.432252413207192     
  0.662531870598725      -2.047332527482771E-003  0.429643979619732     
  0.924018796601367       -1.38061021978179       0.636884224648361     
  -2.43959670594622      -0.589857610174009      -0.866405472598892     
 -1.670712633520999E-002  0.268015265643591      -0.113805354950219     
  0.540534891666978       0.153338752041771       0.666538551662946     
  -1.23313370257043      -0.764119816538940       0.137136415372598     
 -0.184867369634603       0.140191755237713      -2.959981858299323E-002
   1.41566461326387       0.649487765196205       0.593652381130336     
  -1.55010094807491        2.79515053854090      -0.502734015463632     
 -0.806987419571899      -0.544133132840903       0.220463732165679     
  0.577153956740318       -1.45247509860668       0.771882869720504     
 -0.121825711551096      -0.225168924850456      -0.535264814597195     
 -0.913023679875607       0.289676839020383       0.141595388206212     
  0.367277139504061      -0.328035658525716      -0.352403869178700     
  0.579978209737310      -0.386056520152901      -4.920219592572522E-002
   1.26226234867414      -0.123895694588989       0.630294077836766     
 -0.204942906391119       0.614626067307464       0.652143328318609     
 -0.416981998843796       0.128632742287942      -0.490286568138517     
   1.62545364000888      -0.350703350760107      -0.987361357445711     
  0.709859300893132       0.863793999018312       0.519547004706783     
 -4.825621941087385E-002  0.538216444216000       0.626300252647556     
  -1.23531156817510       0.210863245312704       0.561213341695559     
  9.203621863606298E-003 -0.884108745051881       9.582625344887923E-002
  0.867611130958252      -0.471122092885074      -5.869217931699047E-002
  0.280271830738341        1.10701281404193      -0.828654037879986     
  0.109255367510623      -0.360469277663947      -8.950682665755281E-003
  0.534263752984025      -8.175954086359746E-002 -0.599500533451613     
  0.458272769076842       0.400742873297603       9.941862678024244E-002
  -1.63416584498379      -0.105274623347367       -1.19003251204946     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.23899904693867        11.5407094095543       -10.2853880171081     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.1711343421099       -2.31034528340704        19.4024105008149     
**************************************************
     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
--------------------------------------------------
  3.646138399561973E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99999661090502      -0.169702257919936      -6.313304601209854E-002
  3.818008660669790E-002   7.91279200363336       0.199692739769867     
 -1.612672714833451E-002 -1.656680678528530E-002   7.93746069979549     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.08935320468856        1.97904504792900        5.32310078467625     
  0.322816293719724        2.14387319640974        5.02440342704028     
   4.64066264690373        6.22663411899314        5.35236709056312     
   4.30086427044244        1.95050552803202        1.31710009687509     
  0.583742019118929        6.09925721077849        5.80284394387555     
  0.350663168213197        2.09038924124209        1.07897711777267     
   4.59266084120259        6.02639012987396        1.49019587901018     
  0.659674780189706        5.80036836479609        1.72052953000717     
   6.38061630761682        4.03963857725057        7.32004990127264     
   2.55027825629553        3.98309145139934        7.43732819335977     
   6.47248830717293       0.158663640362572        7.30599245888613     
   2.32531069647090       7.608555407362472E-002   7.26528585238333     
   6.34136448936326        4.08055809669308        3.37249988384373     
   2.64411528577303        4.05259218206428        3.45643476627751     
   6.43771622657800       7.027987823832231E-002   3.30238267676815     
   2.30293933810752      -1.791100940813364E-004   3.30537579967473     
   6.79110632371526        4.49320159603410        5.26440200903791     
   6.93160089694445        2.21588304021807        7.08003507131976     
   4.35266307313506        3.67680788566002        7.01305403735374     
   2.36158853647544        3.18286836343032        5.18635152943107     
   2.30231114903655        2.13962858200980        7.69964839992276     
  0.558606955629401        4.54742614965002        7.56972515204672     
   6.60753260611856        7.74110887844543        5.43762230649691     
   6.21348996556845        5.85821938948935        7.67103413681301     
   4.47181658377391       0.282621106191577        7.24278276856089     
   2.17078103902476       0.325177376089981        5.23843299752636     
   2.69820709734290        5.85031558500748        6.85138448951828     
  0.351983431192180        7.76859102577329        7.67103291318174     
   6.18793500061063        3.68832809946067        1.42715123583379     
   5.92111921856385        2.28053151966365        3.88414274391281     
   4.43426767914660        4.38509940226940        3.59934487228297     
   2.86551157629925        4.32283133084685        1.51508778383227     
   2.92571224952163        1.90739084263887        3.00652597023893     
  0.476589247696000        3.87209029772319        3.05509407403152     
   6.18299092752051       0.511169590963044        1.39049617061314     
   6.63363762442002        5.91933046733913        3.11962167387590     
   4.57333666762713        7.72036972482584        3.55510505687579     
   2.46801185784939        7.55519565361696        1.70428366726492     
   2.02546541828662        5.87745920250915        3.84793492822468     
  0.379703140206255       0.590394327764837        3.27454607188884     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.129561338923     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.52008931271584       -1.25435627088639      -6.748897602090657E-002
  -1.01243920437901       0.339663343899526       0.386396642837873     
  0.138684583522956       -1.15604927931777       0.960200361590844     
   1.04915221910082       0.634360775836052      -0.353044173952657     
 -0.795828249564985       0.457116374520663      -0.914482608796916     
 -0.205753788134889       0.500586964385543        1.44800594252040     
  0.320844219627909       0.103538243058067       5.241994569054272E-002
 -0.656642537818243       0.575771276420170      -0.341318551078239     
  0.307992306308468      -0.449134976829523      -0.119471999951745     
 -0.415437843012927        1.48688008888333       -1.04964244744722     
  -1.04770707984342      -0.825398232087312      -0.543025441078455     
  0.592424816396917      -0.227296444868505       0.446767172230981     
  0.806927169176579       -1.25732567468884       0.551460034203986     
  -2.02292929879857       -1.01591492186818      -0.948026801335246     
  0.157617930015503       0.444888365594120      -0.374739281199985     
  0.417582583752197       0.266907798880506       0.796322545756950     
 -0.724704835927089      -0.506172968556849       0.507501095585961     
 -0.231253721685021      -0.418867298036706      -0.254799212151468     
  0.948878162138932       0.228432420557476       0.439218233467350     
  -1.71292739214779        2.95748949803798      -0.426239931869918     
 -0.555812062285375      -0.624422006220799       0.225623141455297     
  0.439020038484212       -1.09121048664049       0.887380080708943     
  2.479276435190564E-002 -0.123767937795853       7.952488128166407E-002
 -0.629232573852547       0.332420356311851      -6.038699725136057E-002
  0.365908725516890      -0.198481475073820      -0.233015566326338     
  0.262796424249864      -0.135494317226266      -0.401899475817350     
  0.768695151828422      -3.157352407079368E-002  0.670705032881155     
  4.991157526696332E-002  0.555829476881461       0.576003492575318     
 -0.151636262502684       0.201960056246146      -0.195128812478592     
   1.25689527258873      -0.399962409485997      -0.692401398043113     
  0.605165576252663       0.921191200864103       0.552533847942995     
 -0.328047956264655       0.530933027318839       0.706353091433272     
  -1.17513324280968       0.498818623211599       0.619598848745339     
 -4.929877659431790E-002  -1.09849328371385       0.119950120969833     
   1.07925891276377      -0.594581176232370      -0.122471273423523     
  3.898371628239919E-002  0.593837358723409      -0.939834486638893     
 -6.893017655091581E-002 -0.587279221682429       0.130685510104848     
  0.249401788170654      -0.283125612490524       -1.02558537390937     
  0.656936309918925       0.739742296824319      -9.746256712284374E-002
  -1.25382017339622      -8.419286073242058E-002 -0.972533856340899     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.39209577251239        13.2570174477533       -7.77598787951691     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.5855585341155       -2.88207125870522        17.1975767355313     
**************************************************
     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
--------------------------------------------------
  3.646138399561973E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99037444520039      -0.163124412954108      -5.626209373540293E-002
  3.817984700622366E-002   7.91093484191500       0.195331645277607     
 -1.612112136469604E-002 -1.656104802634763E-002   7.93470157286007     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.07338828490335        1.97778379915861        5.33961148069038     
  0.318126160160483        2.16092853207100        5.02453699933913     
   4.61532348357246        6.23172400897232        5.33606090033408     
   4.30477883902086        1.95146172501347        1.31740893006579     
  0.585414274639813        6.09431824588375        5.77450990475479     
  0.353964763661061        2.09436309397192        1.07684381890307     
   4.56828265462698        6.02916659914709        1.48536078748108     
  0.654712311868610        5.79286840422323        1.73036719821607     
   6.38763637439822        4.02745499548010        7.34318230144278     
   2.54735022633938        3.98093426181304        7.43846016987858     
   6.46392929924676       0.176578936035264        7.31247217372836     
   2.32761047661208       9.171502586343300E-002   7.27831690210864     
   6.34313522574237        4.09580720447937        3.36925389253075     
   2.61594860904410        4.06529113815034        3.44457763524948     
   6.41720769299926       7.890993420390806E-002   3.31132717117887     
   2.31438362358902      -2.143658737276780E-003   3.32669008747657     
   6.71881563617144        4.48297508970853        5.22856595026213     
   6.93444159850308        2.24012394773856        7.08467356710985     
   4.39827990050787        3.72028813686010        7.03617002120648     
   2.33596130529941        3.20388672593946        5.16993010683482     
   2.26977146620559        2.13264483278401        7.67430126597473     
  0.582279864659373        4.48750534881887        7.53516108513523     
   6.59946068367546        7.71715952979292        5.36579425992008     
   6.17965109709204        5.86649551888763        7.69691210856239     
   4.46773112183554       0.280956402331211        7.20960542041233     
   2.22575534979145       0.263589415180685        5.26374884045086     
   2.74812083584050        5.82909207212760        6.85863494951081     
  0.348717141028370        7.77554673318778        7.68362063371182     
   6.15319401262326        3.69270933187128        1.39230894098033     
   5.97532160762452        2.28356838916904        3.84936897452364     
   4.43823466497019        4.39513999678917        3.57905613170414     
   2.87707292890678        4.32321260946667        1.50644629234807     
   2.89077006250363        1.91273330490939        3.01132668496160     
  0.483338492811513        3.88077897956346        3.04083254840914     
   6.16688562265420       0.550309597921288        1.40944193086367     
   6.67443111511923        5.97696297618171        3.10650431882648     
   4.55856540068508        7.75626436220959        3.54655767964172     
   2.52920045845419        7.54554668052933        1.71785872743199     
   2.01762345824265        5.82129048187036        3.88436501001678     
  0.363538658435275       0.595069786470627        3.24070855971409     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.357680917587     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.55461780792744      -0.775831221568004      -0.316608746417879     
  -1.12209617323289       9.547053416729268E-002  0.185282288963352     
  0.230008875575779       -1.26885389644749        1.13093285961209     
  0.792792009826409       0.669398929327222      -0.133040328619548     
 -0.880025844684512       0.275491540745110      -0.398962527505144     
 -0.272665300494144       0.371773715255380        1.61306204753724     
  0.499630407981290       8.909120190472844E-002 -9.073882629996342E-002
 -0.603512978472514       0.835256037629878      -0.659151675361128     
 -3.192831487854688E-002  0.205468096511613      -0.192049342530051     
 -3.495785154232037E-002   1.50424041306692       -1.14649989836489     
  -1.06977951585213      -0.949805999826525      -0.483669111850181     
  0.498185406260497      -0.450757768600406       0.526117993426896     
  0.630428478691712       -1.03301286047716       0.295416418125756     
  -1.33160376506532       -1.48415525985439      -0.945258772245055     
  0.321637830721111       0.626444003871153      -0.848552727492564     
  0.292489841199509       0.361794067263034       0.458175713587213     
 -0.134626701002297      -0.175793995299541       0.860428102270351     
 -0.315618683444557      -0.893141065655644      -0.455452155116271     
  0.319489605816658      -0.317053758015902       0.198026046971591     
  -1.26971900273809        2.63852227585524      -0.228027534417464     
 -0.157923725546935      -0.498034806603443       0.159747452405171     
  0.203248706899254      -0.545548713695837       0.853631480521187     
  0.170067503975025      -5.443945890905433E-002  0.709175756756023     
 -0.211240241388072       0.233453216578736      -0.316322233464258     
  0.290626562103255       2.550414987359432E-002 -0.141078610547194     
 -7.941475369177175E-003  0.116852618898334      -0.760103131919315     
  0.158503971937359       3.437557079852455E-002  0.659765052344099     
  0.288084232099950       0.373348504241739       0.373955681128436     
  0.149107955806909       0.235852938708760       0.176860365704266     
  0.812150422330887      -0.589247308257045      -0.399685921201818     
  0.274085787377601       0.801013820043711       0.540270058528269     
 -0.566668339596435       0.452614660529324       0.770207418186594     
 -0.940647564621092       0.689784450424130       0.543865914921619     
 -0.154172380526926       -1.11780831931369       0.113180153755874     
   1.07123858755679      -0.639968957117723      -0.182546588211707     
 -0.141755495858408       7.999894967571210E-002 -0.861556090284255     
 -0.182234713550562      -0.659743053443535       0.256077813148786     
 -7.441968365934268E-002 -0.342145058002156      -0.921511108817015     
  0.687226143149065        1.18366373042448      -0.278146386865013     
 -0.719435525904800      -0.102080734942977      -0.636537251468220     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.87464024859729        11.3187530900379       -5.37325372639496     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.0699856107196       -3.82451344629724        15.2583977578017     
**************************************************
     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
--------------------------------------------------
  3.646138399561973E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97070193673838      -9.827543994650233E-002  4.829924468461663E-002
  3.837701795537792E-002   7.92202549658165       0.124548450652913     
 -1.610411629740389E-002 -1.654357891050381E-002   7.92633179936473     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.08858387415299        2.03422187709176        5.44557120032041     
  0.206060355006557        2.30454480400213        5.05254830858127     
   4.47615638514028        6.19062838442141        5.33546931036744     
   4.39858027470151        2.01711882567876        1.36082652767655     
  0.532002728229612        6.08131161312819        5.49129353630804     
  0.366626038100383        2.17235851653963        1.19028293280751     
   4.43577148733244        6.06376452845517        1.41214477567913     
  0.629794262403825        5.88762600644540        1.68267995670033     
   6.44004550108694        4.07086627526304        7.44528448909876     
   2.55960977450827        4.08209562904318        7.28715050353610     
   6.38877538729907       0.103369362618338        7.28788934144772     
   2.43281754054346       3.351770651280968E-003   7.45032293133258     
   6.36035234842704        4.12806085426213        3.37593076195068     
   2.35202775537885        4.00565639251405        3.33397428243681     
   6.44022187776258       0.207727830130659        3.23834959574674     
   2.43096736924727       9.585565592254297E-002   3.38286011881016     
   6.66753829635796        4.37517736596849        5.48351682762747     
   6.72072427959052        1.91737196893580        6.93686889072419     
   4.36127841451761        3.39549299164510        7.30271390508182     
   2.07584514467095        4.09270512005266        5.39520483899355     
   2.42368668558507        2.10719232140100        7.46981033220063     
  0.467616520184270        4.30716139023410        7.68093518078029     
   6.71319065459730        7.60570580364861        5.43377299970126     
   6.19189751677730        6.08206446724129        7.58626598392163     
   4.37273656885008       0.447801741640703        7.15163771025824     
   2.39186562151252       0.228729636152667        5.42653104753332     
   2.88053369326599        6.02199337890911        7.31616199864784     
  0.631925971606220        7.70009835149078        7.70612669073188     
   6.19059273912592        3.72518030836331        1.49697057441498     
   6.22349196993250        1.95340324837967        3.65786809635394     
   4.40074835498115        4.66279739897500        3.54903111284772     
   2.57269888723752        4.38164394163225        1.48150519314651     
   2.55688070851894        2.18045494902964        3.21529180954359     
  0.390738837451469        3.79886579891059        3.04080628372164     
   6.27163690261377       0.593219338323579        1.27206648183272     
   6.62642488255318        6.15378836166225        2.94450950738928     
   4.48370082340305      -1.170022750294003E-002   3.44123802497926     
   2.67112175081403        7.68537213666448        1.42419149230565     
   2.18860529615723        6.18506050104356        3.64209402623991     
  0.430646431095396       0.444650450102184        3.01162658047171     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.973198611558     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.515506776723955      -0.330043721878734      -0.211301896732560     
  0.215852406119204      -0.981898389322113       0.541897978220784     
  0.599118219318783       0.209811806406465       0.153845957144372     
 -0.420741884736619       0.202188580411580      -0.306423028721553     
 -0.213090269819391       0.750028756956280        1.07981612147436     
  8.130148082727150E-002 -0.597352322931470      -0.565589389633199     
  0.825652748975115      -0.279367241900313       0.693325431900123     
 -0.361931874627508        1.72485246727512       -1.70384332295641     
 -0.311604150389260      -0.190183149828595      -0.356595073863450     
  -1.00145362192000      -0.439205193690195        1.34244700988966     
  0.681266816065532      -0.804801550366562      -0.527098314951078     
 -3.537834920931194E-002  0.955667894284660       -2.12665691275595     
 -0.517500297017984       0.240927013964486       0.451003383703216     
   1.26444938896217        1.85830676313392       0.898006886154469     
  0.358983719658378       -2.32007920806624       0.130323010837615     
 -0.583437886460842        1.31228952004601      -0.458498693714124     
  5.634763186418002E-003 -0.353034090222805       -1.00226885553327     
  0.433687048208369       0.386758228230977       0.139919037039920     
   1.58413901345871        2.03835021678691      -0.217032920742950     
  7.223373423951344E-002 -0.854030124098702       -1.58380068166597     
  -1.88989731527929      -0.592734441616743       0.696808334131150     
  0.117166495816318      -5.369303948441478E-002 -5.983168508030184E-002
 -0.267431968079776       0.228700039608163      -1.622813154987454E-002
 -0.828814371540323       0.453870795679560       0.490802541200597     
 -3.346018749069340E-002 -0.709981499652312       0.340612224729873     
 -0.374472204240112       5.295922786084944E-002 -1.320749656158096E-002
  0.210044993615560      -0.397860264316941      -0.759876109217057     
 -9.257029172225677E-002 -0.174358374894173      -0.156551344373704     
 -0.136096909721582      -3.980025146984200E-002  -1.07853867144515     
 -0.391680912788699        2.02247618498693       0.669773220165769     
  0.191880667924826       -1.07479208347997       0.238181859031839     
  0.474068363804941      -0.377195993621308       0.422685342642203     
  0.758136661812483       -1.39785852154734       6.100142463023785E-002
 -0.397782119140723       0.402190465342699       0.642275022509411     
 -1.635628980293666E-002 -0.164311104795138      -2.852928533093646E-002
 -4.085878864502254E-003 -0.100201223989067       0.493412328068823     
 -0.193850396302560      -0.317966286651307       6.397228619244982E-002
  0.526188244727149       0.490740184662110        1.05546316718051     
 -0.560478470219040       -1.16763378816913       0.207448168152543     
 -0.265822669902962       0.370332968917820       0.353617756288252     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.3333653270220       -4.28452385939647       -19.1697342560820     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.17313832150159       -7.95530019329355        8.58059718625097     
**************************************************
     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
--------------------------------------------------
  3.646138399561973E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97015944966021      -9.648386530983434E-002  6.029627650564023E-002
  3.841616538834573E-002   7.92573344297226       0.114127212209748     
 -1.610651629827798E-002 -1.654604440462659E-002   7.92751306276753     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.09892522138827        2.04149968826877        5.45116287349376     
  0.194798902330764        2.31241745518400        5.06098300540115     
   4.46949535930307        6.17522851396345        5.34714016239912     
   4.40503151021548        2.02937621791894        1.36810546574859     
  0.521097003355406        6.08600077113810        5.46945264443679     
  0.367845163816186        2.17826999563414        1.20048205767491     
   4.42885636930210        6.06245623977643        1.40315017681828     
  0.626146148923520        5.91442445319984        1.65944778780878     
   6.43716334069978        4.08301117311002        7.43680106480579     
   2.54515275470272        4.07887078068251        7.28137956677806     
   6.39674095154104       6.074781761232908E-002   7.27007515800088     
   2.44879214835132      -8.522636171076462E-003   7.44591357439427     
   6.34578765524596        4.12559115636061        3.38303078106349     
   2.34603985724334        4.02231499717397        3.34071254477055     
   6.46723182665840       0.191093221346336        3.23022661107465     
   2.42812530281791       0.121837593887293        3.36067826439812     
   6.72463159031080        4.35086063406088        5.48597316873709     
   6.69238109763396        1.89068387633564        6.93639331608672     
   4.34599312925311        3.37327057503608        7.32877285158991     
   2.07363313822620        4.14948545100895        5.40438471314335     
   2.41992361983444        2.10819136076185        7.47613113540231     
  0.424633176001831        4.32855605019843        7.71146272323494     
   6.71233201146005        7.62650433329364        5.44627401121918     
   6.19453490162612        6.11085168625940        7.57591047968593     
   4.36839546853964       0.449454684182328        7.19411656266153     
   2.35700418015784       0.286882100102082        5.44526547344378     
   2.87064002784161        6.06789433709914        7.34110062924346     
  0.646564698229200        7.66678705772471        7.68265414360971     
   6.21257889955895        3.71549209010609        1.48817323544611     
   6.17731118029905        1.96385882862902        3.69908877469172     
   4.40049856312394        4.63476346371361        3.54058865160886     
   2.54668956047854        4.35947520839965        1.46322832557855     
   2.58654900456377        2.13458589131085        3.24008754547739     
  0.358839542307453        3.83600092730688        3.07598889628567     
   6.26581530333532       0.564295203744442        1.23265833754491     
   6.56480497658290        6.14539893530769        2.98003823260005     
   4.50106847489991       2.023350438667470E-003   3.44364073126621     
   2.65492188637598        7.76582057955661        1.45126671579575     
   2.18134828342152        6.21625815879213        3.55915755615038     
  0.468723398814468       0.424751999104793        3.03421564903163     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.066762014874     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.554164751892544      -0.519964811560957      -0.248291576796078     
  0.171826589278181       -1.08591112483087       0.611442377342012     
  0.612051641893883       0.482402424141491      -0.275452302587562     
 -0.427331723814602      -5.187069564985181E-002 -0.234742050819620     
 -0.107587417349967       0.887474537868491       0.967714655315119     
  7.966062523984786E-002 -0.460080092735641      -0.677810907100450     
  0.625740660873705      -4.302936138529441E-002  0.909427510937319     
 -0.492046806505143        1.46636338678209       -1.51207484544227     
 -0.259350773710087      -0.463898533628185      -6.200089625143480E-002
  -1.21729253519547      -0.123454193504875        1.48670681310551     
  0.587951486520658       6.815833759456352E-002 -0.306289264961768     
 -0.173442428713517        1.39130928104179       -1.62319824021507     
 -0.385726462870312       9.528057900064532E-002  0.280481993177528     
   1.14131141187351        1.21217424913759       0.693401439515635     
 -0.289732472619275       -1.64601852862907       0.347031656738915     
 -0.296986517746975        1.18755539532923      -0.165964848729626     
 -0.356977181249784      -0.194571383103533      -0.832499181927978     
  0.639634091383476       0.532669851360442       3.088849344776744E-002
   2.07984986011565        2.31274662755846      -0.401741445275703     
  0.189100630800178      -0.802779009397298       -1.31128342078015     
  -2.08253469464375       -1.17119898878031       0.665489352781682     
  0.124877686668929      -0.191166735665913      -0.199831870449910     
 -0.242417153863308      -7.729652952495895E-002  4.321589489499995E-002
  -1.00760235053966      -0.167595652006646       0.446563206732840     
 -0.127165294653008      -0.781725323490927       6.046130880474214E-002
 -0.180565338355347      -0.321824720108182      -0.207155189944196     
  0.326814091268724      -0.280312615600072      -0.800305456067432     
 -0.109562357257976      -0.119674814563742      -0.115222646187980     
 -0.207585627242366       8.464831912711983E-002 -0.955545823518231     
  2.651795663199172E-002   1.62424714655778       0.330792688304113     
  6.346772555135802E-002 -0.910707695662362       0.408520140957963     
  0.534756218013575      -0.220687937629118       0.160041838900905     
  0.492972941131330      -0.964234124625695       9.944099390698434E-002
 -8.207528998842974E-002  0.215492961170492       0.436545586137801     
  0.234222285807975      -0.161974192571519       0.310465717421678     
  0.436549491932449      -7.859434870289475E-002  0.265179262917122     
 -0.634184564590156      -0.631460990291367       0.238013553642240     
  0.677125362494334       0.213820329853830       0.237442623962879     
 -0.337296145241382      -0.774908448521298       0.663114818497662     
 -0.564894357955271       0.454195273248015       0.223054510315298     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.0406688437007       -8.72534840803416       -23.2213493530468     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.77344696665066       -8.67038372342904        6.45679616402211     
**************************************************
     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
--------------------------------------------------
  3.797607915638618E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95746054116189      -4.658837501178833E-002  0.232839157033387     
  3.865061009019492E-002   7.94396946594723       4.214096149604789E-002
 -1.600161471004528E-002 -1.643828017440564E-002   7.87588124526581     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.42929505738772        2.27932981243646        5.21889164467316     
  0.474413661142865        2.19680891539071        4.94537208910374     
   4.49479580111073        6.41833556699965        5.28536017261341     
   4.27512855570095        2.48430286154656        1.14828382240588     
  0.495760814319997        6.18772316276057        4.91807599147497     
  0.199786402268905        2.56813866301483        1.00587995323265     
   4.43567293330194        6.37933456014410        1.25055624474959     
  0.384972098992546        6.35910816507962        1.05631119218769     
   6.36754352359387        4.52732817640794        7.26158724558879     
   2.32090476258696        4.38772016096630        7.06702797282981     
   6.38472232187217       0.435747044918344        7.30038670024982     
   2.20703811129418       0.411782054358167        7.00659616140989     
   6.26335756338535        4.37682739876803        3.38502835016545     
   2.35965061541388        4.30821927355775        3.35347547501577     
   6.51107381474315       0.417960904229535        3.30013834274458     
   2.31370705609042       0.237002324521497        3.08002613497607     
   6.47295877173595        4.36394479843454        5.25132755297849     
   6.48853631231872        2.44106893997972        7.44394184685327     
   4.36015727601471        4.10451886461514        7.15166595453921     
   2.39683117599991        4.88892550161619        5.05506288364776     
   2.01808981422995        2.43439299863138        6.80660705199698     
  0.386115796325980        4.77283326920309        7.13822201929524     
   5.94194606177260       0.435440998883310        5.27116731817298     
   6.04187075379479        6.43109497863844        7.09133086822763     
   4.17677429276395       0.559530691228149        7.45767299122737     
   2.63110795009656       4.002594306631215E-002   5.09259701991171     
   2.49504921014294        6.25075594446712        7.76084442154630     
  0.258523179362157       0.277524033692958        6.67409946722478     
   6.29116724405968        4.63865752524335        1.39027840731930     
   6.42918607105143        2.48601801932689        3.29892001836177     
   4.50948857259489        4.44563353974088        3.29641991774283     
   2.40751936556001        3.89913280729629        1.52564874274867     
   2.45416858338415        2.60486022693996        3.82465172741514     
  0.364350466469483        4.19096080530562        3.19745013714542     
   6.53953019890403       0.309028720485735        1.24184939685127     
   6.56366610908409        6.47903469897587        3.40747480672317     
   4.10478733035842       0.345821805304336        2.76078776731561     
   1.92830608177351       0.687478924936648        1.15439077685826     
   2.00402719525584        6.15730250780660        2.91705238808999     
  0.522508664127650       0.355024468838943        3.54893320529022     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.024979323192     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.312684664434221       0.460524005962737       0.183535846217586     
 -0.878732156592861        1.13413905914659       0.595787560892452     
 -5.757867905982260E-002 -0.323349746724741      -0.435721864968375     
 -0.386269863454726      -0.643005665977319       0.486257382834274     
 -0.922740492235740       0.575644280518107      -6.532429899631353E-002
   1.13826069417469      -5.166761012204651E-002  0.733662961066502     
 -0.434199267631521       0.423766099295602       0.372531297871302     
  0.473517629889680       0.502636725984871       0.964695941744856     
 -0.406698319070418       -1.26315359481993      -0.633061620975195     
  0.471577908306374       3.422013521194611E-002  0.568848412989959     
  -1.42259806803813      -0.115358863348388       -1.49542559432422     
  0.625977220879139      -0.326655039256007        1.19509734049095     
   3.36664674996400       0.644181019631121      -0.623257565138189     
 -0.238708043306629        1.50560770742384       -2.57995478261504     
 -0.846424533218312       0.331923757791758      -0.378481286923056     
  0.127672937184865       0.518194986212402      -0.384216113998101     
 -0.479527769229070       4.394660835350186E-002   1.17835197074510     
  4.263128525041367E-003 -0.103699864909310      -0.250601372298584     
 -0.823637087621592       4.828575534286901E-002 -0.228252361486406     
  0.626555277601948       0.258907379728694        2.09113413651399     
  0.187556733145631        1.19509913793446       2.562619040427665E-002
  0.188649634391934      -0.473061603095680       4.927891388225579E-002
 -1.587761859757055E-002  0.876800766782417       0.182391321322248     
 -0.109662120080434      -9.472205561177408E-002  0.656109261018157     
  0.285538602302045       0.466972742507661      -0.333678011968239     
  0.378139026032348       0.127896529121517       0.233199508354480     
  0.335191917091230      -0.515380251557918      -0.969951119240811     
   1.21259903046388      -0.563317577324213      -8.136062089505203E-002
  0.274515228189140      -0.250359651223831      -0.443084420790829     
 -0.733948094374365       -2.00363781214662      -0.466832224142265     
  -2.80945686726064       0.353485483916053       0.306617678096710     
  0.214275209832425      -0.581474338509101       -1.29669705837769     
  0.889047334554817       -2.25547779883306       0.443539789414931     
  5.139310910959881E-002  3.614708527294690E-002 -9.222684713373022E-002
  0.505439586010511      -5.029478634330377E-002  0.848179192677437     
 -0.528729368879092       -1.24063092202509       0.158158835376115     
   1.16571344757749      -0.141252627479485       4.472891034003613E-002
 -0.756000379960578       0.280248322873408       0.388626938280096     
  0.563485218661198       0.590013555059864      -0.630118602537941     
 -0.911393033205461       0.534396145568767      -0.294675614939762     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.824048596916423        2.73291043512357        1.80666746311058     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.99923505114136      -0.450038056765648       -15.4542681978707     
**************************************************
     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
--------------------------------------------------
  3.797607915638618E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95168771936507      -5.853526539644838E-002  0.246306023004606     
  3.860807513600014E-002   7.93817902885309       4.921477898074030E-002
 -1.598219334569354E-002 -1.641832882421320E-002   7.86632218752586     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.42259990435908        2.28621836345013        5.21807081476773     
  0.481628127193697        2.19301146393835        4.94193636878179     
   4.47100242457232        6.40754943127524        5.30306074439869     
   4.28298099051110        2.46957778576563        1.14264750350554     
  0.497604276396235        6.18218089902905        4.90694317220486     
  0.206405760704705        2.57079230336503        1.01085178398629     
   4.41739846655736        6.35850722853424        1.26748130384013     
  0.396770715438539        6.36515579630196        1.04418722203324     
   6.38090178391025        4.51331700450522        7.27528606138814     
   2.33741092485139        4.38329403440645        7.08633968747662     
   6.39874917298373       0.412573743377152        7.29709151868902     
   2.20406825418376       0.410270716047435        7.00374474094874     
   6.23459484177875        4.36968333469220        3.40203855136635     
   2.34169731287523        4.31085345683812        3.34360695517636     
   6.49373593157846       0.424206198917257        3.30336737342734     
   2.31258261916440       0.230261882215808        3.08827095321665     
   6.43886935523621        4.34979177265373        5.29516861347563     
   6.40126176327719        2.40555458825820        7.45981484517396     
   4.35156310823158        4.12526740413820        7.14947135051013     
   2.38035987649831        4.90025485811517        5.13352827687460     
   2.01575395012366        2.46017752294536        6.82549421191872     
  0.397631091996429        4.75415767534021        7.13037402348271     
   5.91947676041806       0.451849698030732        5.22716511199021     
   5.97891824341938        6.40159070925557        7.09882037070136     
   4.17637934499135       0.546238043746559        7.43188653545456     
   2.61324368882230       8.897753572467461E-002   5.09668964510788     
   2.50730437648930        6.23833599212383        7.73230016839706     
  0.220058737152307       0.279129794109107        6.66221955916331     
   6.31919503507487        4.61906363079985        1.42966196068940     
   6.42216799984733        2.50118721274414        3.26405443415743     
   4.50711480907252        4.45080136448203        3.30653325095481     
   2.36946456445389        3.82731480115377        1.51625680397977     
   2.48916133874759        2.63282231270995        3.83872096996015     
  0.345156225156481        4.20719544290173        3.22524786111421     
   6.52212165114777       0.309418012399933        1.23823632211250     
   6.50458010968806        6.47909042392886        3.43367183677494     
   4.06742359731104       0.302816570721028        2.73320766738282     
   1.93984314113432       0.718459107407543        1.15007413651749     
   2.03810048478381        6.12998835629639        2.96845762731183     
  0.508392713569235       0.313145464806950        3.50997439898954     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.918114097032     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.183681168352539       0.495042397277275       0.437724528858577     
 -0.711211280833495        1.03149278236218       0.372013751287855     
 -5.679206944907970E-002 -0.282947292490697      -0.492137124632626     
 -0.334797254659173      -0.803229823975910       0.378772617635849     
  -1.11663133990697       0.422945883694749       2.467092702137655E-002
  0.917640876672144       1.581375114947538E-002  0.631157204329268     
 -0.117273479055767       0.418482706413913       0.335361818591958     
  0.303555343307432       0.406390452832897        1.12337439574808     
 -0.659528438226141       -1.26857906773549      -0.565929104027329     
  0.342623984128785      -1.184642951089534E-002  0.544795717065388     
  -2.28753083402509       1.010194939910282E-002  -1.54747966855481     
  0.696323197131049      -0.112335415897384        1.17061319212511     
   3.97684023710172       0.850641804182263      -0.403401102015833     
 -3.624898414023235E-002   1.57560834869762       -1.51815613661542     
 -0.854996528774689       0.165892031531320      -0.491193200212365     
 -0.222890247397698       0.576952617526244      -0.473787428845652     
 -0.369483412149449      -5.859862973861032E-002  0.674109561849110     
  0.348335723203231      -0.124614348205102      -0.238552052509183     
 -0.987665381707780      -0.103172933453390       8.244710589873687E-003
  0.681845773423334      -8.737277762714761E-002  0.528552534227324     
  6.199470704505925E-002  0.933245027893871      -0.139750943121762     
  0.188033676301061      -0.337493235970470       0.250606970950747     
  0.115955742089392       0.785026510419566       0.499343191641562     
  0.284395133265816       0.413574201677639       0.738902348961779     
  0.581479020856924       0.472035852210631      -0.217668311488091     
  0.296737998187117       5.496384329379270E-002  3.103452988232700E-002
  0.108949021433863      -0.465173071171613      -0.660514027560320     
   1.38591728136812      -0.568404071409337      -9.034208388272011E-002
  0.243211919852828      -9.292666014811178E-002 -0.743716483377076     
 -0.724657170187818       -2.26429316635767      -0.336325324939641     
  -3.33666735948126       0.348756322726730       0.180847556484057     
  0.169491082044085      -8.220391930248054E-002 -0.942642877991850     
  0.544407330096689       -2.63944052619092       0.558081143878951     
  0.183418464450998       3.926209344866263E-004 -5.278991517509176E-002
  0.609029437594435      -0.245451400185553        1.03962911894720     
 -0.429180322372424       -1.33767841586218       9.915109328062854E-002
   1.63343270283672       2.181053538148496E-002  5.932563008618904E-002
 -0.846496590663688      -7.749536260279199E-003  0.445819904096346     
  0.429694105313878       0.984102156362133       -1.12118966553576     
 -0.811173606810712       0.885125736942670      -0.108094884449164     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.7256810900196        9.95026863808805       9.888127001095341E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.21450753284610       -5.48577979706757       -16.5994961855595     
**************************************************
     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
--------------------------------------------------
  3.797607915638618E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94777752851659      -6.732948235114186E-002  0.260483301069915     
  3.856196632636108E-002   7.93093726921772       5.455577607990707E-002
 -1.596419939480227E-002 -1.639984383992753E-002   7.85746569257238     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.41704516747112        2.29501417109784        5.21806102203787     
  0.487211812830928        2.19036281753808        4.93944218167165     
   4.44905906921090        6.39830393132694        5.31979863491404     
   4.29190621651590        2.45571202034673        1.13708651541071     
  0.496900332586718        6.17669277354357        4.89488822520463     
  0.216003850907087        2.57440785506870        1.01617831616856     
   4.39992253751044        6.33769109824502        1.28416904112091     
  0.409043048592338        6.37098155298049        1.03349109259728     
   6.39076965498021        4.49645623975865        7.28714983901040     
   2.35738554452178        4.38114068086462        7.10849808035797     
   6.40268534934313       0.393598509766713        7.28723110763738     
   2.20476138205281       0.410658922569286        7.00937150590529     
   6.22126131309526        4.36808266419896        3.41887892378713     
   2.32492923648211        4.32027617892723        3.32443202924054     
   6.47223875367357       0.433739750880685        3.30686573979663     
   2.31232144790933       0.226824287274516        3.09372239126290     
   6.39981982263579        4.33723608836176        5.34407386745443     
   6.32041862862715        2.37336564688797        7.47111851151473     
   4.33830774379084        4.14877314585201        7.14862668068945     
   2.37214290861786        4.90615771906480        5.22064603625099     
   2.01566127527932        2.49286084982432        6.84227772243433     
  0.402816077548183        4.72827292224929        7.12342203146361     
   5.90265000817386       0.481262432216774        5.18678804990009     
   5.91917023471814        6.37147344472951        7.11684973682762     
   4.18643602688677       0.536237102238888        7.39976806941442     
   2.60003365464397       0.138907931704361        5.10325910696393     
   2.51981604233507        6.23048792438710        7.69679813579695     
  0.201641993838008       0.267636176822758        6.65015260026410     
   6.35367092473867        4.59786527259460        1.45607672957150     
   6.40580566305155        2.49204619529370        3.22511344910244     
   4.47036736567922        4.46363924849163        3.32183345436902     
   2.33252011500777        3.75975457318470        1.49453534946998     
   2.53422880399322        2.62666754695480        3.85768989857262     
  0.325803076011978        4.22008830970757        3.25146415273744     
   6.51640704327147       0.306427434013455        1.25267612187915     
   6.43442016596337        6.45813529983881        3.46027453553249     
   4.05615831131388       0.261630678666401        2.70476908411185     
   1.93779793692317       0.749366207544354        1.15106033388526     
   2.08107791880498        6.11902045943500        3.00257577445457     
  0.482107938708502       0.285256993546371        3.46913784038280     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.026308395871     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.869142957004283E-002  0.562596947939208       0.655413786461744     
 -0.500453422820225       0.896625072999699       0.271856866231699     
 -5.394320384148717E-002 -0.246989626437145      -0.539526002984086     
 -0.224067255830577      -0.983404364937264       0.354168735093532     
  -1.22083979838762       0.352531876700093       0.209227708693731     
  0.573118133894654      -5.209060682676496E-002  0.483832783845986     
  0.238037029131836       0.395378024323546       0.322243077055550     
  3.007535315914535E-002  0.412308438014161        1.09873554727209     
 -0.832925962648877       -1.21671321905635      -0.407605417281943     
  0.141366462596203      -0.101021129397289       0.524067781805067     
  -2.92808914367436       0.106570232219264       -1.20222333571064     
  0.760765312110528       6.765122442597458E-002   1.04425811372051     
   3.33561030169005       0.847018692247798      -0.308517813017894     
  0.388809381155393       0.518918311326396      -0.562696830469099     
 -0.974348986557413      -0.178668920115582      -0.700107026772149     
 -0.371770061344415       0.772247506616716      -0.497252508630521     
 -0.188103603903179      -0.156801353217365       0.133073875619371     
  0.666838042957144      -1.875452947435466E-002 -0.274474863492592     
 -0.911734243536858      -0.270173989917254       0.271701650665966     
  0.556929371787993      -0.194415922941757      -0.800237321110305     
 -2.864480315427905E-002  0.524093137110594      -0.285203390298917     
  8.035221331668645E-002 -0.144870358881799       0.398046297404602     
  0.272131892348650       0.554564821922023       0.710257056275736     
  0.657528314118688       0.730249126425354       0.722912745288913     
  0.538868027491877       0.470294239215529      -8.384334797650528E-002
  0.190798730937661      -8.465057560428040E-002 -0.180837198686188     
 -9.713275642527229E-002 -0.337757465514466      -0.283840420875193     
   1.62255100038976      -0.529468101408409      -0.146246577116106     
  0.163362831475310       3.349319770629234E-002 -0.909376728469733     
 -0.674359174364869       -2.05690514343595      -0.169123039022406     
  -2.68641622764843       0.264943447961809       4.093903267964095E-002
  0.138595190618722       0.499947721805032      -0.547277788561003     
 -3.655286015707816E-002  -1.94403114059833       0.225425178821397     
  0.357212103174400      -1.428099547422097E-002 -1.031157741977795E-002
  0.710239640168034      -0.399605961644359       0.998231245580784     
 -0.216694448687694       -1.09708507558514       0.119430818145484     
   1.54502174972914       0.179749905809741       0.141425534169624     
 -0.782195494546711      -0.284688425218380       0.454818483626254     
  0.231871169625305        1.13562188669280       -1.33100112631069     
 -0.382528461905942       0.966644541005975       4.687191278003076E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.3606432012148        10.8095693209681      -4.151259001457556E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.26090079216777       -6.67181623685781       -18.0137935812185     
**************************************************
     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
--------------------------------------------------
  3.797607915638618E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04403568266360       7.919689979297782E-002 -8.563949921644463E-003
  3.856075794146982E-002   7.81107956041375      -0.233952544528847     
 -1.643359320429624E-002 -1.688204686315016E-002   8.08849799588060     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.57505808773570        2.11994632723370        4.79214717821919     
   7.56759319815905        2.17612988597656        5.01244173989385     
   3.99078466039547        6.08425575974242        4.48363598868347     
   3.69345276881166        1.97631783699595       0.865629884588929     
   8.04916284952343        6.06315353723229        4.32297031165186     
   7.78426954128783        2.26860846149903       0.749684730173252     
   3.95197234044711        6.04957892128787       0.407060065598270     
   7.97508111655725        6.29143158027031       0.346197399783258     
   5.58525158294692        4.18402479792363        6.81978525449633     
   1.64125734013522        4.25147148953446        6.81636368100269     
   5.57399752210903       0.320952912608854        6.86654638155427     
   1.62383509665520       0.241424707949359        6.79371745481187     
   5.91527746166895        4.06435560992711        2.56206923980022     
   1.82155423149425        4.10944243349905        2.83910950635229     
   5.76423755164818       0.328336291874699        2.80608733005433     
   1.73886856571358       0.198952223627735        2.82892720165350     
   5.47344528686614        3.67691230560494        4.77899981449142     
   5.84052805596469        2.20464859090820        7.15596402507021     
   3.57007880767808        3.89225174207199        7.22025000291659     
   2.15832365166062        4.50370557604249        4.77563308885059     
   1.30248820114067        2.49809096931383        6.39483560171360     
   7.83841860778622        4.61923614919955        6.26202051634715     
   5.48898719769850       0.541540194024356        4.77525689107503     
   5.25890553203308        6.17582121256183        6.43632991515505     
   3.55343652672939       0.714485763660689        6.95142024956502     
   1.89724020307646        7.61159684422168        4.49917134741204     
   2.00098300924091        6.19733063723158        6.91231042036061     
   7.74255904590087        7.86106286868140        6.24294390651761     
   6.08485254973502        4.63749467484767       0.574472618568123     
   5.65965393254587        2.31255524800734        1.98821301359397     
   3.74660929551485        4.52063719755999        2.49178897997558     
   1.35728233871878        3.81360677339513       0.675403966348496     
   2.08777839977305        2.06813653356272        2.94576512689804     
   7.84320111520609        3.85125511274611        3.10272469819757     
   5.95708960272098       0.237255779834782       0.887412765941727     
   6.14591342800730        6.10956462287794        2.88163816889683     
   3.86783539462713        7.80165379951897        2.41930548163442     
   1.45490181691359       0.341394324352073       0.889069254038725     
   1.33440531314668        6.24899391842867        2.15742860375465     
   7.66669879836997       0.613063912088205        3.05187481060094     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.837441464246     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.312547834590868       0.545850713955303        1.04663545813896     
  -1.05615410310823       0.301404508134213       -1.00506994280571     
 -0.257278337626533      -5.430540984738490E-002 -0.853034045674079     
 -0.557963143901123        1.13609995423568      -0.549848871672819     
 -0.586993618753891       0.722722721203132       0.823181127546804     
 -0.562250166492104      -0.537443515524900       0.573901107701991     
 -0.640268640707953      -4.907511804512591E-003   1.29168168298014     
 -0.967621421424217      -1.634911419161566E-002  1.389390072413523E-003
  0.831407665448395      -0.875556772360328       -1.20622562137149     
  0.833011521806934      -8.798397936002905E-002 -0.988771397493229     
  0.716183312392204      -2.739364624204587E-002 -0.226116337964282     
  0.172303036542842       0.387315798146601      -0.406759920615435     
 -0.572129546435460        2.10449782384869       0.812720995557996     
 -5.546145907917679E-002 -6.114413230373613E-002  -1.15755601974181     
  0.829400750674327      -0.725502868487663       2.388645630850161E-002
 -0.681941563547622      -2.677817084456081E-002 -0.541319503525090     
 -0.333022706131674       0.413742065807521       0.147652017812431     
  0.848728774017905       0.434647656456501      -0.310282613581498     
 -0.382393090161043       0.225024762035146       5.721125902858937E-002
 -3.068457922812727E-002 -0.182889532792396      -0.197239751701501     
  0.632963100352233       -2.01072049649904       0.379361624736774     
  0.250737304980310       0.105261682601020       0.861182963545114     
 -0.414739555536511       0.411271437744321      -0.603808753477039     
  0.226368316357157      -1.710263744437676E-002  0.557581521376125     
 -0.282478960340174      -0.441392965777652      -5.781049647984753E-002
  0.592429334811044       0.586098084545035      -0.432656908251180     
  8.522995989800618E-002  -1.58113006419332       0.887567741410797     
  0.499371433450598       0.250811862386423       0.734851163064237     
 -9.752383096372141E-002 -0.138517874431325      -0.148772302742240     
 -8.505252555807463E-002  0.286264938024003        1.59092051134169     
  0.163159741725666      -0.371928063737976      -0.360156943361674     
  8.621742032754766E-002  0.900982466578877      -0.436959325428834     
  0.361404575057213       0.173745561421273       0.122662339047371     
  0.219290466550276      -1.762858523987415E-002 -0.334593050553848     
 -0.147635490127857       -1.81445423292841      -0.766634461338232     
 -0.547038395983105      -0.495145797072697       0.235125768765484     
  0.383178114926602      -1.872521151406991E-002 -0.344962634916047     
  9.145376033268149E-002   1.53268743832397      -0.705958869361554     
  0.505103200437501       -1.39264197798201        1.30699543961950     
 -0.371463293265257       0.378543191817648       0.179733398455574     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.6326355382354       -6.17893032354771       -46.6838458955503     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.9425260554372        20.9609996527809       -4.92992693167698     
**************************************************
     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
--------------------------------------------------
  3.797607915638618E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04365036885361       8.534363210452263E-002  1.174864429524523E-002
  3.849661139501734E-002   7.80465818227237      -0.217709981930518     
 -1.644505161551397E-002 -1.689381796109224E-002   8.09413774459496     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.55902520671133        2.13086692691835        4.81581946653621     
   7.56119152234076        2.17682779742926        5.05176590931164     
   4.00222246560845        6.06501223883990        4.49952485075047     
   3.68212377551717        1.97302222544865       0.875887552500029     
   8.04559104203838        6.06891523015429        4.35622468044386     
   7.77262016395154        2.26191075290390       0.774655167515164     
   3.95675366136874        6.03792699906727       0.427495969829704     
   7.98725807952092        6.30526229454106       0.362672497301499     
   5.57754605140203        4.17928788381561        6.82976177169959     
   1.61509868476900        4.23715808821953        6.84938751267441     
   5.57017110901771       0.327268326492517        6.87326522042651     
   1.61880867502652       0.238713118209355        6.80635567151780     
   5.94975973866808        4.07155762082837        2.60580864551262     
   1.81250844081605        4.09865508688558        2.86625191818943     
   5.76687806718594       0.308468903562590        2.81010997436326     
   1.71994551930528       0.201137622821061        2.83067355849131     
   5.48151289392967        3.70772352038023        4.81038815851982     
   5.81448331406725        2.24362322957102        7.25601839781857     
   3.53308866460470        3.88763677023382        7.21756953381762     
   2.15301663560779        4.48220021542555        4.83868070298726     
   1.23666781226076        2.46958892308731        6.39712018135942     
   7.84599468718305        4.61081627029110        6.27451087146782     
   5.47996711007333       0.560511275270129        4.79802187579675     
   5.25435137209736        6.19412470416018        6.46578366041009     
   3.54029418782119       0.707113958307083        6.91223975162263     
   1.91083489469327        7.60731182831732        4.51576874209386     
   1.97271560761479        6.19745332442167        6.91229664022325     
   7.66753902745223       7.079641340711294E-002   6.52062915337600     
   6.10564078279637        4.67481072394370       0.576793775951526     
   5.66229833060192        2.30000269813953        2.03543474645913     
   3.71046191891273        4.53913610163482        2.50273662929461     
   1.35596516540100        3.83927935764710       0.654080204175818     
   2.10575179834648        2.03985536717827        2.93748997854246     
   7.86121767791002        3.86925066922524        3.15303100884661     
   5.91627564587600       0.240667920021095       0.905046241873785     
   6.11802498185639        6.07684876406614        2.93591144415000     
   3.85370204162459        7.77383641135866        2.41860607882965     
   1.43321490092420       0.354992611655670       0.861575960044505     
   1.31858300847774        6.18922232027167        2.15291539906148     
   7.66367517380771       0.593723098570268        3.05378050626955     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.845330650074     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.428764483357012       0.419772045746302        1.00189190141055     
  -1.37953880955736       0.242740346614396       -1.33167964946502     
 -0.370408122567381       8.807643320249736E-002 -0.758858569554265     
 -0.155885151233213        1.02915152848126      -0.567359215941477     
 -0.494913782930356       0.729652723740654       0.852199409945636     
 -0.662301054951249      -0.393504272272526       0.517697877506681     
 -0.673271274238869       2.113992075428445E-002   1.32918302708190     
  -1.19363470456255      -0.143946189706804      -1.291213133010479E-003
  0.866556455624060      -0.594455378191959      -0.870524737966888     
  0.993025636489385      -0.148065223006101       -1.36093365963324     
  0.595423994177037       0.101423974425670      -0.123916927292467     
  6.849795905389719E-002  0.522674125489417      -0.562979669907791     
 -0.841078130421913        1.76781241725698       0.525754360430262     
  2.067033581285275E-002  9.256284142174021E-002  -1.09691958783144     
  0.466260237967314      -0.481821952726770       0.138864026343318     
 -0.595615938835337      -0.690211290850194      -0.684149202872839     
 -0.413171946530626       0.255241712432695       0.241310031996531     
  0.801672337288796       0.290989562430287      -0.677930149634803     
 -0.242686529295811       0.115019369515468       0.109268216295805     
  8.241229232173216E-003 -0.240262064147271      -0.277199155188679     
   1.17303906952861       -1.63157798988157       0.858743510957004     
  0.111129643950709       0.156690742690482       0.908174409299861     
 -0.369811492079826       0.395306338831224      -0.829420799949362     
  0.206510926451265      -0.421165391238667       0.457988889751123     
 -0.178943873402785      -0.203356073684038       0.274966242207055     
  0.356717887701786       0.559765755032566      -0.572037415392822     
  0.149882398632921       -1.79372877343672        1.01076291469562     
  0.597663867670217       0.215423270865199       0.620983657088777     
 -0.274917208850020      -0.312169631817745      -7.109740964474073E-002
 -0.159440263935699       0.593053243444740        1.55587558781107     
  0.299871912672282      -0.533130808898978      -0.289656177279003     
 -0.145632252586126       0.605399387561970      -0.687756581298435     
  0.210466762406662       0.587729001888327       0.121817237631077     
  0.211113501087283      -0.209206689952949      -0.369060686479989     
 -3.346150189378385E-002  -1.84040199942134      -0.746783808778929     
 -0.395882007017626      -0.273143329484592       0.243843795020667     
  0.476550582809313      -2.007281909660212E-002 -0.291322849530784     
  0.194668396145889        1.43690576309417      -0.373987585274981     
  0.642627543281301      -0.638808299705761        1.55259621566858     
 -0.276496708969303       0.365199765190873       0.226556757319373     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.1268065080110       -10.3955937075638       -48.5596379461531     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.2945451771246        20.4985934473966       -6.24086322652660     
**************************************************
     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
--------------------------------------------------
  3.853678620916869E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89679509925782      -4.411415555282975E-002 -0.205083066267263     
  3.870895063267164E-002   8.01461915352578       0.183694114843468     
 -1.617585929896793E-002 -1.661727969934375E-002   7.96164319609504     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.86079534878575        1.90575178172804        4.44048162422907     
   6.98190628826234        1.61495124662850        4.25027408540327     
   3.02213417910660        5.49350889185767        4.46420891316550     
   3.22661683730370        1.87450492886949       0.407635858362004     
   6.98306692469628        5.44926989798127        4.31665843437656     
   7.07060260120507        1.77933724205382       0.190617000181789     
   3.26310248023322        6.06390715451736       0.591407775665173     
   7.37921184692005        5.84132030450524       0.447724978875226     
   5.00368039944121        3.95208594116132        6.38491265215304     
  0.917319766351596        3.79313353549809        6.55977514784217     
   5.04245502116021        7.70517697565675        6.39308412074979     
   1.20443377401191        7.75584642528781        6.33902097544620     
   5.23547227240423        3.83874844935304        2.26961797549901     
   1.23990536009534        3.77272412184017        2.40626029810783     
   5.19586854786137        7.76160997253407        2.56407154633921     
   1.09813566193119        7.86004947171215        2.60617243312769     
   5.57791857460854        3.74999434827195        4.13288721640409     
   5.31695020276815        1.73357633362935        6.59712633669656     
   3.07444995331257        3.63960143401417        6.00067306344515     
  0.828503166113297        3.87864971577567        4.66435177268505     
  0.926895978610059        1.58829900919277        6.25011588402600     
   6.81280603543181        4.10716357607567        6.54222107949020     
   4.82548600649245       0.323868456700712        4.32577353804451     
   4.81521414551533        5.92572430783248        6.38331677942282     
   3.04879446591306       8.151120208247851E-002   6.65456957194517     
   1.59158629129227        7.59472238714941        4.44569119567770     
   1.42554247293560        5.97664692648524        6.90090976032252     
   7.12581728863110        7.46650064258484        6.17493762830818     
   4.63008463892109        4.08675949716037       0.407837580987595     
   5.22056848618208        2.04023350952274        1.78774834560266     
   3.12201339096922        3.78165081087850        2.66558015633393     
   1.30306530547651        3.47586693541292       0.372434291067526     
   1.00421107124300        1.76116335627151        2.91133802976092     
   7.20556451247999        3.86737868352062        1.98675781977027     
   5.49140291183684        7.60526021580565       0.867876636554117     
   4.67953635058540        5.70520089648780        2.48658368369780     
   3.22585270399599       7.423718266457807E-002   2.03344539527151     
  0.627914746751038        7.91639885151026       0.833929638291953     
   1.41153863886535        5.78617840822493        2.41699545494098     
   7.03484813649897        7.64107734094490        3.16074989858554     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.523731388595     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.596134145806279       -1.83943299703835      -0.247914402834058     
 -0.343195165969645      -0.102274077175491       0.752649287631174     
 -0.437858608411234        1.41717408253623      -0.743134456780266     
  0.510329369711228      -1.938253671817848E-002 -0.190745706435730     
   1.00211106089155        1.82584807582492       0.476528441871988     
 -0.286492437182914      -0.275099065936497       0.179761213240871     
 -3.766772751541266E-002  0.153163035971186       0.109583520318361     
 -0.702850980661129       0.484402273704880      -0.839135279306286     
 -0.769324885080167       -1.11743865097730       0.564195649290819     
  0.968659596077795       8.391604357100702E-003 -0.778520572615712     
  0.688680296204545        2.41585245610231       0.231286949514104     
 -0.635635528552152      -0.271334737282508        1.54345763038570     
  -1.84261073145773       0.222512719430629       -1.27851668921078     
 -0.561819756481327      -8.672751328464813E-002 -3.498828080502916E-002
  -1.72325984122678       0.831903090599736        2.42134488789370     
   1.08057900217693      -0.650861705177853        1.84508559998509     
  -1.05081101041627       -1.04814198593277       0.993425850815170     
 -0.183785482853333      -0.113708012053199      -7.682305554673105E-002
  0.665636885788629       0.183383949832644       0.317584251155450     
 -7.980951401736930E-003  0.612191231461294      -0.286446192484403     
 -0.474510210279450        1.12858007291538      -0.451896705585475     
   2.09246962586775       6.954902173148786E-002  0.527226929184859     
 -0.179062626541477      -0.123464990905280       -1.17531092261837     
 -0.686256496365744      -0.845058366364936      -0.948325846525749     
  0.757067936102459      -8.726250226955932E-002  0.279785851199514     
  0.456433182918844      -0.488178291575587      -0.350143408771524     
 -0.320269221470868       -1.22918481472764      -0.334828186263917     
 -0.506236434004050      -0.195866962021916      -0.144397872092476     
  0.293679533821902      -0.108738942806889      -0.161314768010135     
  0.706487542763947      -0.986186903277340       0.895959452538077     
 -0.242551138190938       -1.37567076129374       0.709132613286411     
  5.445953373130027E-003 -0.191156444648537       0.533661126499563     
 -0.138564537132889       0.592733983773188      -0.831720800009298     
 -0.432057311352873       0.687662671775325      -0.147933999939600     
   1.04513303242140      -0.529449310568489       -3.01380717290895     
   1.48621276585168       0.677490515963781        1.64421323446489     
 -4.982786447026110E-002  0.100231063047621      -0.574965995087007     
  0.221541684481761       0.611043389346702       6.394016014200959E-002
 -0.589714807844339       0.192471832823485      -0.424378356722144     
 -0.364175873611401      -0.545459768313433       -1.04625344562950     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.4397153303994       -3.47035691335713        16.7192512831663     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.21078900935756       -11.5696598527578        14.9035537339632     
**************************************************
     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
--------------------------------------------------
  3.853678620916869E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89422016701019      -4.186613423410711E-002 -0.190307829934920     
  3.874841834044610E-002   8.01505831778380       0.165229890210288     
 -1.617813373668521E-002 -1.661961620381242E-002   7.96276265820582     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.84990232128607        1.91450144544025        4.43299544513863     
   6.98170368895763        1.61199153982450        4.28407486945751     
   3.01166890550346        5.49415374615266        4.45001517093692     
   3.22341082038560        1.88586186180613       0.419033627513418     
   6.97029175571848        5.43516471016593        4.32028248071905     
   7.04797760055936        1.76812328105371       0.174964420166972     
   3.24665670940474        6.07441691602641       0.594342224393482     
   7.37690075354532        5.83148730765451       0.450115093366564     
   4.99520807091309        3.93560557720313        6.39702639491037     
  0.914972768638480        3.79307989247949        6.55343928664492     
   5.05483393990965        7.68699321545979        6.37235712113151     
   1.18463949379042        7.73610383188106        6.32656477710265     
   5.22946910561851        3.82717650222295        2.27696513602617     
   1.21426782721623        3.78016734314590        2.38092994509806     
   5.20707862882048        7.76524227922141        2.55115470752774     
   1.08268033556417        7.85359648049770        2.55132640870094     
   5.50745566624655        3.74471365107011        4.10878432489393     
   5.30898241693221        1.70331529558201        6.60600258552653     
   3.11226770243692        3.65977247360450        5.95268873944133     
  0.837731965609075        3.89655586708804        4.64300446990652     
  0.891999095990730        1.57011115694236        6.22816853770777     
   6.79691340238324        4.14793642024502        6.53394012707788     
   4.87148305977949       0.323044673238005        4.34091600377200     
   4.81447897691861        5.94672161833837        6.36022095802261     
   3.08124566431040       5.556588825696198E-002   6.64414871955682     
   1.56055197695342        7.57644107241013        4.41439011104767     
   1.40148631521132        5.99102708219960        6.90745231030128     
   7.16345892408893        7.49711416160954        6.18773228279683     
   4.61958352150889        4.05474053984427       0.394549652139751     
   5.22861805245664        2.00484653040472        1.76521783350133     
   3.10107483834328        3.75344681999002        2.72626171487767     
   1.31780430982378        3.51016340733312       0.379187585984809     
   1.02048475858146        1.77180996079009        2.92440194487828     
   7.19498793685530        3.85491881998167        2.01918351174155     
   5.48028024203122        7.57893110644532       0.871124794878687     
   4.71678763038465        5.71291642124517        2.47024602482912     
   3.22356299522522       4.969699056532714E-002   2.04016491103149     
  0.610369875425948        7.96185905700035       0.769124537344480     
   1.39813872760318        5.81853445906780        2.41660643904268     
   7.02816278024552        7.61447102741036        3.12974451641677     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.409001057640     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.670334495587084       -1.96933973052214      -0.191665039152437     
 -0.311012803566118      -0.212341937850631       0.409396426435958     
 -0.349732586216098        1.49280641471959      -0.733876054774612     
  0.484295038555738      -0.250866267913577      -0.249699148451767     
  0.884353160752037        1.74253208274544       0.322033902735552     
 -0.200302575180019      -0.144188840156473       0.273913553661375     
  0.206674166534033       0.112113141300339      -7.650075899958965E-003
 -0.773057504387462       0.585141656219645      -0.759639959370801     
 -0.766747493728547      -0.843508617248167       0.332734183246417     
  0.920314857578321       5.133885179330891E-002 -0.768118887655130     
  0.549310370056684        3.04982867877776       0.323421823343221     
 -0.162067504176342       0.116409841765802        1.22624793750225     
  -1.90568241173019       0.109809595245756       -1.58519784939935     
 -0.207721305665313      -0.228813790955049       0.320031156815996     
  -1.83612466616023       0.792893315646900        2.61353330847752     
   1.06757711690356      -0.350470211926488        2.21688217592086     
 -0.542688528105582      -0.987236997975364        1.61007599559134     
 -0.131578043297928       1.562677675830973E-002 -0.110262399407865     
  0.425835018560287       5.834209391004060E-002  0.593450730444798     
 -7.115975918794891E-002  0.591570657946388      -0.275105940888986     
 -0.180087249819229        1.39628129815003      -0.395475075800500     
   1.96506016193427      -8.649476654752365E-002  0.518499523850292     
 -0.323860905613314      -0.131145051675148       -1.30305298560869     
 -0.667794477743137       -1.52161609351387      -0.866987170006520     
  0.296482473255716       2.623342905013194E-002  0.378684459575805     
  0.437740780641867      -0.393198270076875      -9.560722354396096E-002
 -0.191142131703290       -1.55574994698008      -0.217445290154660     
  -1.03758457043307      -0.417116257963941      -0.246632623137498     
  0.156393853328168       3.802720728410821E-002 -9.910458785910996E-002
  0.529865184325921      -0.765886386513939        1.08326876326749     
 -0.222196218922583       -1.05726037761926       0.214252646895462     
  2.294745534708623E-002 -0.244030047870076       0.538011024022329     
 -0.327629205337868       0.283193196003134      -0.979784019473074     
 -0.432740986124871       0.769552807625950      -0.309734187544517     
   1.16382423399950      -0.557904384244170       -3.49796652792727     
   1.26161777543530       0.462156582964750        1.56712459907068     
 -7.614136970823765E-003  0.211889357587592      -0.586828172763405     
  0.433799341747799       0.240424750409118       0.423401783670886     
 -0.555844744767892      -3.724455710039326E-002 -0.747060901539961     
 -0.272306239601212      -0.379301279106919      -0.917937432158667     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.70604332508977       -1.36705774297328        20.6422487709918     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.74460868841393       -11.3846180107836        14.8736085386116     
**************************************************
     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
--------------------------------------------------
  3.853678620916869E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88927558867315      -2.311945686241713E-004  8.339513050573241E-002
  3.904683938088774E-002   7.94374713474739      -0.154398381487019     
 -1.659743881249259E-002 -1.705036362823861E-002   8.16914164194536     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.39907289852095        1.30257175284379        4.51982247250843     
   6.33953876599237        1.31399513393638        4.52233143303411     
   2.38432883328053        5.08873409183235        4.33195741036133     
   2.63587554339177        1.52656288698720       0.501384044902412     
   6.08669759823778        5.17012877674314        4.37036014126476     
   6.56812252664632        1.30719735928506       0.311277440847449     
   2.58684309565462        5.68622060854479       0.120921799748707     
   6.51650526219150        5.32298237236056       0.380279326186489     
   4.30876114683763        3.46240144820953        6.59831837993330     
  0.424452670654661        3.53303421509674        6.26554565468910     
   4.51898586545760        7.39152975045723        6.55626727452437     
  0.560784786552943        7.43043252973696        6.30711734545257     
   4.46227777531873        3.38963685535866        2.30757958469584     
  0.453565621676697        3.41623280018014        2.28927271782155     
   4.42509802651106        7.31665795586662        2.50610317691756     
  0.573634772715146        7.28824223135641        2.21494063355116     
   4.81595407803961        3.13649019573149        4.68793295389790     
   4.38177005071052        1.61716497998012        6.99581008210929     
   2.39604321080751        3.23473916960796        6.13039785694436     
  0.119406889839313        3.98026942902507        4.36561345818171     
  0.509448224556390        1.50133698800428        6.03633236484992     
   6.27795367914498        3.74180266465064        6.95540662273819     
   4.38132809303975        7.64450105010856        4.46489683511677     
   4.24327651436508        5.31944200135285        6.26862899232001     
   2.49309707216795        7.40686540775125        6.65773896868260     
  0.883615042619556        7.10381332223864        4.30456776290570     
  0.793599031608687        5.44256076265135        6.69936322781346     
   6.49533198906971        7.64596496695227        6.20469360662697     
   3.85183284028755        3.81876601396465       0.482589139192143     
   4.74654898541568        1.36361826678922        2.25143343778613     
   2.44004305154425        3.11691192893605        2.68485302562236     
  0.423692819093933        2.96641557039436       0.599777773500138     
  8.906783541320608E-002   1.55357302576863        2.65972560383992     
   6.46497397165887        3.95884955437540        2.23266481374385     
   4.61376808361785        7.13285801044120       0.210965928994077     
   4.25627673755890        5.30205902713239        2.86943250398522     
   2.62128143958897        7.63709106385897        2.07555902475657     
  0.269310648870551        7.59655685915050       0.277789112232177     
  0.772573647751979        5.29672006814705        1.96377541014953     
   6.43401516812146        7.08506101403444        2.55761740385084     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.798697660837     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.013128985357041E-003 -0.467986645366611      -7.918721523774093E-002
  0.262788385085084      -0.542174395466506      -0.742337150788589     
 -0.808401877784150        1.01082163099895       0.330602306402577     
 -0.236048972357359      -3.399659504763959E-002  8.511566111949798E-002
  0.641682906915109        1.67833675860310       0.427637565651427     
 -0.562922791669042       0.436280519056150       0.856574459762618     
  -1.03938322436990       3.428719323077362E-002  0.722366137401419     
  0.637615868602840        1.32139051599849       0.500590918161757     
  0.581137025312441      -8.543879992174516E-002 -0.239245915326632     
  0.212382246542018      -0.374550782296549        1.13922455310821     
 -0.317947558563730       0.329535873956542       -2.14422043264467     
  0.255847305762319      -0.398610817283758      -0.285094365722380     
 -2.502871320074613E-002 -0.242670198547118       0.886409229530209     
 -0.223873138006049       0.436386176453148        2.11479415531167     
   1.65443025111867       0.342057827600045      -0.838379504044443     
 -0.578124641224261       0.225015910671800        1.29846974909273     
 -0.585732037240710      -0.149116122070918      -0.441066741153458     
  0.255101544714000      -0.217371107751259       0.492908334493850     
  0.730970840116346       0.362499750641184      -0.176809147680447     
  0.865457255855427       -1.00000426028266       -1.01134830705928     
 -0.740013084975285       4.596096111403679E-002  0.211698492963319     
  0.164213151263994       -1.14439765787699      -0.514269752762228     
 -0.349853825120674       0.472965634202489       0.968565861177514     
 -0.273452403919115      -0.194912957608185      -0.443007158843775     
  2.881201857809478E-002   1.29720783611432       4.207799398586928E-002
  0.344696779163613       0.323921130433912      -0.534972649876641     
 -0.986650903904722      -0.509831684576944       0.103143950359740     
 -0.130503913880406      -0.729738366749041       0.608896559022689     
  0.891534499885824      -0.997550620672090       -1.05619911957302     
 -0.137786566555272       0.776723543829748      -0.510383617460843     
 -0.398901115084191      -0.544920467205925       0.463390764749756     
  0.902084650724710      -0.333240207483246       -2.25657812926595     
  0.224721441658348       2.386918441781057E-003  0.648649455182547     
  -1.06655973004718       -1.17990511097968       2.005886324050336E-002
  0.709461423706585      -0.172781310989623       0.497802478146101     
 -0.610273203197776       0.485025016088932      -0.569672632671480     
 -0.893831269385299       0.190505143583973      -0.214563315878517     
  0.447039150550875      -9.411428187409836E-002 -0.211227149844769     
  0.799443359162987      -0.224695502476797      -0.458458955314684     
 -0.647983956524365      -0.145874867958740       0.311085289692094     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.7451831825694       -22.7997326916357       -38.1688609803799     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.44402694183983        10.3018931415701       -5.05605920274722     
**************************************************
     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
--------------------------------------------------
  3.853678620916869E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88513100705664      -1.315569463372676E-002  7.873549038112963E-002
  3.903081730353144E-002   7.93929869246432      -0.157202714776727     
 -1.660503475296291E-002 -1.705816685308917E-002   8.17288030995847     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.39789689015029        1.29323864038466        4.50789858257198     
   6.31753147221304        1.30282556173172        4.54152012434329     
   2.37359506014749        5.08801391916780        4.32020508725673     
   2.63765148743288        1.51115753986911       0.480393004032703     
   6.09274822176681        5.15527819457063        4.37677411307104     
   6.55264056310698        1.30321397784911       0.299660486486221     
   2.58785246189371        5.65540820577662       0.127724439625619     
   6.49935050764598        5.31041337175710       0.377562806254259     
   4.32149642442588        3.45588658944696        6.61706918086846     
  0.428191889392074        3.53555613944118        6.28102936200275     
   4.50562899505631        7.37958292010864        6.56767871637935     
  0.529346094889332        7.40284790288263        6.27880944503286     
   4.44908288705671        3.37649159928171        2.31375994850113     
  0.466533236866178        3.41306044489315        2.28612609411770     
   4.41291384483811        7.31828491076206        2.51176494315332     
  0.564851503626316        7.28717910822453        2.19794803953061     
   4.79521655033628        3.12791542145114        4.67361087753597     
   4.37934174901022        1.57175147006262        7.00883814985896     
   2.38762668266478        3.23531861840438        6.10188067700930     
  9.175619560791048E-002   3.95714368303957        4.35536816701522     
  0.460988339921457        1.50219890620384        6.04275385359400     
   6.30969622349803        3.77905412141613        6.95391601414431     
   4.36209547237098        7.62423834081925        4.48133205310014     
   4.26210269495490        5.34594138513852        6.28794980869840     
   2.47141240762668        7.40778921036948        6.63307077486976     
  0.933937824303773        7.12532377563837        4.26215645693504     
  0.763769350729532        5.41319096982754        6.67014163520186     
   6.47592166451401        7.59213993880440        6.23507373110934     
   3.90573862051583        3.80152683712240       0.420707209821474     
   4.72058626154096        1.38152176660929        2.30330812714511     
   2.41165364778735        3.10784785071192        2.68306524151696     
  0.487614618826463        2.95214723844152       0.609219225408234     
  0.105728126460735        1.51533475124514        2.67132576112299     
   6.45996360001901        3.90899539860122        2.16647484588614     
   4.63021141431534        7.09008053607034       0.160904583504207     
   4.22401079461093        5.28788413816459        2.83498420254195     
   2.58288758176627        7.61190351835694        2.06759109070123     
  0.276049795555244        7.58803881512097       0.287027919428833     
  0.794201025030019        5.32258047573129        1.95419663858638     
   6.38103223683731        7.06469635670958        2.60895585789591     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.083540730426     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.150655360036326      -0.475878048657752      -2.653347738164692E-002
  0.347087193138576      -0.553963822225803      -0.858391881377887     
 -0.661272343233084        1.01216676396753       0.365423461647013     
 -0.510223878629217      -0.126483904125142       0.206059501760026     
  0.245034796538478        1.59877325009478       0.219188354424317     
 -0.154124442601559       0.395593296276146       0.922279643864266     
  -1.11135667109171       0.229347370475915       0.457129072480812     
  0.631536988310299        1.57209515754749       0.489208517662072     
  0.409461340072238       6.438330722358948E-002 -0.497078754566912     
  0.300796775402489      -0.535050679841903       0.938522435657219     
 -0.455349490316491       0.231592459363188       -2.82282929383682     
  0.544668231640128      -0.235548757600319      -4.772069223984850E-002
 -1.592324295237311E-002 -0.138833070938977       0.767614593299343     
 -0.439568609530218       0.232753303062947        2.21501321093985     
   1.31014960691880       0.122078655012309      -0.666047861985594     
 -0.536147112790145       0.405619299749399        1.48767491748947     
 -0.424562757503001      -5.960276565799802E-002 -0.260272875775410     
  0.433615104989620       0.115024403350514       0.358496275827735     
  0.213351060452654       0.343938919866857      -8.542855146912288E-002
  0.956732966464369      -0.943706505730153      -0.986084434593922     
 -0.696676248829669       0.381327618563196       0.253664281449197     
  0.467661694663645       -1.59076516515500      -0.812997186738538     
 -0.323478438050592       0.547858369594007        1.09653981707432     
 -0.318393207338293      -0.647055225748104      -0.547363793692799     
  8.254014018945845E-002   1.07023226990351       0.344350435116589     
  2.446658027765154E-002  0.153829861975809      -0.589936217839063     
 -0.669116776100862      -0.529051701532773       0.227117276785504     
 -0.146816868102252      -0.562672798152166       0.351340462746636     
  0.648268259056092      -0.939545691296010      -0.572427976392807     
 -0.110370702170830       0.391719051949623      -0.757504179546350     
 -0.166540495522346      -0.402693057242821       0.345028194589332     
  0.813303642434963      -0.464311757444011       -2.45425158969785     
  9.329774330621636E-002  0.210146289561156       0.544749444732111     
 -0.945837877009998       -1.09460721051913       0.389743715170096     
  0.557388367597726       3.723433777742934E-002   1.23605431213235     
 -0.383973590653362       0.508149873790790      -0.456415544964802     
 -0.308220044413681       0.326057623326000      -0.464614563006623     
  0.159349086331667      -7.501742925088613E-003 -4.538344695098957E-002
  0.567141190745752      -0.527684205580236      -0.357007705636065     
 -0.229648643291875      -0.108597015293911       0.130267103812240     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.8819138324004       -29.6307646458928       -36.3799244874383     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.60177127700647        12.2172979419342       -5.72482588759595     
**************************************************
     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
--------------------------------------------------
  3.853678620916869E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96175013764437      -0.128966021003382       1.255807815210112E-003
  3.837269970351515E-002   7.94499738764291       0.182094543102659     
 -1.639828508688972E-002 -1.684577522889508E-002   8.07111959095594     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.19252322642306        1.25922766447269        4.32231297211082     
   6.12388202320507       0.933875596219466        4.40269928997834     
   2.45452320159641        5.35749513216881        4.57929739905080     
   2.41132580926054        1.16297223696027       0.234484856885997     
   6.24454921441844        5.06073966559541        4.43858125700169     
   6.33724150167245        1.40582144054201       0.362007989799332     
   2.30845924157006        5.16251580365336       0.636658357467028     
   6.42655413444899        5.28047926696387       0.434882745165064     
   4.22408737936415        3.15460756089992        6.42648736945837     
  0.459939447777884        3.32647441341395        6.45133639508231     
   4.15073103412538        7.19699468592591        6.56341381987028     
  0.200553486620924        7.24338641429374        6.48502573057456     
   4.22367263463779        3.08919599604936        2.63946063691626     
  0.120795595141306        3.25174323036504        2.44299969557032     
   4.39520435900750        7.28558261624844        2.63270885215469     
  0.199432591767455        7.25765847193196        2.53358814028220     
   4.60392427814253        2.91245286880350        4.42714563205393     
   4.54608116675847        1.13251458686065        6.62726199075742     
   2.29286909621607        3.18763134201477        6.13476525189420     
   7.94748798920525        3.43688953810365        4.65586503306734     
  0.156213345279557        1.42383870300941        6.11424308099746     
   6.11642487644129        3.35615456425702        6.77251634882687     
   3.98832246267445        7.48529724810073        4.56845000109663     
   4.32730737000759        5.29030898057808        6.10617009988883     
   2.14998164741795        7.26439293281840        6.72841790994673     
  0.556722833877628        6.88061311761854        4.51943180381604     
  0.372548630739222        5.21774222264422        6.73231666520939     
   6.27647933748074        7.02550684118621        6.22431020132281     
   3.93417285534325        3.50141722518114       0.319599878752780     
   4.52498939720498        1.37416400194677        2.01099808684586     
   2.33419845004127        2.96877294835661        2.74276648295601     
  0.673177953860230        3.19087651792017       0.263437488189292     
  4.724134542312373E-002   1.43078808170411        2.96050428735349     
   6.09413756621233        3.48800083222258        2.21628675729547     
   4.45196459749111        6.81959556106382       0.609691110407067     
   3.99559391149715        5.28243218320266        2.94938068583299     
   2.35365426033359        7.76900612998911        2.27093264510476     
   7.78951483064059        7.56637905892947       0.843974141863040     
  0.414472417082300        5.38918743323986        2.17461548286577     
   6.17222220714968        6.99902461370122        3.00719993057437     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.451630493037     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.28178366595232      -0.149061683548939      -1.069255292571638E-002
  0.891275235758137        1.09767695957623        1.14783510444961     
  -1.41861817349721      -0.490130062698729       0.514108455855955     
  4.804270885979674E-002  0.761255593576112       0.641442523870377     
  0.108129584863048      -0.427013905853205        1.15872741051336     
 -0.714693105392063       0.887220154771809      -0.721715303659925     
  0.600910637542378      -9.796797763693271E-002 -0.324058045178827     
  -1.03228048793921      -0.490961740343449      -0.660440169147243     
  0.813085240206115        1.04967433994642       0.811331224951823     
  -1.91689122971306      -3.933835403846266E-002 -0.785758932086351     
   1.65317001595717      -0.771089149699471       0.252145794888158     
  0.701879767425258       2.204610687733479E-002 -0.281174926778498     
  4.964153874271991E-002   2.13432228861107       -2.27564197250317     
   1.08526209428283       0.917934775167010       0.659977288323773     
  -2.29451840347341      -0.614831510714885       -1.59213590266139     
   1.18029654208204       0.639603676780785        2.50717636565400     
 -0.245144054890256      -0.356999353265400        1.09820751905094     
 -0.953821189663275      -0.348312485214410       0.653243434364727     
  0.940995351267244      -0.359448180841670      -0.519978766648727     
  0.248890183474367       0.607392605145834      -0.651257430889882     
  9.197261295051037E-002  -1.04005026674593       0.596994102898611     
  0.604019329357146      -9.165296876235689E-002  0.693337034032565     
 -0.288911424612422       0.806155825744381      -0.399877689215928     
 -0.897146379766144       0.123874455129750       0.106134850281186     
  0.286037970753982       0.444149891657485       0.855533365293843     
  6.560054699229068E-002  0.551029399819944       -1.48555939582074     
  2.737995616470048E-002  0.672139598860984        1.05808793374175     
  0.497744987198996      -4.815495751150418E-002  0.274616027871813     
 -0.480936935525864      -0.252465663886067       0.321163448897298     
  0.437863246919079       -1.55859585111248       0.131803157945856     
 -0.338313405518597       0.542876929321621      -0.185042260827029     
 -0.158833648408285      -0.938234708665189       0.807075616619881     
 -0.370657883103169       -1.54855471223930      -0.619687509108234     
  0.896723508193589       0.280742180598096      -0.415424096298785     
  0.201980886817145       0.156163531670702      -0.164318822941233     
  0.259786870542874      -0.532766504664369      -0.792340616508742     
  0.380116891346786      -0.636236195458652       0.210103709066336     
  0.115274259001486      -0.160312643154449       -1.92300080008021     
  7.315560827975298E-002 -0.839500604933735      -0.505361630736445     
  0.158382490832680       0.113872274809034      -0.182062256765042     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.7557500770231       -34.7610950086510       -32.9001287646362     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.23150885565372       -18.3814555345176       -11.8152478085978     
**************************************************
     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
--------------------------------------------------
  3.933415978341614E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97510086688884      -0.125262180273351       2.707212036676180E-003
  3.837352458839401E-002   7.94957703634983       0.192732963896556     
 -1.638101101949090E-002 -1.682802977229109E-002   8.06261741752532     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.20978226170141        1.25893604816632        4.33779197746263     
   6.12414598600023       0.941667627986331        4.40084873015598     
   2.46233854835639        5.35540866330873        4.59554239967763     
   2.40004703453762        1.17525113389486       0.234454945662301     
   6.23982007780934        5.05173589523178        4.43342108061133     
   6.34222133061329        1.40238056326685       0.357293742000261     
   2.30391884749432        5.16563500967636       0.637554031601447     
   6.43226033123150        5.27254571955332       0.443306486676937     
   4.21107305057316        3.13697158344679        6.43213663829026     
  0.468494144086936        3.35813733790262        6.44042888604637     
   4.15670496254081        7.22491432094017        6.56317609178676     
  0.203647672686904        7.24638135552636        6.48482627181649     
   4.24868161747662        3.09258228903602        2.64781689643435     
  0.112694246525085        3.27724746525368        2.44024464388997     
   4.38736133882874        7.30039108989643        2.63927806347811     
  0.185165171785251        7.25512463694330        2.55705147792712     
   4.58212204519106        2.93470292992583        4.46798662840517     
   4.52521636913481        1.15999905561286        6.62984550540166     
   2.35802608563701        3.22109305235644        6.14102421148899     
  1.833476977440325E-002   3.52844471859316        4.64616966425785     
  0.142254174391867        1.44411770912071        6.05256406373850     
   6.12427813640865        3.38358912902939        6.76890331335722     
   3.98654647887705        7.49131264061512        4.53085911965993     
   4.31493522466922        5.31343963292842        6.13956750120648     
   2.18717980175477        7.20852721265306        6.74128321337342     
  0.569889704471283        6.85204284712076        4.48594864422431     
  0.380077864891079        5.20503418488797        6.69126472130270     
   6.30879412392138        7.06566951871364        6.20807895172405     
   3.92919783066377        3.51570737043954       0.340682077189757     
   4.55951571364680        1.35446302780112        2.00240453974078     
   2.31390517991770        2.94505705093754        2.75453468619307     
  0.654533431079223        3.18276554028608       0.259852420202217     
  6.313045479126833E-002   1.41806510718493        2.91916117521226     
   6.08083761067528        3.47599272511206        2.25054008030319     
   4.43386696657762        6.83818405054125       0.664487272266039     
   4.08315262119123        5.29119480671020        2.93589181287540     
   2.38920130977998        7.77256645110579        2.27835878785570     
   7.78890851894841        7.51807955417933       0.851673818558704     
  0.443747539302817        5.39621752838174        2.17452642958887     
   6.14004307995910        7.01418694786152        3.02378165103883     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.370149292314     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.58295689986833       7.831082127050959E-002 -0.264041440673012     
   1.16972692707049        1.25143819393781       0.931388824440460     
  -1.13291084896427      -0.533411844845581       0.246942608920181     
  7.618177308136738E-002  0.662103230572383       0.866768733069803     
  0.200657100111250      -0.461285823997799        1.31342272999764     
 -0.449508318649987       0.737637092832666      -0.650440122716959     
  0.741572235143477       7.959174892456854E-003 -0.425839973054598     
  -1.14323304988791      -0.401190960656460      -0.696355541829279     
   1.48379767845502        1.53084560663479        1.01065078873635     
  -1.74672536147116      -0.607142291633590      -0.831828647714334     
   1.62779611857020       -1.03106179822563       0.330312903789369     
  0.947772755423781       2.490638483717307E-002 -0.395564142522788     
 -0.658242354028443        1.86281223789971       -2.08604873055871     
   1.25531398376356       0.447159079221333       0.801051099166645     
  -2.39814489410389      -0.808407542412481       -1.87915722655975     
   1.23163347227802       0.682081741015461        2.26673523997713     
 -0.128512697708216      -0.440060726190906       0.652713803293645     
 -0.886402032866402      -0.258286700068162       0.611085199672273     
  0.345628124236039      -0.544514409131334      -0.531999906933241     
 -2.291555062702224E-002  0.985493705378698      -0.976797287123983     
  0.325417838222438       -1.42148893050008       0.878381904597594     
  8.837125977705186E-002 -0.161192272196396       0.711733624019693     
 -0.233314607914906       0.803892445702519      -0.488054794678823     
 -0.647155464512957      -6.160509342317459E-002 -2.310399485756517E-002
 -4.984298546921339E-002  0.710488382626585       0.765680580647706     
 -1.525515421487559E-002  0.652402535150497       -1.10860871167751     
 -6.159111978924561E-002   1.13910428197650        1.17819763918089     
 -5.173903649162274E-002 -0.141444380721048       0.373438807539837     
 -0.391051345883882      -0.388470506354584       0.270326282144200     
  0.331684219511933       -1.38750702965603       0.234134225417936     
  0.246282472543792       0.723168867623162      -0.272687831727935     
 -0.138948070674830      -0.901031694566838       0.931881161264252     
 -0.601574292573430       -1.60526148067571      -0.586021836096790     
   1.35132107542642       0.397003908529214      -0.507347512100801     
  0.451913672366767       0.143816863979393       0.101409152198525     
 -0.271191102451763      -0.433105362572554      -0.362302562446702     
  0.347995413977765      -0.591004217181701       0.181567124929008     
 -4.198449556929797E-002  8.563988502961999E-002  -2.02422148777229     
 -0.183743485346992      -0.835387081521985      -0.433554040340652     
  0.613763036556803       9.597185921491749E-002 -0.113417868319446     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.5861385358432       -38.0052189283438       -34.1052167418597     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.41351546132959       -19.5423285544676       -11.5372808109176     
**************************************************
     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
--------------------------------------------------
  3.933415978341614E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02535627624028      -7.740906893590713E-003  2.184194598102535E-002
  3.929217136189817E-002   8.03135899945477      -6.443034919786518E-002
 -1.559883282197576E-002 -1.602450684059972E-002   7.67763485743800     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.17385191891833        1.22889765524115        4.18447853238097     
   6.30925538464058        1.11118136943841        4.06248283756395     
   2.11802335372901        5.11010197298851        4.08983770827507     
   2.16304393847057        1.37098350617391       0.534214925432945     
   5.95393220743391        5.24088883231308        4.21181762302645     
   6.19143851688945        1.29378126693699       0.407996983369628     
   2.37830462023147        5.52567918182510       0.216719258722148     
   6.47250687539555        5.38579249365947       0.257374874006300     
   4.27165309637029        3.24751438744872        6.02756548824091     
  0.191240281410367        3.26955203558271        6.08275780504826     
   4.36275145991194        7.32121072216158        5.89365614814174     
  0.268988584557795        7.34056571712373        5.88672784553618     
   4.08187356501873        3.24335067325872        2.20493108286859     
  4.652419147686351E-002   3.32608352488162        2.30258610713877     
   4.38529259222761        7.40318091754881        2.18480692561880     
  0.490723235974957        7.35948649065225        2.35771477095276     
   4.51234270628269        2.88459632395001        4.14055624026263     
   4.65199591085965        1.30795807325642        6.23419690607189     
   2.25313633098286        2.95729319828440        5.83947198658208     
   8.00412856190642        3.62781040890579        4.17446316185203     
  0.168743168562801        1.16348307276420        5.61582183517683     
   6.16774057236349        3.84971826376469        6.31258526007224     
   4.19432429261318        7.87367918384135        4.20096594604661     
   3.79686150238028        5.55658456515838        5.64508484106151     
   2.26953987940974        7.65646006344478        5.97678375835142     
  0.265828312056218        6.87761073676613        4.22166010651087     
  0.716900507708697        5.47261633203587        6.27832255319389     
   6.35804688978853        6.96558690977533        5.67940475196951     
   3.95746685323378        3.58758713773713       0.262297215561351     
   4.38031542738111        1.26660457861759        1.78621555373697     
   2.08604750011882        3.18839603493853        2.41920473658890     
  0.333774714558733        2.97010608022573       0.368718549879935     
  0.253289271872631        1.23056268438542        2.49925287899986     
   6.23622268299547        3.22917508504730        2.12733003766887     
   4.77656810818089        6.93339136057533       0.236038328871926     
   4.25378997726550        5.30200844176101        2.62375420728076     
   2.51845668365168        7.20718314828190        2.10393393503454     
  0.286282935450238        7.50608922797825       0.274781452055956     
  0.553735547771963        5.28546202694714        2.00627194219616     
   6.39252049509316        7.44337850590900        2.53701903540723     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.292639495528     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.586517954896347       0.534610418264054        1.06145195840506     
 -0.563823092909480        1.26792903526152        1.12354787456176     
 -0.689150378498176       0.194181112780786      -0.163804156625213     
 -0.580569730337238       0.234506426124075       -1.53265447842409     
   1.14259907922158      -0.796884282914900      -0.950434755476696     
   1.09504534004533      -9.029761897866682E-002 -0.728753673671051     
  4.344588443143333E-002 -0.173586397832122       0.158907152408494     
  0.761195036988524       0.327685141621131       0.964134196484836     
 -0.861578275573858      -0.245101080785918       0.414168893091223     
  0.229405564537957       0.125940008553312      -9.461131989010593E-002
 -0.570893273207599        1.31073041258278        1.84512395647797     
   1.15175153679218      -0.467912206599535        2.82465486580472     
   1.35483876263453       0.945685460506895       0.347559344524398     
   1.96957015206324       8.337260026324549E-002 -0.686384558716136     
  0.469028649403312       -1.52028949786037       0.696411586305043     
  -1.17137724702563       -1.59795318571886       -1.48256175059242     
 -0.516116976222941       0.683771308555208      -0.186967019220312     
  0.670114947100443       -1.30066832241518        1.40617164605885     
  0.168117562627018       0.407501658157132      -6.448045984798875E-002
 -0.302608098304821      -3.382911048506438E-002  0.114328969496302     
  -1.05127582525053       0.247475508833705       0.271785125882539     
  0.249981519794273      -0.587982170329248      -0.402414988263148     
  0.226782598853255      -0.423641092462011       -1.83720663069580     
  0.903000170157223      -0.893587740307777       0.160255185988838     
 -0.480249506481848       0.387049373664235        1.04669322367260     
   1.23623850176236      -0.197521257370674       -2.31095976681121     
 -0.532822722113155      -0.622471161868099       0.226876026819946     
  0.130655748592701       0.620717007150789        1.31694171394875     
 -0.169367745570290       3.074150061925736E-002  0.152780053318274     
  -1.18678988111488       0.133058396424101       0.415606786288613     
  0.949830227235111      -0.537790107375547       0.262745596863155     
 -0.367152444079818      -0.211953709032939      -0.245773212587710     
  0.565395659910872       0.384153646793840       0.203808731900182     
 -0.428889995418959       0.232249579836190      -0.634271147212295     
 -0.825306195125760       0.488058344851625      -0.671388965680478     
 -0.206160312310380      -7.786239511067676E-002 -0.461397331980248     
 -0.698948093339715        1.05252028500699      -0.408146554452925     
 -0.519144022308037       0.677173051688944      -0.552957531093995     
 -0.747658312691070       0.448022426673806      -0.425119614509088     
  -1.44598143623372       -1.02579853329347       -1.17508373675808     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.7924540274849       -7.07545152720586        39.0774017115075     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.21452062770730        18.5590731211058       -3.38442395876331     
**************************************************
     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
--------------------------------------------------
  3.933415978341614E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01551776193317      -1.579797741333616E-002  2.109544411116197E-002
  3.934137589880646E-002   8.03625613097233      -7.695813675859113E-002
 -1.559865776371100E-002 -1.602432700519859E-002   7.67754869500194     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.17496176908378        1.21286718334833        4.17612775515183     
   6.30001988402925        1.10896841009271        4.06027553260437     
   2.09719881060239        5.10371387338517        4.05944722480975     
   2.17528509018853        1.37196459983071       0.535702511943609     
   5.95407971896040        5.24629177356901        4.21463167025448     
   6.17396162725931        1.28613416315540       0.404955398996120     
   2.38436098636027        5.53137657548537       0.212252497200456     
   6.46508378808963        5.38616265824331       0.248622037144858     
   4.25863515133237        3.25396856815500        6.02750619954886     
  0.180468334456721        3.26604321720406        6.08353767952210     
   4.34455599322938        7.33259413328903        5.84903649626518     
  0.270923364106745        7.33242319056236        5.88737079554364     
   4.09471184460093        3.23629448616273        2.20077524810917     
  5.696916311351228E-002   3.33163493604725        2.29307417033146     
   4.42110400922106        7.40140567567143        2.16264029521485     
  0.460558986093203        7.36919266690067        2.34391920546552     
   4.48846063694735        2.90814809871867        4.11829169801822     
   4.67991129805237        1.30365955101305        6.28471940235243     
   2.21815003863570        2.94541950365121        5.84260598843196     
   7.99374120312326        3.63250514088530        4.14980894683224     
  0.163502833895855        1.18507821903646        5.58792358546804     
   6.15619887415956        3.86675387582399        6.32088019777141     
   4.21351796937802        7.88636365387774        4.19714194435086     
   3.78063541205394        5.56358798054468        5.66524742813955     
   2.28408694602012        7.69415016721599        5.93611769157793     
  0.200098633716269        6.86753178553103        4.20364361395558     
  0.771317700699427        5.48862712599352        6.27539557500085     
   6.34752403510621        6.93691261995105        5.68672336511600     
   3.91914938219143        3.60595836939664       0.228141626507079     
   4.30854602264846        1.27052049971600        1.79508603004198     
   2.05675075076230        3.21790821529359        2.43787373599551     
  0.333881101116376        2.96395965446007       0.315913981173806     
  0.277761134622272        1.19852743480539        2.52502398295784     
   6.24084374468841        3.23260804585111        2.15226781905763     
   4.70556219166305        6.89716087968377       0.229952488151150     
   4.22733808451540        5.27492099130508        2.60614862621842     
   2.50285018753470        7.20989621708541        2.10812925311102     
  0.247306155850472        7.50469882102400       0.257161284393929     
  0.527903387805130        5.28693480895772        2.02188448860698     
   6.41594420796096        7.41213131133352        2.52285089333660     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.213545823448     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.486305099625419       0.758903829645814       0.945269872855528     
 -0.309483999699283        1.33965837943847        1.13320966407855     
 -0.525523815797923       0.294112657069314      -1.195976015215673E-002
 -0.641679095419364       0.244612436530604       -1.59264540504190     
  0.997093493625257      -0.983196974616895       -1.19904595775813     
   1.10169373730697      -6.264281234352033E-002 -0.586337757807479     
  0.274775567628251      -0.159850242532576       0.385936328159074     
  0.605000509572802       0.536015037479676        1.11453129049258     
 -0.996875766500688      -0.230594629619818       0.189341545227812     
  0.368006524982033       0.136867569204138      -0.524952570929012     
 -0.561479967035489       0.718579025997319        2.79445433842907     
   1.11331349604674      -0.136586550346371        2.30155806393624     
  0.998071653870870        1.27775760830277       0.225985528282231     
   1.85166444686261       4.777101026956224E-002 -0.774675393616387     
 -0.389949582672048       -1.70213342813097       0.650508836532208     
 -0.829172786415155       -2.03291801292331       -1.46269545531762     
 -0.411242695589572       0.375702297855968       0.279645872736118     
  0.502270606054002       -1.14180615856998       0.941859795453979     
  0.385189973519778       0.382809856553723      -0.133570627618664     
 -0.393751577861512      -6.503707453356465E-002  0.803485810346306     
  -1.16039841017006      -0.167640990627933       0.370594295711522     
  0.377989902747889      -0.764581208023754      -0.579747789326243     
  0.308009450035829      -0.289640969923968       -2.30231366772493     
  0.866016127997393      -0.775506943218479      -0.163396288300963     
  5.157415121460543E-003  0.313082862713850        1.13522827288832     
   1.43980513155535      -0.161663833267518       -1.82547434963135     
 -0.878935510093016      -0.602914181343102      -1.409156921394282E-002
 -0.590668153788413       0.809009158143373        1.46872273830888     
  1.025064985240199E-002 -0.208851775725386       0.593885854767858     
 -0.593307139093104       0.267224537594136       0.242864797751977     
   1.08762844552713      -0.742644297412567      -9.016506338340485E-003
 -0.445849032412599      -0.258851750623439       0.297305164967519     
  0.483278599255873       0.455804103300935       1.715630224370682E-002
 -0.569973382812413      -1.819047957099016E-002 -0.877998559380467     
 -0.485809699463762       0.616171458772305      -0.728087642064251     
  1.670580225076018E-002 -8.852582439369366E-002 -0.345154234125288     
 -0.822681749384509        1.06339710937411      -0.278711409141342     
 -0.459033102952583       0.732775764863909      -0.571820544772991     
 -0.679388077580740       0.921836497834130      -0.673232951797708     
  -1.53774816260588      -0.696025760037163       -1.22241820768737     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.5658083224999       -4.74216701547270        44.4755899334917     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.52738493953763        18.1376784853584        1.01709188667462     
**************************************************
     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
--------------------------------------------------
  3.933415978341614E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93504361735901      -0.100797099110873       0.148169679045625     
  3.860787021961903E-002   7.98652720370767       0.165935686101187     
 -1.613411460266035E-002 -1.657439583861271E-002   7.94109675249491     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.24486527191065        1.10340181796173        4.23785993578097     
   6.03853932219460        1.52153624961653        4.67900314576822     
   1.98766698181385        5.15158020972329        4.30338670852455     
   2.38224590545836        1.35493139934934       0.224995768414191     
   6.09226932723605        5.23246066392522        4.65216524525561     
   6.25914431515649        1.26733240751004       0.451235438056803     
   2.28835453776435        5.39065071877432       0.456779084269123     
   6.24569578949043        5.16587312439654       0.480402853887273     
   4.06114960459448        3.16816880273353        6.41341652170380     
  0.253415362583764        3.23026275876894        6.24919128431200     
   4.10021452502145        7.09861291316809        6.52374813945677     
  0.149832925923915        7.19909281390906        6.41362074662709     
   4.10150389668269        3.19229872784078        2.33659252994239     
  0.172460526395468        3.23453915837757        2.35908297778334     
   4.40442638244201        7.16895585401039        2.55297873216950     
  0.133118073677601        7.34240565907200        2.66148600589000     
   4.32611404776301        3.18771773833611        4.40536623284431     
   4.48156771064493        1.14846932041554        6.64753878490415     
   2.17396327675943        2.94064806573943        6.01587623259836     
   7.63678636414722        3.39581121143655        4.63604476047696     
   7.86945879513695        1.20538306225453        6.27823163839791     
   6.04257316873983        3.39630590291035        6.80792349035937     
   4.00593437678198        7.34554015449782        4.61646244251617     
   3.94831154464418        5.27966493232297        6.30798941997824     
   2.25377427869542        7.59544830971206        6.78194692519856     
  0.473585543605577        6.89297420876181        4.50132170431228     
  0.555187186881093        5.22238812964287        6.58424107882320     
   5.93394191721853        6.94571114958700        6.35146822550294     
   3.48471229879969        3.29315748301646       0.349758986063608     
   4.48553761135980        1.22439111733734        2.35536238155940     
   2.09745578481597        2.82500032098622        2.63189888953697     
  0.548152393866422        3.07100965137259       0.180633075179379     
   7.47837262911401        1.20414150659682        2.76604139963541     
   6.01055776085862        3.30889857728819        1.93512423691928     
   4.31482633495580        6.64962826266945       0.599139311937517     
   3.48302649918650        5.22281203689594        2.55842585755666     
   1.99780320657896        7.65347660787571        2.28827183128511     
   7.55250259558549        7.22576567918315       0.895379139646775     
  0.339787976323536        5.08786072137202        2.26531475216518     
   6.31979893310712        6.95788013057302        3.12916883244544     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.718233424537     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.138974250055353      -0.409835877548979      -0.111889781732856     
  2.256341656643537E-002  -1.66419901430716       -1.10397448182140     
  0.802627347859116      -0.639987722054949       0.319818130001716     
  -1.64758650753615      -0.706039828560937        1.20801588494588     
 -0.621984496123610       0.297005988318860       0.171666823676360     
  0.481913498412175       0.115712448184201       0.663856744193507     
  -1.05957345180487      -0.172894302829066       0.366653970745814     
  0.614240601113459       0.447942441368139       0.243410288425571     
 -7.216284057747770E-002   1.14086761632755      -0.327471503456416     
  0.170246424705861       0.217341550742778        2.19851771818367     
  0.710272544309146       0.831722897691102      -0.148830931712524     
  0.226341396178947       0.601776166516605       0.772863890661844     
 -0.438590168339690      -1.172474264922022E-002  0.601740505597888     
 -0.709685687512849       -1.07573710939840      -0.412494623222630     
  -1.07881289247409       0.174480657187279       0.339327888892720     
  0.397419991827330       0.209210229239632       -1.63892692837070     
  0.498947580741110      -5.524796992587894E-002  0.350438006095072     
 -0.529262927274255      -0.471585073755702       0.172729538369128     
  6.024862736359143E-002 -0.309303957140356       -1.02209505318095     
  0.426790296007935       0.326173933540933      -0.818607518338459     
 -0.246625709957445      -0.229422934772043      -0.174636154898822     
 -7.525320589918910E-002 -0.135829409044336      -0.440464650925508     
 -0.799061644867646       0.297029566287824       0.186509375177605     
 -0.691896446314759      -0.371588194697470      -0.378337047723450     
  9.673871811802454E-002 -0.721979396646341      -0.289889193353893     
  0.254670028828973       0.587601653051664      -0.488148329132097     
 -0.734926487465908      -0.308671590177303      -0.187777111632407     
   1.42555008525789      -0.336139120968588       9.041930373406924E-002
   1.65330989570138       0.861252622443547       0.343461092405925     
 -0.676019806866106      -0.297321226170306      -0.541432240554893     
 -0.171620139139918       7.859683262505916E-002  0.408047682854764     
 -0.560362085114863      -0.607033077865580       0.486997000075792     
   1.35448558628942        1.10333802383707      -1.890352841448436E-002
  0.258557263251713       0.809838178819363       0.394051996116529     
  0.364621139808014        1.26495175398131      -0.894378315814826     
   1.34218476958056      -0.497226823127683       0.324103295364286     
 -0.117492423115363       0.199196276564819       0.210403198398934     
  0.537496689858577       0.181712086726316      -0.988860200985683     
  0.522884863281871       0.171336188008781      -2.168260367555120E-002
  -1.81413840268659      -0.895034345807963       0.159836199836452     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.82131689058068       -15.0369817894469       -11.8447608264243     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.23902008896107       -13.3083778273270       -14.8819163885063     
**************************************************
     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
--------------------------------------------------
  3.933415978341614E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93299690620771      -8.888658140222053E-002  0.141470727068682     
  3.852463957943233E-002   7.97598293180753       0.181673853769242     
 -1.614278242541669E-002 -1.658330019617572E-002   7.94536299336435     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.22515813272163        1.11732546702206        4.23591625512521     
   6.02852890356628        1.52629010281333        4.68313396184133     
   2.00825098229393        5.15154431019284        4.32971100786369     
   2.37743950840506        1.33908025925047       0.219568771877170     
   6.09059980409434        5.23353278003387        4.65785532932515     
   6.26094786602398        1.28045075013216       0.448019852268902     
   2.27297173461765        5.38149636782066       0.464955655816815     
   6.23824762987310        5.15855399760338       0.491843151643109     
   4.06577825988234        3.19012400333270        6.42831946722184     
  0.264623548173132        3.22429123490829        6.24886225094102     
   4.11023768562878        7.10000497793197        6.53026451592872     
  0.129143239128458        7.19531911088721        6.43376076038507     
   4.09851607925400        3.20139923422905        2.35260309635837     
  0.171680573410545        3.21656585188424        2.37675878149683     
   4.41428368348714        7.16256183728188        2.52392349198276     
  0.138397576881188        7.34801812264366        2.67062641251683     
   4.27295747799799        3.19962226582277        4.41755474078534     
   4.47880832066137        1.11064968084668        6.63078707255455     
   2.19385931558498        2.92621611739535        6.02479228876413     
   7.68117143596104        3.41042918753789        4.63503228695949     
   7.91518234249718        1.21425352535764        6.31848530213969     
   6.02046553389465        3.38407711299625        6.80288347291398     
   4.02247068942121        7.35289523926561        4.61056946127199     
   3.94638167494878        5.29414036221387        6.31881903476499     
   2.28557285376783        7.63270943160686        6.83534908136998     
  0.503235655602885        6.90977027499728        4.52759680132118     
  0.551192778532683        5.25720646664944        6.58759590711506     
   6.00531591927784        6.92937939188542        6.36009940178449     
   3.43857893299048        3.30873486848977       0.352305029069147     
   4.48923075621506        1.20076936044293        2.32655603025245     
   2.09894812047334        2.89235406337918        2.64920049187070     
  0.592860472074734        3.06518967031509       0.209629294333341     
   7.44467763615703        1.22104922912675        2.77866252711691     
   5.98086642454711        3.33536682056100        1.99712528259474     
   4.27617636091258        6.64185122089629       0.600516208060915     
   3.48160264570544        5.18392751569839        2.52656804196541     
   1.96086266924759        7.67778327392360        2.22975830693087     
   7.54283140145593        7.18758979219516       0.902729622893552     
  0.348332498035669        5.12290192294779        2.29619622809121     
   6.31131580355874        6.97822008783457        3.10265743075348     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.525151813199     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.231569469089652E-002 -0.321788631311432      -2.492715500336297E-002
 -4.744559716410817E-002  -1.52266709663896      -0.993978220770937     
  0.741422136408542      -0.748724727575960       6.269719642143182E-002
  -1.48140106353313      -0.273339251608495        1.35424397097460     
 -0.443932554865258       0.421191464946345      -5.056254539032193E-002
  0.448031555414427       2.510630459726245E-002  0.678735680049221     
  -1.28329717933904      -0.170306485011869       0.410000264178393     
  0.602238267862747       0.531351958134983       0.274503459385689     
 -0.511033244986638       0.844015904426320      -0.283646059258850     
  0.353974786405463       0.285143253257235        2.58798026514959     
  0.866388366492923        1.11688492718802      -9.302221966149767E-003
  0.476478384257684       0.627394447396513       0.758376063823711     
 -0.852285448904427      -5.919726762197004E-002  0.418798151549381     
 -0.546915738908792      -0.270680517682340      -0.431943965720285     
  -1.09774758906893       0.130418610610201       0.554425569692272     
  9.690894364155653E-002 -0.137388744436661       -1.63802643157330     
  0.903899116800229      -0.178569846369698       0.268760450534049     
 -0.160707833688386      -0.192494404680298       0.266410675350032     
  0.260543105278679      -0.217444046054567       -1.06197639047777     
  0.107608495803635       0.224716695939724      -0.784776984664265     
 -0.591029024880710      -0.452257852513677      -0.428502067717977     
 -0.103919232919786      -9.272616180684472E-002 -0.321850089355604     
 -0.848685485144059       0.217431410753559       0.299709022547988     
 -0.597530816215126      -0.502561030465772      -0.509417724257517     
 -1.323926488878723E-002  -1.33167102376580      -0.954654219300272     
  0.246904856404667       0.772752253268175      -0.674434657359775     
 -0.736730512458197      -0.530689318967519      -0.152916065539788     
  0.465585276260616      -0.328273867893713       7.998020470203950E-002
   2.13753984417196       0.715246538520066       0.302307065796446     
 -0.705100378944764       7.821929938591395E-002 -0.517136040391481     
 -0.200693097750356      -0.407838265622983       0.597773857729213     
  -1.04286954880391      -0.356653952263805       0.228696658087861     
   1.58286428456096       0.939419798754056      -0.116031262566427     
  0.544019887295700       0.738189288464563       0.152228565249846     
  0.776665270840736        1.28238561229432       -1.03973417651615     
   1.41153159025609      -9.945525175525922E-002  0.674741085343924     
  3.959917571244062E-002  0.130155165565329       0.596010849316558     
  0.439395669929290       0.508915078297112       -1.10069232992146     
  0.373063609442580      -0.252369168444933       2.377206916841927E-002
  -1.63010306890413       -1.11613114508242       0.495202889815934     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.30635660714749       -14.4404230558213       -14.6611263242772     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.78375079490365       -12.6590384310759       -14.0979511781736     
**************************************************
     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
--------------------------------------------------
  3.890006304566013E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09182085813540      -8.264673228645734E-002  0.182889528015142     
  3.853169572068469E-002   7.94334042022987       9.944712139902827E-002
 -1.576245004373862E-002 -1.619258898586583E-002   7.75816609318851     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.07415731586080        1.11326611504168        4.17153706794581     
   6.07427988989701        1.28736339022561        4.40776288859941     
   2.03677410000857        5.13531022860914        4.06202976518560     
   2.30561914232319        1.45633479818039       0.482566253406177     
   6.32725886028057        5.10249402536882        4.37854521917597     
   6.19961813020684        1.38562134928450       0.176728548129321     
   2.21859730977872        5.29327736501124       0.445261136239543     
   6.59949309322768        5.15368557637618       0.514610200768489     
   4.20353460252669        3.25317657062292        6.16923170602246     
  0.369955333902470        3.25814987023266        6.16743422907453     
   4.06063394357002        7.19746022071970        6.44403145369856     
  0.204935330308301        7.13383111565690        6.37565861903081     
   4.22805710495979        3.22560089247767        2.33757254879605     
  0.166430016522725        3.21705040449325        2.22786529711903     
   4.30602445227243        7.15377669368165        2.41518346622675     
  0.228483523223891        7.21032265289761        2.26682285641273     
   4.81261421552087        3.25060256864280        4.37436021900107     
   4.33981243750630        1.23780682524902        6.56645817884888     
   2.38199205978134        3.01986224214337        5.93263385582925     
   7.95918278973150        3.42241253759106        4.38224905585281     
   7.96945873384078        1.30107934282317        6.12946220739826     
   6.06605980953935        3.40504329780182        6.57130223514652     
   4.11136489250589        7.63560765408159        4.39905504980821     
   3.88403472442729        5.33046547954262        5.96759904429957     
   1.96881885728598        7.43320058502271        6.91068129919532     
  0.688856140232970        7.17118143197713        4.48375794987788     
  0.517264019680725        5.15681451430075        6.47418118567737     
   6.61502057668342        6.82720124115679        6.04482739709517     
   3.85061304846107        3.43594944687081       0.368778935853762     
   4.18781845647100        1.20296390635618        2.16595270206434     
   2.07175451160377        2.93231530750079        2.48923052094340     
  0.353508861600705        3.07119868508210       0.266428062055023     
   8.06420394669257        1.16865779643988        2.65968469731227     
   6.31835633011162        3.50010600420261        2.23304890391227     
   4.43046670910554        6.73863042782805       0.511290399971015     
   3.95932744222622        5.17244759299045        2.69615023124244     
   2.12550680659771        7.31525923968830        2.16904621884216     
   7.70678325470411        7.36219645867668       0.611899491959395     
  0.326536896325288        5.13671605496942        2.08783097825971     
   6.31874312300493        6.73345497920829        2.65793999551427     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.153041768353     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.370896038936452      -0.342087502643423       0.280115781056927     
   1.10733493125813      -0.853397520651544      -0.745059350176252     
  0.669012490788734       0.332284033820062        1.30985911161927     
 -0.211377004211386      -0.678216596935758      -0.507563604098268     
 -0.990313173658284       0.709388634227989       5.161991103183812E-002
   1.00038692659939      -0.330892979918405        1.56403321790544     
   1.50115172472984       0.327559371772996      -0.470678249239984     
  -1.65903652158229       0.775033660310607       2.777937119103807E-002
 -4.240487060237849E-002   1.48436699639240        1.18975178682534     
  -1.02977656112649      -0.427401804491119      -0.986855155723673     
  0.414357561099252      -0.793754989964800       -1.23101254627436     
  0.929920640016288        1.39897391220294      -0.757406307250471     
  0.324297604212326       0.510069227729728       0.236167739730420     
 -0.967715459859890      -0.948377842907509       0.607590984075503     
 -7.844049088524729E-002 -0.279822071898515       0.369306822833416     
  -1.51925028774838       0.519220798715843       0.803610544640079     
  -1.09855465981108       -1.27401511938312      -0.831556067216125     
  0.166409015438769       -1.08977644602097      -0.265539056975434     
 -0.806781303015355      -0.547723393410785      -0.986285762914982     
   1.08682925118436      -0.100596998461374       0.768726666543919     
 -0.162625339970832       0.277974500095391      -0.128284781971902     
  0.318030152909765      -8.544572164597368E-002  0.363977905874086     
 -0.253204521400452       6.993435618103806E-002  0.762460613533670     
 -0.361952921212045       0.378023914350586      -3.091403826320334E-002
   1.21313235999851       0.307480284766542       3.407271522114378E-004
  0.542396034197400      -0.829565915958903      -0.707239846833628     
  3.024757508162521E-003 -0.288739663273335      -0.113137135678440     
  -2.36655430014277       6.393147762134820E-002 -0.147951466723405     
 -6.219434976828610E-003 -8.760500821535706E-002  0.505506851397421     
  0.831142230075279       0.409497106398949      -0.450524467148984     
  0.449098160753895       0.644740944683270       0.477446281193066     
  0.210244632070217      -0.369984936671591       0.550498893862218     
 -0.281266477967021       0.457988693180739       0.266870265415236     
 -0.220876301076669       -1.00903039890957      -0.667442090818623     
  0.145725483345239       0.372020454439668      -0.416682903182281     
 -0.377974463608162       0.185221967352527      -0.174829051961054     
 -0.263466675320146      -3.021109195513083E-002 -0.178831128223166     
  0.439076280311070      -0.121958861701273      -0.894039856036527     
   1.06599388297202       0.754728831345837       2.902208015483714E-003
  0.645329772005003       0.507193610681922       0.564761759248834     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.80258307926522       -19.4987601164311        15.9443553561312     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.143887464633980       -11.9413362182116       -7.67896413647816     
**************************************************
     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
--------------------------------------------------
  3.890006304566013E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08317207519216      -6.778501873611850E-002  0.179072661475549     
  3.852841773087171E-002   7.94593252923637       0.107321014881113     
 -1.577507518423450E-002 -1.620555865176625E-002   7.76438009777878     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.05976798094504        1.12377230657195        4.15911552824324     
   6.06985179771581        1.29860048638595        4.41842103204753     
   2.03651189124055        5.13412642071041        4.05910934634103     
   2.29647207470485        1.48028795714160       0.473008860466670     
   6.30989979352941        5.12386417540467        4.38736892724493     
   6.20970048829032        1.38314856012168       0.182251933588607     
   2.21097004057511        5.30726409398402       0.459508477126096     
   6.60683154974791        5.16678089438413       0.526410417145199     
   4.20150204079079        3.27436700804437        6.17384099012078     
  0.349025684153118        3.24717791582896        6.13881039582253     
   4.06488492837683        7.19892161424465        6.47044594464379     
  0.198502260856327        7.12142737291154        6.39567588656452     
   4.25624471803031        3.22252493058875        2.34611650028957     
  0.147982026331922        3.21424084326107        2.23059643573670     
   4.30432681949655        7.15112582248199        2.42726316636069     
  0.224187443072113        7.22317326378258        2.29510948650588     
   4.80147387670584        3.23228049815147        4.36223234613729     
   4.30130689534463        1.21576330960215        6.56687929266437     
   2.39103120142751        3.06908530333233        5.86458276861278     
   7.97208769555622        3.39865939541834        4.37090086471975     
   7.95833922964740        1.32385425738454        6.13214934267085     
   6.09944126993119        3.42922212887288        6.58796913082456     
   4.14363930260077        7.62137147162459        4.40480387074142     
   3.91782491283995        5.29100201514632        5.88957616763302     
   1.98373104604216        7.44125481295990        6.91081981674767     
  0.723082531680944        7.12475297847745        4.48723264753651     
  0.533336750876943        5.18710272600500        6.47152999283740     
   6.64394753041239        6.84680704474854        6.08882619892146     
   3.77764029379966        3.46366155467690       0.384230036040931     
   4.15911792466954        1.22096591711820        2.16345583549677     
   2.06333535434906        2.95462223469939        2.46238319779442     
  0.348636881786251        3.02444211637207       0.299139699925701     
   8.05561027415071        1.21132114570593        2.64735263592693     
   6.36135104714220        3.55639287390603        2.24271563066949     
   4.46594915296343        6.73287894310926       0.533631185462955     
   3.92518004279099        5.16632513803674        2.72169964351719     
   2.15087533940748        7.32992494352180        2.19057422476066     
   7.74734962903499        7.40876799284398       0.550956067161390     
  0.312659118480300        5.14405517282673        2.10293708643791     
   6.27080918269515        6.73888964677931        2.66567888559699     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.028449709003     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.127099505563086      -0.478464674910910       0.252213648413039     
  0.965461279857377      -0.984422079454154      -0.733849075275090     
  0.677341120068310       0.198328328987630        1.46292948425125     
 -0.228454872144682      -0.917816828844185      -0.443588534217684     
 -0.987271262925842       0.566668919954972       0.111823901584135     
  0.826054816968583      -0.368409162202172        1.31332446730230     
   1.39885393786590       0.411495637546502      -0.357074029097297     
  -1.61181592793967       0.960630111248252      -0.110460562391978     
 -0.125980258430036        1.44783269920195        1.05159045366213     
 -0.716199851552611      -6.850976325802927E-002 -0.268974802545885     
  0.215383808796145      -0.926092830524674       -1.47667291412388     
   2.48067556566679        1.46458921118285       -1.11966755216414     
 -0.169905350302782       0.651582776098294       0.158208800243299     
 -0.251397349901871      -0.726720401045577       0.675094307029809     
 -0.255540759598166      -0.247477613272588       0.383832348740472     
  -1.17374409514754       0.457321527640020       0.449688673473825     
 -0.766906960387694       -1.22302683578956      -0.676118731377958     
  0.554545915450420      -0.304856979469368      -6.269686177644714E-002
 -0.909057072059581      -0.704539727891799      -0.763356263105135     
  0.732744525554072       0.126244251053958       0.516916810902457     
 -0.184586596432737      -0.202169345046028      -0.280074194684626     
 -0.135829304704101      -0.233039693653537       0.292920564883578     
 -0.280607324510608       0.251121906965520       0.413065935166797     
 -9.472349388485911E-002  0.462152372910626       0.416636323879374     
   1.20150222628839       0.217780319196968      -2.779267927660256E-002
  0.177156591670672      -0.358242172628730      -0.426239805291504     
 -0.174567232683275      -0.562593197874309       6.528016308307406E-002
  -3.46939291941506      -0.139322331399772      -0.750313605541718     
  0.494891938627341      -0.163496711891194       0.146120838185204     
   1.08192187815011       0.377841370534242      -0.410036209525060     
  0.208428613095319       0.510123734614249       0.655428755402103     
  0.126924635842454      -2.254498850264097E-003  3.073521276489142E-002
 -0.467757676681422       0.212991732879017       0.353401631887713     
 -0.856788179173882       -1.18295575677960      -0.610466300551148     
  5.901932034603224E-002  0.261475689341211      -0.160041053510943     
  2.469864371977873E-002  0.132595094246277      -0.435356573059026     
  6.343328375924534E-002 -1.018671437719878E-002 -0.201009925067428     
  4.278887544509642E-002 -0.136079423857372       0.323586060387683     
   1.10972794607832       0.609157527663908      -0.131765469664045     
  0.527170081668183       0.620391663566943       0.375140100163981     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.49170060225358       -22.2922885251612        12.9436385275327     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.11621831701361       -12.4277947888268       -6.42095198041321     
**************************************************
     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
--------------------------------------------------
  3.890006304566013E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07463464105001      -5.398292383356119E-002  0.179375956060360     
  3.852249633089855E-002   7.94693869868594       0.112677117195495     
 -1.578895878073970E-002 -1.621982111548327E-002   7.77121350548851     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.04527395864989        1.13404656408026        4.14794447534186     
   6.06700341086776        1.30789171236820        4.43247853461007     
   2.03602103181155        5.13151571586614        4.05888484350137     
   2.28555669167949        1.50161914480790       0.462239064479429     
   6.29155109906209        5.14368694014534        4.39722996761552     
   6.22225982795178        1.37784298492745       0.192264470820021     
   2.20572846494196        5.32109381316402       0.474014622874123     
   6.61165278863325        5.18077981994464       0.540290796551028     
   4.20143188849062        3.29938652141884        6.18368234361284     
  0.327962343937381        3.23602356304151        6.10740463761412     
   4.07067926570616        7.19555537544112        6.49130528052835     
  0.202157550998409        7.11401638167830        6.40887835980730     
   4.28615991680797        3.21976784054810        2.35622642894522     
  0.128123442974395        3.20598243034067        2.23460412507539     
   4.30227206449781        7.14672793778225        2.44179802710486     
  0.215440697974281        7.23858234686725        2.32161836815432     
   4.77680008446764        3.19671457283846        4.35109233201733     
   4.27165397058408        1.18806553094376        6.56484816632483     
   2.38531443315532        3.10966534022517        5.78420606591008     
   7.99966643003906        3.37249805466185        4.36650971418791     
   7.94421700388775        1.33580875249805        6.13493451718808     
   6.13442139201259        3.44885428826856        6.61014686404263     
   4.16850285730503        7.61256096654237        4.42240838853950     
   3.95351486380806        5.25277015466796        5.82160552435664     
   2.01847272195191        7.45013877224680        6.90779056226124     
  0.757572485481934        7.06929571843932        4.48539408751947     
  0.543273460530852        5.21046408521905        6.46872865278996     
   6.62706626223640        6.86190662332937        6.12736230537425     
   3.71023308495641        3.48700931001939       0.400209102291600     
   4.14016420964119        1.24384955471477        2.15669902245978     
   2.05744736656452        2.98489958215663        2.44557041303655     
  0.349082123076119        2.97681171646340       0.332267152764945     
   8.04098450043853        1.25428177112565        2.63920194282775     
   6.39067772290707        3.59280860547993        2.24810014110804     
   4.50933391698216        6.72916967226856       0.553439436925423     
   3.89124557711132        5.16091376986258        2.74121087508638     
   2.17665354700893        7.34197963398637        2.21127105909471     
   7.78965196309656        7.45012566945053       0.499364876196880     
  0.320131157591328        5.16267350736394        2.11651338543935     
   6.22770513077083        6.75248854557520        2.67780746005889     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.865663274250     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.153752655404337      -0.462379692624445       0.225475983119199     
  0.779702948975481       -1.13996053214906      -0.660149868444523     
  0.685345387005992      -8.002530006559233E-002   1.52315256265725     
 -0.116429352847160       -1.08248640786171      -0.310236667572235     
  -1.00962988146358       0.389109009101836       0.188846399048742     
  0.603553419912542      -0.372377121433775        1.06896396143953     
   1.28223413325852       0.451494842259551      -0.167758141561647     
  -1.52923556444978        1.05729995587010      -0.266605294420525     
 -0.430357168667476        1.17142197933554       0.772113518928677     
 -0.359475379273759       0.219283255231925       0.298918921934719     
  0.202868771997497      -0.994569256099915       -1.63274728387120     
   2.92143542800621        1.26577261087246       -1.91980559863366     
 -0.686717816664886       0.745348384315046       4.628044597783536E-002
  0.726608399023178      -0.440820124404732       0.741072094878430     
 -0.434183925298865      -0.142772211501043       0.373697418680096     
 -0.858434055696320       0.404797134105533       0.210151451480333     
 -0.367820601505747       -1.00154454131765      -0.520953878762329     
  0.855000462422941       0.291148899571955       0.163039398867591     
 -0.688156457846508      -0.817786602490955      -0.366170123411276     
  0.227807352361949       0.376492028137797       5.474419541537016E-003
 -0.199363862033898      -0.842064804563561      -0.365069820346007     
 -0.499757670341962      -0.313399632249419       0.185506419533739     
 -0.309749534437589       0.333798999827883       9.090266920591640E-002
  0.121255974459857       0.731243167480849       0.806493954239125     
  0.817836856388852       6.186041426482178E-002 -0.127489174346316     
 -0.291750253277132       0.203146018058071      -0.109670545049848     
 -0.330191199885850      -0.404505017810839       0.285220850213744     
  -3.20394435662346      -0.188392685806668      -0.913232999951534     
  0.917042442545910      -0.204806094213167      -0.209969569299612     
   1.26157047317270       0.291218476348982      -0.345891568304988     
 -1.344922106200522E-002  0.273481548218570       0.747156361407405     
 -7.057944103638261E-002  0.365381923936600      -0.173213228194594     
 -0.615714348780781      -8.833782815335828E-003  0.422715900119675     
  -1.47498510130841       -1.16859257923171      -0.522216481795512     
 -7.440996187191766E-002  0.201605634345721      -7.979102280806623E-002
  0.490641139656392       6.390792130476015E-002 -0.669652703265298     
  0.437205713523511       2.959720487010700E-002 -0.264285558110864     
 -0.240036138799428      -9.209495240994046E-002   1.46711404075875     
  0.897477729621441       0.201858079931947      -0.264477010140784     
  0.415536664979792       0.621536461880089       0.262822307111097     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.23342371590377       -19.2015936723483        13.1010405222510     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.24568555624966       -12.3793025701010       -8.62793861127426     
**************************************************
     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
--------------------------------------------------
  3.890006304566013E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06351719464655       0.367703912512635       9.446882991940297E-004
  3.944714060400228E-002   8.04200482173800      -0.115410561462923     
 -1.606213282626346E-002 -1.650044976270111E-002   7.90566783267605     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.08097075644535        1.23023584292236        4.29064538591447     
   6.05004812683700        1.25956239013085        4.23847692710447     
   2.11192790480883        5.38285055703880        4.03209671118598     
   2.54295930518615        1.51764753198851       0.321363508649588     
   6.13294963342563        5.48043000290862        4.07578855042773     
   6.38667317481677        2.01471727680119        7.83128369900030     
   2.44205990763426        5.59646122060254       0.239950448757371     
   6.56319513693998        5.80143204325874       0.132705090640521     
   4.23746462629104        3.64206219314683        5.96491270380098     
  0.290983733476985        3.39303689847977        6.10104793308866     
   4.01160024738608        7.30313082270273        5.95389782039243     
  6.841160668998486E-002   7.35124035466726        6.00915897428491     
   4.20975844642639        3.59878659315628        2.11739723623340     
  0.107172450517847        3.12743733711490        1.98906899142388     
   4.32521905729962        7.47689941881019        2.06138435300973     
  0.249749818520068        7.46409631850038        2.03213455077548     
   4.58534343826324        3.26432358817533        3.94288286137602     
   4.49343724767200        1.65618632906483        6.30255340120708     
   2.23983610046091        3.30828456224841        5.51080498489429     
   7.91353290696011        4.20202186352114        3.94015439531394     
   7.77523201237552        1.70761758244966        5.74569151093167     
   6.19448485295901        4.02748847764877        6.25971688678716     
   3.93399595648257        7.91329458457290        4.00899042314342     
   4.09761909635459        5.47886480692334        5.62633563261626     
   1.95601227187352        7.66274420517990        6.24526546647522     
  0.397711132384212        7.06259370108164        3.98157572089783     
  0.378710008908543        5.39166835648258        6.36148305911558     
   6.20797537813586        7.38704625058597        5.85696097423973     
   3.77104761422480        3.60971279144781       0.252832163890903     
   4.46710568854026        1.42895900644351        1.69351810727295     
   1.85895733382934        2.75377868752833        2.46945140647210     
  0.394256392126874        2.90684226685827       0.154430691142007     
   7.98152224013669        1.67773835225756        2.50535217321732     
   6.32386027217153        4.06222393655023        1.68189086227433     
   4.29604662623161        7.09669275774049       0.160944908099295     
   3.81180729128803        5.50720134746611        2.43704782952153     
   2.35135888598813        7.71081450588109        1.89586105406831     
   7.66306284438222        8.06148601111704       5.011817143927674E-002
  0.569769440673759        5.47674002315416        1.63497594162956     
   6.11701577783801        7.24196461004692        2.47264957947450     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.010344960392     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.07315672573868       0.710126105412588      -0.865527363027467     
 -0.439387545272527       0.419179757561098      -0.776699387178829     
  -1.45401508190434      -0.893614061845609       0.140203597572290     
 -2.413009191897069E-002 -0.385958620658044       4.105159724249906E-002
  6.392033255873572E-002 -0.300015322400509       0.144095308991823     
  -1.30575987892430      -0.848946137706996       0.587268704694087     
 -0.907554580802935       0.244520850311225      -0.436179523175187     
 -9.653506340102561E-002  0.877508176785433      -0.459342625085720     
 -0.107855930770175       -1.51112431334106      -1.733833932193221E-002
 -0.513434413174970       0.326437214747061       -1.24640444398356     
  0.984948633718712        1.99064147946633       0.849509191827772     
 -7.131966076645729E-002 -0.264596589975209       0.282883132035774     
  0.714178910529002       -1.46188732221508       0.262210892770725     
  0.296046045951560        1.31405492977038        2.49557244245535     
  -1.66807177565299        1.09582331558354      -5.283337367060414E-002
 -0.428612932570614      -0.263398139159277      -0.410012517702162     
  0.225270655133710       0.165935946008104       6.158296563185846E-002
 -0.266399121577267       0.786135362727403      -9.383892138389659E-002
  0.434524103774693       0.209663399968906       0.754767504095440     
   1.04705898333447      -0.631759931726235      -0.303854710099703     
  0.702363407483687      -0.442845928917493       0.219570259121954     
 -0.396059399214507      -0.382242448973843       0.680932350740829     
  0.836053073467090      -0.635697323516713      -0.413073749444939     
  -1.02211024017799       -1.40430422491759      -0.132679202495613     
  0.355944743033975       0.158292180046954       0.221361763067297     
  0.111964258728929       0.380114034422984       0.301426814876979     
  0.415468507682679       0.465435018839065       0.291669603338994     
  0.737795841623017       4.736660676832512E-002 -0.805995390809677     
 -0.143777089294493       0.753865846393862      -0.452302243281788     
  0.517008969953595       0.233418720340316       0.478885801172732     
   1.72092686038092        1.19569679435002      -0.708718450789392     
  0.578091303542921       3.113675523949821E-002 -0.259937781475259     
  -1.24172924531337       -1.38133239328570       3.730494886360498E-002
 -0.281778218810611      -0.716808590328759      -6.222242314915429E-002
  0.404083821947430      -0.211273946381819       0.112976059553627     
  0.400119532587862      -0.289901807290074      -0.331181110806846     
  1.093383876636368E-002  0.181179581371546      -0.485298463519435     
  0.954304592621043      -0.303902055793571       0.731869442410241     
  2.165266595073773E-002  0.535512776584450       0.120970310774366     
 -8.324431617145167E-002  0.218124007982587      -0.482581780731885     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.2500075581203       -28.9710989914664       -22.9059678242958     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.6117321481033        3.92642377129134       -2.87716730821335     
**************************************************
     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
--------------------------------------------------
  3.890006304566013E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05673425051092       0.353045019530641       1.799808352229560E-002
  3.942193020913885E-002   8.04104243806361      -0.105261059044900     
 -1.604690722968791E-002 -1.648480867729114E-002   7.89817390205139     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.09162348508352        1.23746788677707        4.29285859247675     
   6.01941653700811        1.22446806550030        4.26876543645134     
   2.12547375510014        5.37639237974115        4.02278809005173     
   2.53372567306387        1.49883140373569       0.324106574321845     
   6.11645401744043        5.49009080362899        4.10679784555643     
   6.38668206501625        2.00344098318844        7.82089353541321     
   2.44088298320062        5.57779353036644       0.265183595323822     
   6.55161321607453        5.78894661918336       0.151769084424995     
   4.23966711850460        3.64502974457596        5.97361953914579     
  0.267989048526108        3.40767538523059        6.10812792207077     
   4.00175023925231        7.33389636025664        5.95393675368849     
  6.759928130163569E-002   7.35797531944052        5.98784394822303     
   4.23581247499955        3.58053391262851        2.11739978845868     
  0.136479782323504        3.12772524423063        1.98962579179390     
   4.32569000188755        7.47958228419393        2.08717629349495     
  0.239299353499750        7.44123496856723        2.03224934641711     
   4.64720435674550        3.24120978038291        3.93157402651722     
   4.47141063698668        1.65062327894825        6.30337734569328     
   2.23039513164185        3.31588041077638        5.53075767597719     
   7.87874370037263        4.21881951587928        3.98359710718307     
   7.74755597601246        1.74365653733712        5.77776562811116     
   6.17844815817320        4.01790983936362        6.20936678913106     
   3.90521656979309        7.87117552183790        4.07199328093612     
   4.05504201622244        5.46828101259657        5.64055244986494     
   1.92298476760949        7.67438695204208        6.21726018577276     
  0.372690484275445        7.09928846292235        4.05623640629810     
  0.414178122527482        5.42171313785951        6.37283785065161     
   6.21354946423939        7.35283554004402        5.87466486748083     
   3.80905006863442        3.62354036565405       0.291361413337932     
   4.50065156868951        1.41200080439694        1.67752475093343     
   1.85394928932184        2.77440579688568        2.47281712849249     
  0.370816947836539        2.90384621978957       0.111841265431358     
   7.97675120550811        1.68358631084970        2.58554077666196     
   6.32643971934695        4.04859963085509        1.68063343381216     
   4.29406911919382        7.11768228552365       0.182350028032095     
   3.78741497415081        5.50175202534835        2.44760837089503     
   2.36096234689105        7.68247290386585        1.91458909517871     
   7.64747790854803        8.06201219058237       6.385029300271901E-002
  0.568864137831917        5.51401061179383        1.62352724596350     
   6.12171385870700        7.19015164617621        2.51556200177294     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.754937338934     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.38563560782784       0.792863929664619      -0.788089123581678     
 -1.333601806530012E-002  0.710423593723435      -0.963944666529899     
  -1.70486287020137      -0.749991957225960       0.480429324905181     
  0.206832326687155      -0.272711629174787       5.776497101272321E-002
 -3.275740999498176E-002 -0.622634524297808       0.161288991196100     
  -1.50407277071854      -0.819956084589033       0.823009456575266     
 -0.657085794218245       0.372912565126269      -0.677711313417615     
 -0.145705671034324       0.901955622875180      -0.487491761697487     
 -0.219866593041616       -1.55312314780759      -0.110512946289099     
 -0.413955055114348       0.454753189515409       -1.63103474874046     
  0.934248285076704        1.28659416849058        1.32857102627266     
 -0.107183079692926      -0.305223655152238       0.502736953677724     
  0.927979004005529       -1.28250425412905       0.590516315994730     
 -0.660802737220774        1.30617988272062        2.24423213326779     
  -1.52921385145856       0.816934599916018      -0.235122598518347     
 -0.390698333291153       0.364242128489628      -6.930138975725508E-002
 -0.146739754375181       0.158046192297554       7.582008176021253E-002
 -0.316024605274388       0.634708284589491      -3.829393560900115E-002
  0.562220295977396       0.111685146164210       0.620860839899190     
   1.55302464663715      -0.704849633601746      -0.269158987866937     
  0.729676529758411      -0.803242214978899       3.061294019135407E-002
 -0.410476172342426      -0.227838570857405        1.10647108589009     
  0.917806983598966      -0.485131746664575      -0.881519749905516     
 -0.943835977226515      -0.843737543071918      -3.046041583975512E-002
  0.741560445265905       0.385144097448218       0.497703825360409     
  0.192296368589951       0.138405983560832       0.250373320489579     
  0.185982215156263       0.304923074509524       0.363070646536573     
  0.489176008328471       0.126080645327991      -0.726452809971113     
 -0.385208354558089       0.514391298395911      -0.823323076400945     
  0.205066763998813       0.313753785672102       0.644512921476902     
   2.10512172742694        1.09734378091350      -0.719668985986312     
  0.925700314029689       0.152762090521604       0.193096482920280     
  -1.11829646218481       -1.59340135319997      -0.256381908186518     
 -0.128660638553628      -0.693226902059531      -7.105531684187807E-002
  0.313683337670720      -0.347817551110238      -0.170278090645130     
  0.580247329714061      -0.551730954589724      -0.386352924998950     
 -0.124008232650151       0.450955261558715      -0.418105275201139     
   1.02612021827249      -0.405281567492343       0.349805339726276     
 -3.248911144016804E-002  0.205581064981040       0.246000081055052     
 -0.222014250123962       0.654102820331868      -0.831101572704393     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.7877056239308       -25.0414885898073       -14.0348292247837     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.0276251288647       0.175137952379578       -2.81187230079340     
**************************************************
     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
--------------------------------------------------
  3.825878018464479E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87790302072924       1.850430004239063E-002  0.119646279485150     
  3.891353976530160E-002   8.02073124486485       9.723268110294629E-002
 -1.624900166287157E-002 -1.669241803251028E-002   7.99764334835850     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.76216770855260        1.32444618721583        4.20514049176406     
   6.13157656478321        1.38238868769776        4.07764160944329     
   2.03051518407543        5.32686453041701        4.28611862752877     
   2.27658919755040        1.40653572360599       0.253044470283766     
   5.91771313574520        5.20493642060429        4.44032488442943     
   6.33401532953920        1.57439389322669       0.353970618030067     
   2.33565029745666        5.27515833702462        8.04853414615686     
   6.20746166985727        5.74754393739642       0.538475665327548     
   4.29861147783172        3.15785647115376        6.27565377216724     
  0.235726846640095        3.39200637539965        6.18286988251573     
   4.27781059909270        7.47435272181887        6.36896102420502     
  0.211992659347277        7.34610225769777        6.29001783718947     
   4.04178879359900        3.29825967891816        2.38021283123502     
   7.87796892375961        3.56792135648889        2.39061437363512     
   4.24656467368318        7.48348647757093        2.41246043803875     
  0.262136772136443        7.46864938696307        2.15970543764311     
   4.80275204376318        3.07882190592211        4.58320235166261     
   4.65444643418120        1.30009888512808        6.68952254884997     
   2.31937996997911        2.84973390603274        6.02324848365885     
   7.82960492746442        3.61720030598408        4.38467353031435     
   7.75334504694056        1.54622805101506        5.99204873695085     
   6.26478009626139        3.68399863108725        6.62471387253185     
   4.09181879622755        7.67171955128157        4.25465655350131     
   3.77793614701428        5.36627649821671        6.08277875324812     
   2.13213816396739        7.75877041040428        6.60100265139394     
  0.757223756017699        7.23378952653831        4.24230954505550     
  0.624786923834333        5.18355828203452        6.28771771897403     
   6.29209278804566        7.05862889567723        6.15731895949062     
   3.80544831230498        3.58906080860372        8.07407218176853     
   4.34475513746783        1.50942787755878        2.14801517170063     
   2.05803624842021        3.10876943188241        2.49950460713296     
  0.463656132080243        3.32054210703173       7.139810485144979E-002
   7.68672608495198        1.35312660440725        2.41311143734028     
   5.95974570940932        3.60412357141828        2.27597232084546     
   4.38906495059106        7.17728437793281       0.325911801225049     
   3.97461471073110        5.22066875774853        2.77414507588266     
   2.32325466624553        7.85218919787622        2.02669994875505     
  5.034345488105411E-002   7.46067662926124       0.205833671070577     
  0.313135566819394        5.37601497617822        2.06172080516229     
   6.04913929036496        7.23407071848180        2.49209491310875     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.339515925909     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.69090001680643      -5.170701726711131E-002  0.146173299087875     
 -0.916922522553696       -1.31419027521182        1.34857598436650     
  0.768368728089831      -0.360425809451487      -0.510172205588756     
  0.496505426878090       0.568854520832022      -0.480427251735109     
 -0.308984316379012       0.712887755943063       5.824577107136490E-002
 -0.475167686114292       0.535194036236551      -0.791299226822290     
 -0.497481127869683       0.657500386485628       0.307085431165124     
  4.111552144451038E-003  -1.46019209321773      -0.704783229871377     
 -0.930223757149917        1.06164657626659        2.05908842040260     
 -0.653449335035675      -0.781869901253986       0.605155253020908     
 -0.654140218227074      -0.526113862286122      -0.755356557896836     
   1.44730077912993       0.354751304294320      -0.300308968750202     
 -0.401544094843415        1.64695403057744      -0.149110922422718     
   1.65757457393738       -1.05028318901417      -0.620779938152788     
  -2.10155288874737      -5.490779274398988E-002 -0.687196881082917     
  0.778656211710184       -1.51368293813156       0.900403075958030     
 -0.986839796821935       0.489854723028290       -1.96177465125273     
 -0.290384732743162       0.354999658803589      -8.273859165557719E-002
 -0.962741489624302       0.297495047135477      -0.715411458859029     
  0.251827212632063      -1.135807633848670E-002  0.377952986377060     
  2.206781289682695E-002 -0.493649861883626       0.166772696944747     
 -0.272917529276309       0.611209699782408       0.637504830018317     
 -0.150075066023111       0.357325584721802       0.846259303149313     
  0.449245102790652       0.185407199987763      -0.610489940744686     
 -0.230741814173169      -0.227585292102423      -0.231318528535154     
  -1.26895724024635       0.375973643180795       0.484056300828005     
  0.605666337803308        1.01396819104408       0.143681565722233     
 -0.366817815009977      -0.586669983965685      -0.303893814011977     
  0.570745862342315      -0.798419419860895        1.28007378489609     
  0.630463164812147      -0.844558600146443      -0.836983946649538     
  0.201489709150587       0.105782630718561       0.122525918170896     
  0.211948093895250       -1.08612083455467       0.389128275258352     
  0.757552680626992        1.27561092684820      -0.369103454834032     
  0.978043005524537       0.148352574466980      -0.839487571075004     
 -2.932340110698214E-002 -0.398591062380790        1.11470863048826     
 -0.320477035393894       0.342979956463585      -0.199799955817870     
 -3.602911340582845E-002 -0.671451335258607       0.442043411143823     
 -0.705355974855401       0.607482055349924      -0.403344364379427     
  0.162655195392623       0.957437713313119      -0.179247213480179     
  0.862706895307119      -0.433755359402631       0.295925648841207     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.24746028223318       0.501705056312488       -7.62319125556400     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.30376749980965       -6.77739715428381       -9.56078533432578     
**************************************************
     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
--------------------------------------------------
  3.825878018464479E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88626658519104       2.028065187579421E-002  0.114780764180583     
  3.891767475032394E-002   8.02148834390327       9.701340622738167E-002
 -1.625774493635962E-002 -1.670139989976462E-002   8.00194672554234     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.78303361394331        1.32434918525599        4.22610316358176     
   6.15490377117498        1.40183855315979        4.08088160291836     
   2.03201312118366        5.33095221093403        4.30794458726968     
   2.27774466661433        1.40494731836164       0.239480001497583     
   5.93444154983076        5.20085245410567        4.42264054621370     
   6.33175166005637        1.57241826813561       0.351201839225844     
   2.33239063314368        5.29486446272889        8.03407484848973     
   6.20529389714696        5.73876675707793       0.536962307524317     
   4.29522255972936        3.15031382181956        6.26944060535010     
  0.227705426396498        3.37833437520106        6.20062822735370     
   4.28150061338953        7.51786770893128        6.36898796264867     
  0.213464891116753        7.36765586151447        6.28659192325302     
   4.04568931384656        3.27307322189338        2.37484690228927     
   7.88744298614068        3.53906976138763        2.38718438925678     
   4.22358656449130        7.48387502828647        2.40750983389783     
  0.241071782278441        7.48754406030930        2.15799922173411     
   4.78542841977811        3.13336167564350        4.61736530080502     
   4.65403283485891        1.29325862694483        6.70970551582939     
   2.30607074916176        2.83221034598462        6.05811403844712     
   7.85052680876158        3.60459395117431        4.34859472704075     
   7.75919593323498        1.55722873657950        5.96030426223858     
   6.29206252051637        3.72538709461595        6.60305905089471     
   4.07130461734807        7.70538477938930        4.24230300780272     
   3.76636879362864        5.38534514142304        6.12863246639095     
   2.12497493702874        7.71209821972685        6.59506300662279     
  0.727162749997471        7.22491499733392        4.23426231063032     
  0.593002592032960        5.18295807009364        6.30559820666933     
   6.30783021409502        7.07924667788844        6.18097983760240     
   3.80573323106229        3.59950078712795        8.00804364349032     
   4.35229441010225        1.51677769594404        2.09871249683541     
   2.08726638999217        3.07212282977351        2.49449270745975     
  0.449530893977480        3.30726488827983       5.036351739928003E-002
   7.74999518713631        1.38230446432977        2.43735127734754     
   5.93807742934049        3.61277016885583        2.31594916669541     
   4.35981413667362        7.19592651406561       0.337230203587172     
   3.97854013382625        5.22612707157607        2.77719851631696     
   2.29439082190277        7.88658283637580        2.01383058591105     
  6.797638774532712E-002   7.49271948432718       0.189243673933964     
  0.308808002034344        5.39158540255058        2.06345954304042     
   6.07881676261553        7.21918228580133        2.49841535813506     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.030121604097     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.56356357804354      -0.165870879622079      -0.120524456466001     
  -1.12316461461974       -1.05628546186295        1.21752197969357     
  0.700877668431404      -0.310039932415329      -0.559136646362297     
  0.483064713436018       0.617231177288694      -0.414383182810094     
 -0.189712691536381       0.890958531673539       0.171523076918582     
 -0.409272673988857       0.426716198929961      -0.692024550247043     
 -0.463508468345772       0.649866284332264       0.447653670271159     
  2.507172691333480E-002  -1.18968764933380      -0.778981943343322     
  -1.09759267179034        1.25384687841641        2.78680305396859     
 -0.519347866398971      -0.325088931508345       0.154822403159160     
 -0.634536501232599       -1.16664125311649      -0.674073611780082     
   1.32140322230675       0.117632151559207      -0.316508314271527     
 -0.653741482209153        2.31655029873006      -3.220843325908133E-002
   1.72822046290887      -0.442567330315737      -0.764304659106121     
  -1.48315997608637      -0.145399695122214      -0.791917734764599     
  0.901719973308153       -1.60399630376150       0.872436127173659     
 -0.453959572426943      -0.206231361130211       -3.17049850368295     
 -0.178916015385027       0.568039264342605      -0.203329694882487     
 -0.999159329124314       0.279303823150328      -0.956074248240488     
  0.253432423626921       5.991276323328924E-002  0.795015003922222     
 -7.307395122653720E-002 -0.643771012732886       0.260134080543043     
 -0.515443333770490       0.335762583868241       0.704843014492207     
 -0.103316810188943       0.409962903878277       0.867739532383126     
  0.497145110372656       0.400555251726338      -0.989967559638593     
 -0.124488552178406       5.192722966489282E-002 -0.272375553117778     
  -1.08265741388547       0.477614817520329       0.590469861827431     
  0.768187894393595       0.904886072905478      -1.268032985158391E-002
 -0.660966439890293      -0.559200353400821      -0.373903364085205     
  0.545357536278463      -0.750449282321087        2.12501499710012     
  0.838471382111476       -1.17522972493618      -0.779101355384601     
  0.197445653617074       0.196972145306153       0.103262979242627     
  0.134463106588346       -1.14395461553145       0.807789569684508     
  0.250759446302870        1.00908878815643      -0.472766032437294     
   1.26202780035876      -3.476548804355745E-002 -0.980164173361921     
  0.184623763868678      -0.496041312379229        1.14344384715417     
 -0.440389199706160       0.264688492814140      -0.192523489147206     
  5.524881673851365E-002 -0.890178027417426       0.687247167260550     
 -0.884890104802398       0.608299977653690      -0.134304349867342     
  0.104595621187258       0.567440111676594      -0.258491448042558     
  0.267043896378634      -0.119474871759043       0.225684485217103     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.12129447162977       -2.39246462106832       0.418245869540514     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.23812973478352       -7.61730750406306       -11.4058072619996     
**************************************************
     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
--------------------------------------------------
  3.825878018464479E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89478185100558       2.328500654108223E-002  0.107861574765765     
  3.892737303328521E-002   8.02307849435447       9.605151478208759E-002
 -1.626852575387186E-002 -1.671247491325713E-002   8.00725296744272     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.80682579809885        1.32521251060688        4.24626464249824     
   6.17557196165172        1.42026136441308        4.08403852559485     
   2.03372292922093        5.33536075965301        4.32785743732777     
   2.27889655081067        1.40494930474137       0.223956218229404     
   5.95033423222450        5.20057074778540        4.40416701607955     
   6.33023299271295        1.57174599971088       0.345572674742134     
   2.32849185738593        5.31610645787676        8.02190817640995     
   6.20447360915442        5.72827867002663       0.532191326076857     
   4.28901686665423        3.15181924782254        6.27322574716842     
  0.218779093088538        3.36189827813687        6.21660298307691     
   4.27826640402569        7.55566689064222        6.36438335621351     
  0.218744934501565        7.39029923957225        6.28078890724337     
   4.04917647994754        3.25805682397135        2.36800715334878     
   7.90573314240975        3.51009962176877        2.37606899568321     
   4.19446254004512        7.48520316698712        2.39665337712595     
  0.226391872208392        7.49921163696470        2.15981325040196     
   4.75931400033273        3.18517316732232        4.60622904327608     
   4.64810153775535        1.30206503411666        6.72625179323564     
   2.28380138745899        2.81986374730885        6.08295143283906     
   7.87374869218108        3.59712818045996        4.31643963371883     
   7.76328740605948        1.55572443447889        5.93182814472638     
   6.30303614652037        3.76505052195045        6.59193910510017     
   4.05054784469792        7.74452483018802        4.24507676691991     
   3.76158790479770        5.41296270028878        6.15924641009961     
   2.12216961012522        7.66785922813261        6.58264245047993     
  0.682714427506945        7.22492392267049        4.23295582882583     
  0.569813694119744        5.20231291644158        6.32497593367255     
   6.30635094943153        7.09554844912281        6.19948993257956     
   3.81486816323475        3.60005423352936        7.97647589450558     
   4.37150108557733        1.51348945719762        2.03714627586166     
   2.12546897215523        3.03583324919731        2.49307887234954     
  0.435690855764968        3.27702714995066       4.902964222612619E-002
   7.81719156278908        1.42434903119770        2.45281140314587     
   5.93437148108106        3.62496991532858        2.34239187237086     
   4.33499023601389        7.20949744346428       0.359653511120893     
   3.97966213022717        5.23783926067487        2.77505896993156     
   2.25763723230994        7.90874085445048        2.01241144189534     
  7.553102549996699E-002   7.53472902228042       0.180426142238909     
  0.303811508844294        5.41847515640740        2.06036210956616     
   6.11804663528433        7.20734025549410        2.50510246379414     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.049987140570     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.42032913784953      -0.282981931343453      -0.422527067292033     
  -1.22625343548564      -0.878470725860894       0.988275412905699     
  0.610804358146792      -0.192691663745567      -0.605909117002222     
  0.485074365040377       0.578615110348914      -0.215836973936649     
 -9.191494694208116E-002   1.03179120341561       0.217569266335403     
 -0.391866438382066       0.298661818917268      -0.550901152576209     
 -0.390615612991503       0.613185362283457       0.571621642271936     
  4.868070989735457E-002 -0.926825530547927      -0.778077329716104     
 -0.889885537440664        1.34409521865317        2.29287763459130     
 -0.403817564868923       0.216035464779696      -0.100049208453964     
 -0.539634725796110       -1.62098933668900      -0.575740876301596     
  0.849154510140612      -0.144391675578207      -0.284729680389645     
 -0.573957844847174        2.51529861718389       8.633813059120674E-002
   1.74101549253531       0.152520330020732      -0.861118031586765     
 -0.890642911190754      -0.191866080316402      -0.623514830815215     
  0.989254114832074       -1.48800472388554       0.847602729908200     
 -0.346551994180678      -0.667640275033099       -2.98999774148004     
 -0.134108120629149       0.599685108252088      -0.292779104817176     
  -1.00301208537779       0.340069599713801       -1.01964093266326     
  0.250297838093995       0.146787256118221        1.14147759552033     
 -0.115391148618318      -0.562118975316544       0.358177628590923     
 -0.521980497242937       7.045492752042469E-002  0.635905829325518     
 -6.757678427067153E-002  0.416860048818975       0.578349403821194     
  0.475243468401846       0.430669505718960       -1.16994277788373     
 -4.647988489138379E-002  0.310439336747004      -0.241614168719501     
 -0.832032342058779       0.495833542754268       0.629748591592545     
  0.835648798592683       0.442611207885289      -8.227046077064790E-002
 -0.614766599176935      -0.464658518677373      -0.341704681927014     
  0.401294118916972      -0.579883345431742        2.62058561914120     
  0.892903792259463       -1.15457084246212      -0.674780923082341     
  0.113345522434410       0.312858873804876       8.760116082194552E-002
  7.149368327922460E-002  -1.06344585995201       0.922113917497900     
 -0.239224870190956       0.547488319545585      -0.465009898268386     
   1.33648772403363      -0.166494886964586       -1.12973826159815     
  0.264398038183718      -0.553692488011284        1.04482869528515     
 -0.536464290614545       0.241940755462250      -0.207341800693658     
  0.143989586766113       -1.00809041614685       0.780669159471724     
 -0.932664921267593       0.607358127000569       1.330385568530804E-002
  0.124085673885564       7.681917240257168E-002 -0.322272961681401     
 -0.288820425341077       0.150724609308497       0.153085901633836     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.3554012727930       -9.98975773777378       -2.65617068993853     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.19560470313142       -8.61810958671057       -11.1610243669075     
**************************************************
     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
--------------------------------------------------
  3.825878018464479E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75052405295185      -6.040246525622609E-002  3.834219080380061E-002
  3.898491418593235E-002   7.92308688185527      -0.173599924394349     
 -1.657147633232537E-002 -1.702369266481610E-002   8.15636309477923     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.90689845340085        6.99844542745467        3.74331531487218     
  9.069319247606922E-002   7.21619223924149        3.32393941926548     
   4.16841311942071        3.12329970955280        3.69856872653913     
   3.89681621342163        6.72970034403818        7.75065613581254     
  0.110268398111690        3.24824474643048        3.51746472590561     
  0.225446502658949        7.48809177108988        7.52611459047945     
   3.93691468262313        2.86540286439673        7.65508241407893     
  0.120396301631761        3.25304853684692        7.51622829433274     
   5.90769543414456        1.16000627521297        5.67397449816913     
   2.03528200572370        1.24040268044362        5.68963231899615     
   5.85294142897800        5.20260287982121        5.46966714905525     
   1.79365917290483        5.28053832222422        5.50426957415149     
   5.91788207518959        1.12846948972694        1.59429522970585     
   1.92513884826693        1.24051721374012        1.69796080380557     
   5.90117833903638        5.05041438044512        1.54822356507399     
   1.79004194561775        5.23484251917001        1.37652428145381     
   5.48482077583624       0.998889158918491        3.77839105977146     
   5.63862223731850        7.14665310980938        5.57870231785222     
   3.78413060857247        1.65280088296240        5.73584737828571     
   2.28653560862211        1.10076619537534        3.78719764750828     
   2.30849834887718        7.25879256369065        5.96901510260413     
  0.178899818079716       0.934372214377943        5.39553447865628     
   6.22367717444095        5.37332507377768        3.44140477578414     
   6.05082900722212        3.26807266604127        5.19852771860437     
   3.82176569766739        5.26063269163246        5.26183136126270     
   1.56310178126967        5.63403493537054        3.56170587699911     
   1.77849360685299        3.34706135926761        5.41479600044438     
  4.439593940515525E-002   5.46935760910825        6.05004616913751     
   6.32688659784882        1.45447047825648        7.55525018434577     
   6.24160576224164        7.22729070824505        1.17823103068082     
   4.05703849038864       0.990314650628032       0.752420153374225     
   1.57774421762005        1.49225413086640        7.65350550664811     
   1.62262540425205        7.26293274675958        1.23736543163357     
  4.459641763033089E-002   1.45140294364454        2.16463041097245     
   5.61476897216160        4.74391050431406        7.80340721137093     
   5.57873668033526        2.97133172340771        1.72305326523572     
   3.79686714096739        5.39612804034628        1.80154270309135     
   2.11010566442495        4.84129414401622        7.70110894970789     
   2.33229728295649        2.98763293933383        1.74440740287517     
   7.76109767308816        4.81498940683258        1.32583649301821     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.748079427474     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.755821317678483E-003  0.636177886571436      -0.393650591236347     
  -1.31218984868476        1.49580402546969       0.235973640556293     
  -1.65462943481966      -0.141162001909875      -0.451754023132538     
  0.857656771767315      -0.159381517213893      -3.131183699863135E-002
  0.536875596239660       0.660187800647290       0.494558019228068     
  -1.21250767005226      -0.784018360224239       -1.07045951492991     
 -0.194536090325072        1.42227882473438        1.38448811613867     
 -0.448922354808577        1.77063271089678      -0.483747092133414     
  3.778620521540643E-002 -8.533110483466244E-002 -0.566736117908683     
  -1.39515380061360      -0.240916295400221      -0.552695730205434     
  0.942325351485945       0.562444841467621       0.684129008978393     
   1.52768414679305      -9.156407436402635E-002  0.865042617420776     
  -1.09858421207395       0.366912167315966      -0.342715430900073     
   1.35560996456747      -0.350991107984910      -0.443537227085871     
 -0.850205162901786       9.257243167457749E-002 -0.716624715721725     
   2.20182739464016      -0.575134272782929        1.31642524595175     
  0.221367292782252      -0.130051639904745      -0.756289477249830     
 -0.164183486597612      -0.755674928520662       0.796856286887266     
   1.73055548782610      -9.536759615653999E-002  0.467825333950741     
  0.208224585672384      -0.710869433052082      -0.621961655435027     
 -0.269415601334987       0.445472734513237      -0.284423935506568     
 -0.403482302953968       0.202548989041174      -0.299416961121183     
 -0.720654004156286      -0.404242773532773       0.596213135624195     
  0.249436313562019       0.169138389966581       0.663726110273877     
  0.741921589266240       -1.24585113800967      -7.599239381909022E-003
  0.816878694419784       -1.21476594920696      -0.335565321595498     
 -0.748629632160170       -1.00039593403559      -0.334904841001387     
  -1.35753160318825      -0.159245668846503      -0.745722491772005     
 -0.375274876116184      -0.322602607615658      -7.577290240383813E-002
 -0.111781570423902       -1.37747179650104       0.206260458664718     
 -0.375789311437216       -1.10262935220525        1.25078000971770     
  0.740539060582347       1.638821281055877E-002 -0.209022038791706     
  0.591698694164121       0.421166570974444       9.240247991266026E-002
 -0.363510183327418      -0.311892499770640      -0.883405086017377     
 -0.650800406847645       0.460433706504491      -0.621882336770738     
  0.245339042764231        1.57745301883258       0.666470517931905     
  0.533282510593229       0.451359618841321      -7.848413278703049E-002
  0.709630314570964       0.394304809947495      -0.125058140876077     
 -0.133010798480487       0.916893417775910       0.527363563405592     
 -0.420583622242648      -0.799524456858840       0.173661929632071     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.1254508664109        1.55496854144850       -43.1299244388711     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.08615529720957        8.62290061073072       -1.79275623048299     
**************************************************
     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
--------------------------------------------------
  3.825878018464479E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75307592750912      -5.835495579134978E-002  2.383102853106876E-002
  3.891632396882527E-002   7.90524491191804      -0.182706559516522     
 -1.656938274716373E-002 -1.702154194805612E-002   8.15533264696540     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.91213158361936        6.97421026290015        3.71983695567301     
  8.808284074964672E-002   7.19128510676044        3.29725881855148     
   4.17148237890851        3.11588159158262        3.67287905745009     
   3.90049100538371        6.71397868960689        7.73031155721263     
  0.111073156903381        3.24956890984226        3.50959982414296     
  0.220192307825421        7.46237559550982        7.51460969514434     
   3.93699148814538        2.85425790523724        7.64350241251008     
  0.139141937076765        3.22795397423002        7.50921378510143     
   5.91595492335889        1.13682908498174        5.66030476125801     
   2.04941925041444        1.24773598024977        5.65769445287959     
   5.85636370923825        5.19595223633795        5.49410144892375     
   1.78806921856696        5.27747581765311        5.48677184565335     
   5.92116484179662        1.10393082236293        1.60155278463615     
   1.94992794501410        1.22272952403000        1.67838297900626     
   5.88496365806085        5.04152602112586        1.52483852554972     
   1.81302075792325        5.23652636680429        1.36515095070828     
   5.45085818565633       0.944960252147954        3.77060641683972     
   5.67193239470225        7.16955617078290        5.53092560848913     
   3.77320954406941        1.62816888751235        5.68988590855671     
   2.32957224472228        1.13761826422731        3.76121364837496     
   2.33455926297225        7.28073077931926        5.96437524258459     
  0.186825406951358       0.973432808762918        5.40641042171656     
   6.21984323752405        5.36945064795723        3.45910389259580     
   6.12799510635632        3.27213528292238        5.15569511611583     
   3.82371575459593        5.25000850072210        5.24858050983366     
   1.53623974067313        5.63045816195851        3.55101430778554     
   1.74214765156232        3.35031166082173        5.37702217252228     
  5.797916867545932E-002   5.43606380453553        6.00116899935149     
   6.27470260516821        1.48619016816488        7.57393455367657     
   6.30616617552852        7.13222993606478        1.15665554623142     
   4.07707262500160        1.00044902956962       0.729523294554297     
   1.65001396278761        1.48846857536012        7.69462725084780     
   1.67038807768150        7.22899437655585        1.18741488895060     
  4.820562345475676E-002   1.45395985267699        2.16202144633165     
   5.60689739918899        4.75717164389044        7.75006560722964     
   5.57974453204481        2.92649991435239        1.70074014858788     
   3.81566679812212        5.41798175621069        1.79226229236766     
   2.11134934209814        4.79721220700870        7.67403817414134     
   2.38855089084628        2.96200960191773        1.78475931533705     
   7.73220831001544        4.80112433577938        1.28451332547944     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.574186227961     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.373431810120284E-002  0.707132277954176      -0.313473233368020     
  -1.59061959285171        1.63319530021083       0.298596410316386     
  -1.48996165766873      -0.183310225109975      -0.353290085049307     
  0.779504046243133      -7.921504987278691E-002 -9.397134747807021E-002
  0.632381308509968       0.774651170164677       0.423937173080196     
  -1.01001948749513      -0.647670302349648       -1.12189429620284     
 -6.496614989647208E-002   1.36347464388295        1.21189885016716     
 -0.554161257690585        1.69113247440166      -0.567099952183506     
 -3.432302562998082E-002  0.495414887258154      -0.497105700131015     
  -1.62703595533765      -0.288308173367353      -0.382083814376742     
   1.07460048495333       0.381362931775645       0.369926730468750     
   1.85006668581416      -0.213130679007707       0.803069595323390     
  -1.00083130413194       3.988165062065906E-003 -0.582259691432504     
   1.33123651382451      -5.476282923544120E-002 -0.321526286121602     
 -0.498518081565006       0.246414373537474      -0.616970197460594     
   1.40311350040987      -0.917305910073426        1.16949479446644     
  0.480031606352330       0.160866106848821      -0.957089128344493     
 -0.225386418512413       -1.42972610154218        1.11282108564462     
   2.25593502862205       0.377418278170926       0.828703350628583     
 -0.131824722156292      -0.946304887432278      -0.650953036819240     
 -0.464060723217004       0.113302050179304      -0.396108215986134     
 -0.357136968041044       1.961445573042003E-002 -0.259752957576887     
 -0.736377428725971      -0.399110544335592       0.239916418742513     
 -0.356962393920614      -3.849740053201857E-002  0.893515769413474     
  0.691607159445806       -1.21890422379514       9.446915184644553E-002
   1.18262031636234       -1.34203820022746      -0.266468370072195     
 -0.438930802033818       -1.07073429303267      -0.206154014041829     
  -1.66208959539210       0.214732590562897      -0.299286471968585     
  6.825495305125040E-002 -0.608954032301999      -0.523905970290495     
 -0.510103531626191      -0.577564240862942       0.285168594880402     
 -0.330021168858619       -1.57418120149379        1.44748650827637     
  0.181518413567418       4.770150261967031E-002 -0.448732262118384     
  0.418559058371025       0.577048922467987       0.158191423157716     
 -0.283970941831724      -0.599521235498599      -0.995352202660102     
 -0.663478527565887       0.393832553336010      -0.636636593545903     
  0.146038300472941        1.98333240850222       0.824926102062991     
  0.572383113295766       0.240949132256309      -0.175512804998241     
  0.768534470924945       0.505683225134307      -5.773072470372280E-002
 -0.216684743780736        1.05218534587833       0.317537416813813     
  0.327268976629358      -0.783528356610877       0.238993047718328     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.8670979819858        2.87293227771219       -44.7480696186902     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.80664241852635        6.99470933729939      -0.860922651551135     
**************************************************
     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
--------------------------------------------------
  3.905498171738952E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75829673858081      -5.560477888107895E-002  7.513816024829962E-003
  3.884410440793085E-002   7.88575676605119      -0.193988567950697     
 -1.656751482648156E-002 -1.701962305390449E-002   8.15441326961452     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.91878134315108        6.94919653053190        3.69234348368466     
  8.327922616551392E-002   7.16723536199167        3.26878382329826     
   4.17266476707036        3.10673241361373        3.64336610167901     
   3.90700427531568        6.69747071276971        7.70590769004043     
  0.112228808467539        3.25335550761460        3.50078013633926     
  0.212380643735969        7.43282717556313        7.49875585918737     
   3.93831451524988        2.84456885308545        7.63425942835676     
  0.159593537703578        3.20404336027528        7.50102219431203     
   5.92761192931457        1.11472655862887        5.64184932288073     
   2.05627756931427        1.25638252682654        5.62049014840695     
   5.86501502423010        5.19209032926535        5.52508075060964     
   1.78957408380490        5.27246469574021        5.47080293460377     
   5.92017269254662        1.07874073542534        1.60781847280510     
   1.98207694091595        1.20268219913555        1.65671730875640     
   5.86623084623285        5.03465640372547        1.49800465977786     
   1.84784507468102        5.23463582546648        1.35948381915994     
   5.42609415429544       0.885896348014212        3.74562139199724     
   5.70506232734635        7.18519590472736        5.49692913371564     
   3.80630061978601        1.60983386159838        5.65877444805668     
   2.37467563239215        1.16047301546251        3.71403917411228     
   2.35772409939995        7.28822624547820        5.95253952517232     
  0.185217112835111        1.01400992517267        5.41394681057923     
   6.20341901348852        5.36007470047682        3.47653754373903     
   6.21106365765449        3.26637942984615        5.12001140999971     
   3.83414132139299        5.21536649364521        5.23386349678037     
   1.52391518231088        5.60335801163082        3.53498824375693     
   1.69583739410866        3.33995261382989        5.33015640220571     
  5.539483404637641E-002   5.40231899391959        5.94570132196348     
   6.22428934994103        1.51648236197709        7.58971400289244     
   6.37445755853080        7.03655643610766        1.13485618737705     
   4.09301163096290       0.987661835051573       0.728705516974690     
   1.73453137376817        1.48582048706436        7.73685899079269     
   1.73286981069159        7.19297343501069        1.13333092876402     
  4.686640981194510E-002   1.44724682687716        2.14234759459220     
   5.58546044994424        4.77691030860304        7.68611390845556     
   5.58883088391325        2.90226445767094        1.69022894061670     
   3.84714511113669        5.44755392399425        1.77930118087537     
   2.13226715556001        4.75865908310471        7.63627715647278     
   2.44961807466379        2.96514638952107        1.83106105125037     
   7.71421888660693        4.77717041474747        1.23956163717396     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.489870182959     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.110203092785299       0.754588655400006       2.209761832728041E-002
  -1.69080558579146        1.56048995516267       0.468875898410784     
  -1.24732023194211      -0.237336514587197      -3.723071761654598E-003
  0.749154434004808       9.192264401897794E-002 -0.372958028696896     
  0.625029778602083       0.786209475304960       0.304145569384724     
 -0.740448169768099      -0.495312347150242       -1.21850718209954     
  7.029347454238760E-002   1.14026416734378       0.980913827453418     
 -0.673137413952466        1.47020721311680      -0.762500768251541     
 -0.157572115121005        1.25608177419203      -0.429601738376912     
  -1.17374060318426      -0.119301195793898      -0.166794044557479     
  0.951819278139977       4.315298367257784E-002  2.014831561138776E-003
   2.02425140815204      -0.429723708984893       0.736630553401737     
 -0.885071326005881      -1.790203591125580E-002 -0.745963529825637     
   1.37778909809413       0.586711924574882      -0.122360215203339     
  5.270138770805975E-002  0.267053834057816      -0.621669365465013     
  0.836045107538362       -1.33018825435378       0.883406490371053     
  0.791459944099290       0.448682875835276       -1.15292430383136     
 -0.233603696851097       -2.02130907219731        1.36090387447501     
   1.91985760607605       0.531519893221404       0.887226086023544     
 -0.411453501348570       -1.16287951635849      -0.429729679522618     
 -0.651934440573357      -6.550944175329368E-002 -0.576364844867351     
 -0.276799054427436      -0.230007519151894      -0.200391241335145     
 -0.629750183610924      -0.220406408238346      -2.979746651939584E-002
 -0.954421242061654      -0.210240765392644        1.16018328439525     
  0.805899716082898       -1.07689637738672       0.163056561112902     
   1.29333867602754       -1.19753369421211      -0.339369389153952     
 -1.940526512648190E-002  -1.13457347142490       3.768245454650771E-003
  -1.86180893461143       0.625250533409035       0.168532750356645     
  0.512770832774706      -0.833963583875600      -0.853195863221155     
 -0.868947224620797       0.110790207517936       0.282672000100471     
 -0.234935417688193       -1.70608716531432        1.63659606015151     
 -0.464536245968313       8.179573055174476E-002 -0.670477829329541     
  0.127406063931666       0.709099622492015       0.186610254930420     
 -0.137782184065930      -0.816178634374313       -1.04294415690932     
 -0.533242759223098       0.248300361474888      -0.542923215421527     
  5.433077476147026E-002   2.09610648797021       0.875561832209407     
  0.698361830414328      -5.450808100057467E-003 -0.297847379314274     
  0.640246767071194       0.603730322651789       0.200394059969106     
 -0.472799481358787       0.754308349141342      -3.019648670463471E-002
  0.639790648966146      -0.778034653840404       0.323313673255398     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.4750436329212       -6.36416945182798       -46.9932465547346     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.32626448791436        2.09807599508870       -3.45019403558596     
**************************************************
     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
--------------------------------------------------
  3.905498171738952E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98650023529447      -1.337426521051714E-002 -0.122349690568019     
  3.921610231049943E-002   7.95255289725931      -0.216887630142777     
 -1.647099882107238E-002 -1.692047323880449E-002   8.10690877642148     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.18679443858951        7.00678875148863        3.51554765736695     
  0.176699267313439        7.30410798317832        3.07715127294658     
   4.05298925173483        2.97619434196851        3.59717536873777     
   4.15451489377739        6.96104416290795        7.54119853699208     
  0.172251547399983        3.38373473068656        3.27910658639816     
  8.505103931918780E-002   7.27676422833203        7.15461112292991     
   4.30215277851424        2.95419888034821        7.80986931282320     
  0.228256273419954        3.25240925880399        7.29308142452686     
   6.11456241977533        1.09907412701742        5.42801694532599     
   2.20513274948174       0.906101506896098        5.63963052084846     
   6.36184939411214        4.99100605163812        5.44907306111284     
   2.21165349315761        4.88791558329227        5.43538244178946     
   6.23848147111232        1.20455010685381        1.35179905166166     
   1.96433100895921       0.954653775356298        1.42903199578643     
   6.26841515896113        5.00645805864094        1.27771055922710     
   2.22862059667023        4.96375437497008        1.36612767345610     
   6.04857755080157       0.687083802040366        3.45458275963334     
   6.18301853757544        7.11567374697050        5.39844135594994     
   4.15845616261070        1.30030295934886        5.51527560618921     
   2.25935344321634       0.609407024707010        3.64533849078373     
   2.72457718747868        6.92623697183579        5.68055388045932     
  0.109221584852944       0.657772018324762        5.54307379506455     
   6.71818017862286        5.39927997127968        3.14407952178273     
   6.59900545872961        3.07832092768859        5.04064338804767     
   4.38805548769083        4.65533769197490        5.04763302904352     
   1.94248134758055        5.35283396828303        3.31552538322391     
   1.78798673520900        3.01820040992778        5.04425853055878     
  0.372642113442529        5.25795249110906        5.88327754067781     
   6.22224343930079        1.43731197154538        7.40167301449651     
   6.70176791742741        7.39237827709097       0.820823541244581     
   4.07240709970893       0.760408838712985       0.939137124419499     
   2.10203856643675        1.01203625877816        7.58791913632154     
   1.82428706659554        7.01143198177031        1.00344685605869     
  0.234046077247301        1.54346919124516        1.63972493433265     
   6.16318118932157        4.65575026087408        7.41263620951410     
   6.02202828293242        3.06205642829957        1.71908267694011     
   4.38362975131699        5.28313674595540        1.69863114968349     
   2.62725440321575        4.76673892637157        7.54739399775341     
   2.61906968893919        2.89583946495406        1.48273451121803     
  0.338610791549333        4.76407001632271       0.904259251094137     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.856300583080     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.118834502058122      -0.660813129787752       0.424876000890558     
 -2.473327272215123E-002 -0.528366996122753       0.541454577905400     
  0.423815549438444      -0.460384281039551      -0.347224134020971     
 -0.190234694033805      -0.888046010966037      -0.548354180577349     
 -2.492287495562252E-002 -1.657582477593414E-002  0.242958434296237     
  0.783937803535534      -0.768659194168757       0.981066065118489     
 -0.750260107087756      -0.213339308717943      -0.553961874447965     
  0.231535581414675      -0.990828740303737      -6.979344903127467E-002
  0.901968770409674      -8.477824251225652E-002 -0.291424564272696     
 -0.431706852544577       0.260480488369782      -0.657055054946371     
 -0.899322115874471       0.622112828894101       -1.24593508999841     
  0.896661188305732        1.39326197081746       3.079351364894605E-003
 -0.374574124850397      -0.622114371103847       0.220405433214345     
   3.21636316898002       0.485597364498957      -0.643746083000764     
  0.711255011757147       0.905075648584527      -1.663140289792901E-002
  0.420449913785521       0.796989241249081      -0.455203255273106     
 -0.602647598497585       0.712276415527697      -0.434428526961540     
  -1.63599786675108      -0.905858479646085       0.802642784021880     
  0.639577778657097       0.585043599019467       1.255382629984119E-002
  0.339818516280003       0.288812423573201      -0.413277876048844     
 -0.185740875151040      -0.952444703522893      -0.550198968528785     
  0.827559953512871        1.09216097725555      -0.713845479181634     
  6.369850365964649E-002 -0.361939639591476      -0.696798738218442     
  1.965411552495719E-002 -0.807817110087607       4.148457887390446E-002
 -0.808219910413947       0.644014545946535       4.505123370062079E-002
  5.462516307846675E-002 -0.630503867004927      -0.907755327020222     
  0.651999660550118       0.466896696780802       0.571103962111931     
 -0.603474856821186      -0.380982544609081      -0.370208741101722     
  0.587879358135274       0.325071069715857      -0.147876791221971     
 -0.558598229338715       -1.44147097598681       0.262302681673548     
   1.12714850745850       0.749668492140510        2.01289421166753     
  -1.07410040556194       0.977460507728434       -1.74477768771814     
  3.582005291518520E-002  0.895498296617814       0.404469864797037     
 -0.771107132797671      -1.718726191345809E-002  0.328099532096121     
  -1.03497156498126       0.199531902121154        1.26777063643634     
 -0.833547371728148      -0.525288061878757       5.951681931551257E-002
 -0.419261959939965       0.420735507536786      -0.501478588484979     
  0.370079373725802      -0.432112748899910       0.514175366066869     
 -0.317973370039388       0.110418569311130        1.20015960145812     
 -0.899368215795742      -0.211980506088026        1.38561426179745     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -43.9683009781619       -19.1840647056521       -51.3741725669936     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.39874808373525       -2.31464558054875        17.4581538330056     
**************************************************
     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
--------------------------------------------------
  3.905498171738952E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99384031304619      -2.186467413188192E-002 -0.110298027179230     
  3.933162023400529E-002   7.97355243408956      -0.223378465764876     
 -1.643609523842880E-002 -1.688461717796753E-002   8.08972948064442     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.21144282776080        7.02572706173797        3.50259333107474     
  0.222496954149180        7.32761443512854        3.06928240474825     
   4.02939774931353        2.94484098771356        3.60557983394950     
   4.17640098942058        6.98216714348430        7.54247842718296     
  0.191237280367147        3.36655446154268        3.26342860615193     
  0.102599673096990        7.26504435035439        7.12806990336177     
   4.32672086843069        2.96071838456892        7.82934765005294     
  0.218653070631706        3.27433551345367        7.25946447454581     
   6.13988272352879        1.05618603959475        5.36010958068888     
   2.23050738468680       0.884087899911134        5.67154079325552     
   6.39612890761192        4.97730888394853        5.41230852933771     
   2.21150829186751        4.90460228507085        5.38364643829089     
   6.19480200404291        1.20162197792520        1.37921312775205     
   1.98473867129499        1.02456032063319        1.41439540709147     
   6.26990027944229        5.01605711488966        1.23220231547027     
   2.22366231226817        4.96218859996312        1.32724450283162     
   5.98534333847182       0.601170201241550        3.39587730111051     
   6.15624004093015        7.12214596661723        5.38874146681425     
   4.22162538735709        1.25486380359257        5.59975393687175     
   2.39862955581686       0.482156286813429        3.65131083187738     
   2.66447503632352        6.89249882187201        5.61342960226198     
  0.104547142614310       0.740565138468090        5.42835996034426     
   6.74038540289474        5.38881295129256        3.12592611612001     
   6.58842872870470        3.06362877955098        5.01570790329112     
   4.39193230610422        4.53932934368417        4.97900540710332     
   1.90824798035003        5.36436668388941        3.31238914383930     
   1.82606513374230        3.07428299765995        5.10543861930090     
  0.371130941024043        5.21642657498438        5.74060624070017     
   6.22572361772246        1.46246622770508        7.40206888467745     
   6.73493910589384        7.37479245554536       0.895209104348359     
   4.06457483569186       0.833659838253895       0.941366837093838     
   2.02210729069253        1.07072419694136        7.59203026673294     
   1.91978703929391        6.93820073502657        1.00852708200251     
  0.233664913442264        1.55617488912243        1.62585416777202     
   6.12527288686205        4.74295058921529        7.42553260657307     
   6.04187217264673        3.04516085347945        1.73071674370900     
   4.32216997687776        5.35971688743835        1.61758531074944     
   2.64088866134536        4.79098406289699        7.50525077381599     
   2.56390590342923        2.85316760275951        1.49388032470443     
  0.290972970970570        4.75166302904186       0.889069290263052     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.917080104366     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.145789919904234       -1.34445788370059       0.140642541064072     
 -9.973441564353021E-002 -0.953177469679480       0.236696267544417     
  0.605495125175904      -0.911864512737784      -0.468729239673821     
 -0.476105413672083      -0.821853617997508      -0.433096711963544     
 -0.315096030345648       0.458473124451698       0.274794980506622     
  0.522702130746521      -0.320807709976106       0.757859899824962     
 -0.782633806246842      -0.108859802045328       -1.00823516533187     
  0.245720833340153       -1.42714989623920      -0.139917867447362     
  0.726775455301954       0.323217570992096       0.464001178742725     
 -0.187534029277628       0.284448363120312      -0.997780222925194     
  -1.32413524974175       0.518753494080503       -1.39047195309241     
   1.07068341367329        1.48986649164812       9.580810147748196E-002
  0.300884822641151       -1.23175625499504      -3.043462923663987E-002
   2.79581642261603      -0.637822347602656      -0.474601471017567     
  0.707117914869812        1.09576520468376        1.01665238763619     
  0.386888490231765        1.22514453980029      -0.200184331004475     
 -0.224444892113678        1.19668417660903      -0.163140240045694     
  -1.04522960016790      -0.700909550395113       0.958765218379874     
  0.418170927327241       0.565822175757746      -0.199055188537052     
 -0.485800367834272        1.39137170278307      -0.405324245301514     
  0.108444247397276       -1.11358961519830       0.290095507911710     
  0.337906442127883       0.290495927120980      -8.345334810753972E-002
 -2.716962597556901E-003 -0.361011957197273      -0.858418165151768     
  0.145781773159814       -1.11539317592207       1.221872853166725E-002
 -0.865038692199515        1.52957911791472       0.656972624559963     
  0.124276488271704      -0.979013521027517       -1.10762169957406     
  0.545259757244324       2.708511039726651E-002  2.585895350610118E-002
 -0.637768161141831       0.258727720441087       0.394291722651166     
  0.881437033669720       4.388322601987744E-002  2.188824954901056E-002
 -0.521750866186595       -1.00042904075208      -0.540491368612505     
   1.08958446890808       0.246156804874698        1.57010854683746     
  -1.03530208912658       0.486003206200304       -1.81872209605748     
 -0.290046000171741        1.38845976407342      -2.837600524216301E-002
 -0.705530211597969      -0.272769253882111       0.558438100288853     
 -0.860868577713366       8.016074055195581E-002  0.492934198562784     
  -1.09307207176053      -4.772137959044545E-002  1.927592015346811E-002
  0.288792991426979      -4.070631733230321E-002 -0.456406975029312     
  0.161952472587671      -0.659083408334231       0.464121221841193     
 -0.145518424346591        1.29521498930755        1.17540705952203     
 -0.530262081495129      -0.124819082297289        1.18044044871343     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.1997701087699       -26.0805310064850       -53.9130407218365     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.38589936967952        3.54067675925554        18.5402735810793     
**************************************************
     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
--------------------------------------------------
  3.905498171738952E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99413950467174      -2.584538797289569E-002 -0.100816907021524     
  3.938482248579576E-002   7.98340603970999      -0.225928406876473     
 -1.640737826619642E-002 -1.685511655292622E-002   8.07559519062534     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.22253576107906        7.03161793604786        3.49670326588603     
  0.244470328705649        7.33579947033369        3.06565667385666     
   4.01950088894717        2.92702481395998        3.60685518589656     
   4.18623879164528        6.98870075504515        7.53883774306413     
  0.201458387805196        3.35766286792808        3.25415484361230     
  0.113404913846889        7.25822103115014        7.11160838150478     
   4.33471026734438        2.96289444083833        7.83342674631319     
  0.212611432658595        3.28056746150019        7.23674734895518     
   6.15494003357990        1.03964931036442        5.32742390631732     
   2.23948076561110       0.876311977684979        5.67905287085753     
   6.40377837768124        4.96907638282586        5.38570455584796     
   2.21931835511112        4.92603910136499        5.35443480498630     
   6.17425373699990        1.19475725812956        1.39251454098287     
   2.01170401795559        1.05417397671497        1.40640056711633     
   6.27314005915710        5.02510970088297        1.21721293743258     
   2.22330836072984        4.97208450049526        1.30731303521863     
   5.93626618890551       0.581940429317903        3.36451715343391     
   6.11749147372051        7.09826784785333        5.40453526934172     
   4.25473857389926        1.24736247404595        5.63270962649010     
   2.46749568207585       0.446203522260069        3.63665542532011     
   2.63563429408951        6.85719150922533        5.57481499998893     
  0.119199881113469       0.792033440692468        5.36398897041065     
   6.74486135472271        5.37452367735979        3.10217827997883     
   6.58402941453157        3.04204865324097        5.00325374307705     
   4.37281032123580        4.51685210718970        4.95938089795564     
   1.89660952248447        5.34502472279095        3.29731740651420     
   1.85867924511325        3.08591770738827        5.14263510022169     
  0.349192401253514        5.19655474301978        5.67093849862252     
   6.24479928730361        1.47550120277118        7.40082261921401     
   6.73589553499962        7.34416603970954       0.924034754114602     
   4.07313217040781       0.875470613355318       0.979296117923263     
   1.95857660286450        1.10866492289093        7.55473384833624     
   1.96953895462614        6.92873760793824        1.01286855503868     
  0.226976000856273        1.56145605143285        1.63060927490172     
   6.08739211528808        4.78876596964198        7.43105726570485     
   6.02161884650667        3.03056936185898        1.73501156413381     
   4.27847840594414        5.39380065352187        1.56412191675370     
   2.65443630243637        4.78540052448569        7.47185508221157     
   2.53864634883652        2.86279661788766        1.52293743355806     
  0.266513338558471        4.74397371962027       0.911292043641998     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.259500142762     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.248066704618228       -1.77103480549526       4.391205842319371E-002
 -0.129071858674927       -1.02526175922376       6.949922473669475E-002
  0.633907260462807       -1.07790743924811      -0.464358576154918     
 -0.455347752163866      -0.785754447947462      -0.354107507648126     
 -0.331745307004537       0.542165451440009       0.310080062573233     
  0.307038863993084      -0.129686336965154       0.667725702686817     
 -0.780650798677130       2.780153043475123E-003  -1.19857313643432     
  0.293806014739258       -1.55022766289259      -0.163787077571516     
  0.511475305489064       0.455710725884910       0.779013078031272     
 -8.680918699967042E-003  0.327337445591823       -1.32661643905256     
  -1.61565966483963       0.416603067724979       -1.38644482047802     
   1.04109753995944        1.14534751142547       0.194956505711690     
  0.590625166220757       -1.42069836065989      -0.145951565369466     
   2.19754523587038      -0.842232848058183      -0.317951823130749     
  0.603208667153763        1.10862748177334        1.43210276283379     
  0.394727986231261        1.21175627830631      -8.773350282081935E-002
  0.154184650162842        1.28258658737231       1.868582491417560E-002
 -0.582064875260448      -0.488867034829151       0.888348439387124     
  0.147952974419460       0.447956016200576      -0.223730686376745     
 -0.982979428938997        1.76319081764426      -0.247840416214371     
  0.143400627273451      -0.703218213074875       0.591406899611362     
  6.514290524132053E-002 -0.218115866323224       1.805648649246325E-002
 -4.360376543918305E-002 -0.238604990596420      -0.687316194034439     
  0.110850939509107      -0.824430639273018       5.108296696350503E-002
 -0.572419997752648        1.75541013685025       0.782357794999253     
  0.115344709645060      -0.919647483085030       -1.05424113895656     
  0.391567989840213      -5.907850898166198E-002 -0.233806861522083     
 -0.537924836409812       0.477649650697541       0.664302876270956     
  0.932944897038791      -8.606053403797899E-002  0.182017403490208     
 -0.470417459978933      -0.677206904272858      -0.803861906437692     
  0.848392655248551      -8.972598397359802E-002   1.08264472505502     
 -0.793812823927065       0.248378661532940       -1.39253095040203     
 -0.495815303213096        1.26832809416103      -0.265029664542817     
 -0.474460256823165      -0.518686044257384       0.585247475090773     
 -0.658024261828499      -4.644861638013990E-002  2.452883540019233E-002
  -1.06150416911278       0.203033922141628       2.375420765223459E-003
  0.580722000786831      -0.171224931183112      -0.315114762079957     
 -0.104336466765639      -0.592423358057056       0.451319519691134     
 -2.284324377480181E-002   1.71815564336303       0.996785982111462     
 -0.213113195968193      -0.101152437366740       0.835459400978732     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -47.3228396240024       -30.0508005289043       -52.4922265703469     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.61196911945432        5.94179148525285        17.3785620971671     
**************************************************
     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
--------------------------------------------------
  3.905498171738952E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82133341643964      -0.265568860805109       0.205119531785217     
  4.002452972831073E-002   8.14992595031784      -0.140713987042954     
 -1.585520454267277E-002 -1.628787465010220E-002   7.80381920089742     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.30568739599609        6.85758393689905        3.41274437007824     
  0.400548507807507        7.16147328378697        3.15273643656966     
   4.50311381394735        2.55221639346693        3.47403239068170     
   4.26782533384695        6.84227960336682        7.27854018335421     
  0.351894060116200        3.27718672107760        3.01801749743786     
  0.384637296897489        7.21157870202616        7.05543882573939     
   4.10961679531418        2.90498151844200        7.43895944306182     
  0.262968756944080        3.11563196518741        6.88787123866050     
   6.10398472914186       0.787495669269710        5.57345147724976     
   2.20887021200367       0.968825583450058        5.41435859953752     
   6.24771899563724        4.78701946627291        5.40761642231409     
   2.46275842487051        4.90366968535512        5.24915140059277     
   6.22601701380929       0.682174040534426        1.49502711767626     
   2.29686047531015        1.02728651737220        1.55891093597867     
   6.31490830465299        4.94273768935381        1.50508851435967     
   2.48204320510492        4.83940364208706        1.39776383772249     
   5.87051081024023       0.513753052484922        3.33726370524327     
   5.89575191767049        7.20336077020424        5.61013280455387     
   4.21441934048782        1.25494382179214        5.65936017900916     
   2.45020738300847       0.566457616752978        3.44511828494501     
   2.60309831253478        7.20597316511309        5.53580613555943     
  0.277897209062276       0.488326270654618        5.19193548989347     
   6.28033529883413        4.97677620261663        3.48965765602470     
   6.57501529272688        2.68860656172254        5.14246550652167     
   4.43278118311495        4.87542747396719        5.40878409351681     
   2.10775994804589        5.41277723815374        3.28589071404386     
   2.02937526637814        3.01790946720258        5.13624903912276     
  0.257954494398106        5.59414356005696        5.36340505137409     
   6.08207977963199        1.45618460987423        7.26527633178498     
   6.22388119403536        6.85325592049355        1.31083105580003     
   4.20324985208646       0.933693895444572        1.40013581180445     
   2.03035422981042        1.38726032849626        7.39307282778233     
   2.37570696153860        7.07081497110703       0.997564211337211     
  0.380436679688559       0.962897429861624        1.70542367629005     
   6.11424278844625        4.43384234156434        7.42895380696950     
   5.97954522667580        2.81434644371853        1.82756250608619     
   4.34775809880225        5.20570118588131        1.62311011399406     
   2.23508921426431        4.60415067703536        7.23010342517870     
   2.44691138729546        2.90456729402347        2.01590367740694     
  0.267983731996613        4.75223337971933        1.28538407673257     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.599385937981     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.472309843091082       9.385792607298254E-002 -0.125852872220598     
  0.352240177049223      -2.773218459219378E-002  0.457898341992188     
 -0.953121230481587       0.300366664250810       0.195912219518774     
 -0.848818511164288       0.207555582129119       0.811310005056134     
 -0.445017833209209      -0.959948616028071        1.38189477260540     
  0.979954776752725      -0.315732249280413      -1.236422679303838E-002
  0.670351887623441      -0.668519540187121       0.161525051133354     
  9.192487870414263E-002  0.450901602598869       0.613492894813665     
  0.773446535861780        1.69222063739142       -1.68745277084369     
  0.834167914388463       2.521655932645267E-002 -0.500380876220534     
  0.622866376517532       0.348405725848060       0.326423089130621     
  -1.06829554124937       0.796744918796012      -0.172251768509218     
 -0.756732246018161        1.64156660000657      -0.241560229894775     
  0.316332037487362       -1.30552701502048      -0.515401590702002     
  -1.97748309377676       -1.49358181246142       6.324009111307835E-002
  -1.33564659271998        1.52678960525357       0.244480805833704     
  0.248168161409643      -0.334776566173620        1.36448150527565     
 -0.425396988345890       -1.54968706639138       0.308346228323331     
 -0.191075225809609       0.182872512122706      -0.734210633179543     
  0.257895436116831      -0.186528125436950      -0.148092488083867     
  9.356371349068812E-002 -0.534371505909225       0.515910088621760     
 -0.336595808140919       0.781050585344885       0.660579078592510     
  0.551879523687104       0.687177915871665       1.624794557403081E-002
  0.176004655111101      -0.144984646613241      -0.730704719286646     
 -0.888017399430601      -0.170399198445411      -0.181471321580427     
  0.283954954002227      -0.307138697422157       8.995739443668087E-002
 -0.455157153358030       -1.12631826557940      -0.698943082548483     
 -0.277595160280200      -0.582615575553802       0.137186057281284     
   1.32602772401977       -1.53289676347490        2.73738091032890     
   1.01466290756363        1.51716752201763      -0.845084827161289     
  0.461518229504679      -0.351903154834068      -0.727793042265070     
 -0.378852734019475      -0.127700182987567       0.253430404422690     
 -0.973687500006443       0.706653213668070      -0.263349104356190     
  -1.11187102791516       0.240028315811981      -0.329131829240607     
  0.113861885926471       0.806609944827238      -0.898636259169612     
   1.00075396535802      -0.494590105113337      -0.300668479057944     
  0.365089215661636      -0.587769763572216      -0.590022493684158     
  0.879009290143784       0.226634571361782       0.784435416107175     
  0.514215277778717      -0.136290415802337      -0.735769195846245     
  0.964297643515300       0.728684983305138      -0.658017029033907     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.27831176582585       -19.4952397597620       -12.8103709343927     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.7092441492083      -0.737016018671154       -21.9377548026993     
**************************************************
     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
--------------------------------------------------
  3.924040737430246E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82097967755654      -0.267013741222208       0.200718386503275     
  4.005278101986654E-002   8.15866009911380      -0.133621633074372     
 -1.587741780271956E-002 -1.631069408420640E-002   7.81475240991495     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.30447045044622        6.86405323792120        3.41091169963641     
  0.385677171489563        7.16847604116504        3.16959583359724     
   4.51825050905186        2.57429533439983        3.45952657036416     
   4.26033107371407        6.85238863402675        7.29912454789621     
  0.356988109116471        3.27909646918981        3.02440874104494     
  0.388526011541315        7.21539620487356        7.08335040409372     
   4.09755380553141        2.90148310809612        7.44023548163911     
  0.275121550950979        3.11776457673994        6.91653770757560     
   6.14445991262903       0.767962764004030        5.55293715479291     
   2.21975571732640       0.966482530117483        5.40186064301129     
   6.26986164623397        4.78838829473021        5.38692206414585     
   2.48960445050161        4.87188285041899        5.24415560951055     
   6.22998281326598       0.670098403779152        1.47634452629557     
   2.29488603476178        1.02739064837343        1.56078136507575     
   6.31072984240880        4.94990820082188        1.51344987603896     
   2.49503285692641        4.85465013308834        1.41859316947863     
   5.87706435521487       0.517629089807697        3.35642126657685     
   5.92050311571645        7.18108475670067        5.59265156578437     
   4.24394910018009        1.27687277119421        5.65716157611404     
   2.43050917841920       0.603400148400152        3.48663132612726     
   2.63013360306752        7.20711521624078        5.55054816441919     
  0.302383693532747       0.489899849072819        5.21857305892164     
   6.29787288291883        4.96835115027102        3.41937330017250     
   6.58603476577466        2.65319588937883        5.11826917067685     
   4.39296104481829        4.89677321971924        5.44905709094210     
   2.13658308012346        5.45380572000234        3.29277325332113     
   2.05367772994853        2.99398799504047        5.10019217725246     
  0.273857193042059        5.57657801933289        5.37774589510037     
   6.07347354320072        1.44601452158533        7.26513158101780     
   6.21430659335282        6.83663638140854        1.32454754892506     
   4.24917628815561       0.920789549790011        1.40532255561043     
   2.00930454980826        1.34309189696420        7.42459287442756     
   2.40735829249736        7.09816771894166        1.03407426551462     
  0.391708767400829       0.982206073804785        1.74698386864253     
   6.11408666338354        4.41307581297278        7.46344629403686     
   5.99476539972996        2.78854115670777        1.82036087981800     
   4.33176215842345        5.21246098767568        1.64706306004469     
   2.20246208983516        4.55493206850643        7.23251287937557     
   2.44500135838651        2.85410241863975        1.99076364928961     
  0.298280705490873        4.73467523379083        1.25002070373292     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.431204859087     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.523097769857505       0.407968457868914      -2.825656157176499E-003
  0.481962278199046       0.151218220972355       0.467903011756245     
 -0.954501355148359      -6.862239706094601E-002  0.315556689253289     
 -0.598777435908504       0.339995884417245       0.542714356756739     
 -0.370545544006443       -1.03147028223634        1.16152551410785     
  0.980235297185973      -0.298861557883513      -9.002580514370533E-002
  0.854624110107000      -0.787861604821103       0.130552680112290     
 -0.163686300838801       0.326067201786286       0.521497246797427     
  0.394725104601370        1.75328971717618       -1.35774519022209     
   1.00819291148755       1.621560386199303E-003 -0.267614922203090     
 -0.179815855215283       0.352567049167525       0.526090749970175     
  -1.52554310834134       0.890606098817274      -0.102365460387812     
 -0.746786486785483        1.72095644072042       4.174700787617983E-002
  0.536516283918039       -1.55594723074301      -0.416372439896961     
  -1.40397366858295       -1.96131750529263      -0.453139977320047     
  -1.66835993152052        1.18306856216095      -2.800078388109547E-002
  0.328556987160364      -0.424240462173702        1.11100953693909     
 -0.448335804474250       -1.43577729854627       0.401219841138160     
 -0.495525406336159       3.440590250442412E-002 -0.769326571421826     
  0.434474228811942      -0.431348831035976      -0.367792403025402     
 -3.194681077180536E-002 -0.247250180504060       0.544922600477473     
 -0.423144936387726       0.590516303445448       0.601743287989739     
  0.521923820789812       0.654998392245292       0.836454672969909     
  0.252487545700218       0.301781548925888      -0.608416045373471     
  0.561156022413488      -0.273065385253375      -0.321247753062924     
  0.106013965692600      -0.495837432494231       0.149569206321698     
 -0.529845295059670       -1.14718815448829      -0.478766626547747     
 -0.356293913122204      -0.525568975178811       1.299830253677135E-002
   1.47609356595834       -1.64505511200426        2.45473914576673     
   1.09418752110738        1.81201406609135      -0.877037918162884     
 -7.470918110295061E-002 -0.407809013371315      -0.685307016997210     
 -0.260519564889832      -3.272065185113646E-002 -0.187085269569000     
  -1.07968568687902       0.798654990610991      -0.331332689709406     
  -1.19283768867001       4.084102817530377E-002 -0.388655365926096     
  5.549500416263678E-002  0.927886079622818      -0.950753881268076     
   1.08409514766776      -0.353339827611252      -0.316325276514743     
  0.432349904373418      -0.736784417368921      -0.686776708748653     
   1.12886221551694       0.437005835212272       0.819753602117661     
  0.603684935071013       0.363274357139037      -0.587157936355607     
  0.677384923068021       0.799195390812809      -0.361131343330512     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.12622770051860       -25.9148791251553       -21.3148530883127     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   26.3610800497572       -1.45146308582710       -18.7451995057254     
**************************************************
     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
--------------------------------------------------
  3.924040737430246E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83920107378875      -0.206726586296399       2.488141596609982E-002
  3.985528479842503E-002   8.15703389337911      -3.984855219895948E-002
 -1.615886568322013E-002 -1.659982235023853E-002   7.95327906011208     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.29395931267150        6.92652166833703        3.36155367164802     
  0.287459929010391        7.18907393764066        3.43053448056485     
   4.55217099742358        2.78144714202908        3.32522426750290     
   4.27567264589283        6.95529005245981        7.45093944763496     
  0.500842236974869        3.17296273520598        3.21868283588753     
  0.502491898385751        7.12131228079565        7.30870749852588     
   4.10763980618519        2.74836731979115        7.39524981411108     
  0.350256646192275        3.14011150581497        7.30113639062996     
   6.42391102754389       0.783024077104883        5.40654637147704     
   2.45591309489046       0.903170144237393        5.34774170551583     
   6.36080832345178        4.88739127672825        5.35502314975028     
   2.38585571950282        4.82256028597936        5.35396396237608     
   6.37561534954893       0.833647010995753        1.42009577363070     
   2.26636500272213       0.848674710700454        1.45040404694368     
   6.28899679496091        4.75631756732824        1.13516535855804     
   2.33193037254196        5.06756189485053        1.38786289621405     
   6.01734557785254       0.391773653213422        3.26914539975203     
   6.15548494088496        6.75129213869583        5.55585422468472     
   4.38310889780534        1.31009439578348        5.45445873269509     
   2.72526578467275       0.296029935141635        3.32368745691289     
   2.82936339135902        7.17856395128113        5.69642595580899     
  0.616277514928742       0.423457716513306        5.03323039992777     
   6.65521906567666        5.14946872538406        3.40978421106895     
   6.59388339543390        2.95593755537002        5.02652701549099     
   4.35408432614094        4.27702727040198        4.78147947150580     
   2.19306412678638        5.20643556294089        3.40316916396658     
   1.99788696705615        2.78914674050351        5.02091213704999     
  0.518745607264310        5.02667693764887        5.72832272494794     
   6.94283127693205       0.801899398885158        7.17007754372692     
   6.60945463130305        7.06612252576531       0.982978784922742     
   4.33907818204793       0.587128088972847        1.00002471641526     
   2.22073571048843        1.28696047215538        7.35277583604698     
   2.05531895051277        6.88934912758306        1.09728175117713     
  0.512869298888803        1.15693137186544        1.87260494977063     
   6.20309861414347        4.39251355033720        7.07502729763207     
   6.30595765856100        2.75316995469665        1.52720797757014     
   4.39029860358576        5.16158662866019        1.47956422799935     
   2.75171672155179        4.76338428715855        7.24010799029383     
   2.70923373294310        2.83585598839852        1.58993430703298     
  0.324476091531288        4.89195322036756        1.09461635776874     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.541920840980     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.969348773417601       -1.55816991172923       0.427004115509197     
  0.394095101459140       -1.53729874533899       -2.27978426324641     
 -0.454769788006624       -1.11817932432694      -0.333908545695530     
  0.925537491935319      -0.621132682505679      -1.215597850795039E-002
 -0.174002327910650       0.780525786722713       0.667663504592704     
 -0.600350552174959       1.538803938372335E-002 -0.713521013683120     
  0.549739049203676       0.313326324568481      -4.272051939582291E-002
  0.265728759518859      -0.563586012786994      -0.933894906635922     
 -0.544952671555685       7.837958098803093E-002  -1.33722661038489     
  0.105921400247207      -0.214287521104038      -0.385534515865635     
 -1.902854847770860E-002  -1.38679078000762       -2.30548108926063     
  0.819899109434274       0.158407118670346       -1.27352203239983     
  6.462409597306731E-002  -1.52450823627110       -1.32965228324842     
   1.96792568401919       0.118370196769025      -0.344325235300397     
 -0.451894534342748        1.44646236655838        1.08198085204020     
  0.671809424189252       -1.26719535148515       6.328083619396052E-002
  0.212927510488931       0.560849775422070        1.55130257091441     
 -0.458061054542490       0.223828445075456       0.239812563231810     
 -0.493659513486399      -0.322601700571357       0.489248766355140     
 -0.876997267142647        1.57521645707697       2.302555314333231E-002
 -0.112870536197848      -2.762970538729086E-002 -0.195615525472380     
 -0.312432664440815        1.18969679062940        1.47980206606108     
 -0.192402154408356      -0.412423764521112       0.216704018459239     
  0.834139724666501       -1.09353079269545      -0.612332748404970     
 -0.673397097495770        2.76627515933222        2.30052330312759     
 -0.693483148471321       0.120971769083018       0.540220703431413     
  0.197609058311158      -0.867137507548566       0.222904109808350     
  0.390432016421163        1.14679049024866       7.096571051894067E-002
 -0.369998847014009        1.09335574500943        1.28761444118182     
 -0.192042897163144      -0.157636433081923       0.183178584472257     
 -0.427342183942392       0.525927548455248       0.147729418203240     
 -0.757245671008814      -0.361778380058035      -5.745900928289578E-002
  0.650028203994019        1.62740250925031      -0.196783931183953     
 -0.270485224724076      -5.358845301646170E-002 -0.221301592556566     
  -1.19247193980011       0.113002070849724        2.27166526391286     
 -0.460123619569411      -0.327305987286125      -0.118368307119030     
  0.297853263784089       0.169765668864148      -0.197076422710920     
 -0.104608829391442      -0.485536004742534      -0.243452347471314     
 -0.488211929724145       0.668515856579964       0.229563858618189     
  0.983144618735648      -0.780280073832872      -0.350230731964022     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.5038254449450       -29.0822037135043       -14.5306070493885     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.2543110475468        18.6962791621849        5.42653196965172     
**************************************************
     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
--------------------------------------------------
  3.924040737430246E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84021809392859      -0.193367317594115       8.325651632683449E-003
  3.978771147302412E-002   8.14792270641101      -2.839888928535031E-002
 -1.616757772183230E-002 -1.660877213023540E-002   7.95756706369733     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.29871126402630        6.91757638303928        3.35959298765023     
  0.289438195509867        7.17376743217682        3.43772160933391     
   4.54442204088422        2.79477016393810        3.32116073752986     
   4.28953066195756        6.95730759233659        7.45479996482610     
  0.514406231242402        3.16446441425140        3.23927812631791     
  0.502796596843241        7.10890717598646        7.31739680154549     
   4.11408392630710        2.74342690588471        7.38381198915087     
  0.353887912015448        3.13454779703712        7.31571539092853     
   6.41708746495497       0.796388558113513        5.40370470627985     
   2.46563639811991       0.901145992293590        5.34080130139327     
   6.35772905172439        4.87570829712915        5.33516809952272     
   2.39473913052187        4.83141510745081        5.36806592861919     
   6.40056287404431       0.805510279459053        1.40682562654957     
   2.27915512203370       0.857407743626713        1.43268067902387     
   6.28692428497797        4.78233446664148        1.11906336379713     
   2.34172497834469        5.05270140983488        1.36400060876427     
   6.03574278866904       0.425572002788686        3.25932304676312     
   6.15479734092953        6.76496896886500        5.56402867527449     
   4.40589244632525        1.26084330779313        5.47721318700806     
   2.72494207456278       0.312709379174470        3.33077410649544     
   2.85241042877352        7.15840645288509        5.68969917618131     
  0.633605430602556       0.437619073351108        4.97722077070796     
   6.65459631326371        5.13428432834031        3.41138363537913     
   6.59672130854381        2.94525944384504        5.02705101898547     
   4.28649047899496        4.29834811151752        4.71648945002503     
   2.14236721298542        5.15362788806722        3.41713136293799     
   1.99304072652599        2.75354981797821        5.07043814055753     
  0.493991649191014        5.05085165730109        5.78683314729547     
   6.98409368927606       0.862507733579799        7.20444377080120     
   6.60108260807266        7.06127302264758       0.982960577641044     
   4.35714063719661       0.582282454845693       0.954392067191178     
   2.24800215638289        1.31502494469135        7.37086789507345     
   2.07074695081207        6.89262794889131        1.07207956497798     
  0.541054231699158        1.19701246619278        1.85420941524613     
   6.18973820572396        4.37479500451708        7.06783714763666     
   6.25309883391785        2.75957705767265        1.48303259452359     
   4.41402369774210        5.21913112475396        1.47381225668869     
   2.74361772289424        4.82716846145775        7.20510720198744     
   2.67759366449419        2.83633521607539        1.59267019262507     
  0.306294362944668        4.83803201886353        1.08097534551818     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.785691457968     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.876831217465711       -1.34631071411903       0.529179744588439     
  0.433983339543276       -1.63096190742583       -2.21901866303179     
 -0.210371061252750       -1.52506912324113      -0.654893054492917     
  0.827171509454264      -0.690038573004544      -0.286552025172477     
 -0.276660604252143       0.736231269764329       0.610981377494296     
 -0.511155779367556       4.317541753036991E-002 -0.854765880244336     
  0.659836079864638       0.316461030337427       3.344919608524413E-002
  0.249849595672433      -0.624374472438257      -0.923631577416927     
 -0.310458188277700       8.643910309633818E-002 -0.982191607655412     
  0.138026467053794      -0.452452903119502      -0.288519604510093     
  9.505827271070635E-002  -1.07746299052619       -1.75270519294179     
  0.231959326816915       0.243873390819323       -1.64868089263716     
 -0.104774676011645      -0.746408199987461       -1.32283706546276     
   1.94663899832644       0.102889086444779      -0.328944236500125     
 -0.371679295227354        1.08468996062113        1.06874134439287     
  0.477234087557832       -1.13595303712891       0.217608550156084     
  0.117473546888457       0.393986204932287       0.929583554690717     
 -0.370756696534215       3.827771110654020E-003  0.119248056533572     
 -0.673803509195298      -1.097685200749860E-002  0.404040866662107     
 -0.654065491897072        1.45387475477871      -0.312654212911005     
 -0.346577799528610       0.117775018754619      -0.318525481598365     
 -0.372894285965959        1.22221942342902        1.86834378251038     
 -0.189740725815693      -0.310213994197709       0.112443264063520     
  0.667236060484763      -0.844659037140609      -0.683072066212532     
 -0.338996463250821        2.83196284678097        2.60432753855597     
 -0.649843779002847       0.314123368526992       0.361172916023546     
  0.235910911592873      -0.437806591115059       0.122331946576405     
  0.725416850370667        1.02162635350631      -0.230388301521546     
 -0.525302395037007       0.592995364956515        1.08721570742594     
  5.446244773658940E-002 -0.267431765298016       0.253534321395574     
 -0.538759322202683       0.687283464031908       0.476438645689543     
 -0.870702546911723      -0.629798360354045      -0.110260694154812     
  0.504550606964751        1.68015091528396       6.536204406356741E-002
 -0.445077953403569      -0.341995366276724      -0.180776741360861     
  -1.37015830273523       0.278255218598899        2.06101876222179     
 -0.398316017585961      -0.487732276547415       4.164920828160392E-002
  0.201373374262624      -5.717173766322188E-002 -0.192170502955633     
  0.254743424892698      -0.839018197900015       0.310526143332086     
 -0.143724301834486       0.657103323230270       0.175584894211149     
  0.965325709553518      -0.381195778589506      -0.175139637043475     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.2583757727841       -29.1915445559173       -16.8503636011628     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.6102327555491        20.9769699601853        8.55198043085910     
**************************************************
     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
--------------------------------------------------
  3.924040737430246E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84061325939565      -0.181205591382846      -8.689725770316202E-003
  3.971827050064121E-002   8.13869481986714      -1.630684430363949E-002
 -1.617439594878671E-002 -1.661577641867558E-002   7.96092294663618     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.30327745129931        6.90609430752501        3.36028158603203     
  0.292263585478407        7.15594067553588        3.44082294627369     
   4.53573974447985        2.80402266267367        3.31628066863170     
   4.30463683190475        6.95735561717476        7.45853619559721     
  0.527669514308743        3.15740300288885        3.26009030599278     
  0.502222838719417        7.09513745400289        7.32361945587567     
   4.12041201027025        2.73956903328099        7.37119971554225     
  0.359668765496074        3.12787789793393        7.32862572159299     
   6.40933869434161       0.809676719993047        5.39793527843520     
   2.47218773277044       0.898796192801446        5.33083613563734     
   6.35489815144380        4.85831517888388        5.30872212404433     
   2.40547179413140        4.84098028495178        5.37446143698464     
   6.42421869139538       0.773662174435198        1.38646894551512     
   2.30167078967181       0.867607902887022        1.41323504936782     
   6.28411827967060        4.81252713054906        1.10987955197406     
   2.35319992604310        5.03291112493861        1.34175918348238     
   6.05567754677826       0.462566059829370        3.26427827089964     
   6.14534647059673        6.78030523953824        5.57736685504516     
   4.42121484405453        1.21110769646327        5.50730490766442     
   2.71705178975725       0.352078612785705        3.33478568711057     
   2.86673512743620        7.13442333310096        5.67585350469388     
  0.642246656943315       0.465044063248538        4.94987335332678     
   6.65167313120260        5.10949011266369        3.41272916978720     
   6.60522249716485        2.91862392872273        5.01557051741475     
   4.21599790953650        4.36096309720364        4.68579875332920     
   2.08276647119354        5.10557693645779        3.43063802450543     
   1.99249980097188        2.71773251629994        5.12293815124519     
  0.475806526761910        5.08659795335528        5.84157832079587     
   7.01495997195728       0.927018479943272        7.24929434314458     
   6.59709875236726        7.05157246444970       0.984283135817234     
   4.37339785468229       0.585704319233592       0.915915918558990     
   2.26064666399321        1.32953785487873        7.38856119100355     
   2.09485256105410        6.92110608519234        1.05031158922508     
  0.550216152145025        1.23160475748725        1.83109645109596     
   6.15786544951076        4.36297395135914        7.08840200774857     
   6.19595942139707        2.76200599263024        1.43654120747751     
   4.43708249925429        5.27424880475960        1.46557094535868     
   2.73792952857792        4.88311181470878        7.18167038708137     
   2.64040500096413        2.84630031622045        1.59761484763664     
  0.307706558538919        4.77480742288083        1.06539640829576     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.269549814038     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.707294364061281       -1.02658352181970       0.666039091396885     
  0.517552703632444       -1.40609282050632       -1.84228239903448     
 -1.179013066342701E-002  -1.42130159874689      -0.562408157579594     
  0.665209149654867      -0.771111363075816      -0.631675860128251     
 -0.373881102880865       0.547544344509238       0.469990229794555     
 -0.359116303593936       9.601988217901343E-002 -0.951789820590720     
  0.822683697301123       0.359595065048270       0.127863398687692     
  0.217864691593715      -0.596044626029677      -0.901161808975891     
 -4.743422062084547E-002  6.448689752595456E-002 -0.628127234895015     
  0.119281611986193      -0.752261953945500      -0.145715039618501     
  5.165495595252127E-002 -0.761797621110203      -0.689330774769223     
 -0.334004151590759       0.375675129731318       -1.77750500690400     
 -0.272670352856259       0.230763675077023       -1.19249721224293     
   1.52180465361558       0.151471467046442      -0.301472154149691     
 -8.211322159749732E-002  0.635111185926931       0.964543569735438     
  0.313418349818757      -0.794457440364541       0.268498052144610     
 -2.258281416027088E-002  0.125096160755031       0.327317537779076     
 -0.236718022224570      -0.226723894601081      -4.953189289715006E-002
 -0.756722848336031       0.288228842757700       0.285068120681977     
 -0.322199584269004        1.20920481761532      -0.696954427533232     
 -0.491874304347032       0.295335982313920      -0.439999521529863     
 -0.531117527835274       0.912401876899397        1.82174788089720     
 -0.182962850079574      -0.149553322900810      -5.159954457856988E-002
  0.402915431537582      -0.450115719080729      -0.610509888712806     
  0.190377308251768        2.20912852597486        2.20775534094520     
 -0.575890908178750       0.529759591582332       0.154400116978050     
  0.314255601956880       9.076869296825757E-002 -1.707572251610499E-002
  0.894414583206545       0.782584831956328      -0.533461518240095     
 -0.812782798162948      -6.181768788654041E-002  0.740877645717730     
  0.254532649047152      -0.462155297053524       0.322251446807259     
 -0.583782593811282       0.811990788971411       0.788439710355882     
 -0.899529535913891      -0.819325519232038       8.942698028416515E-002
  0.380830748149479        1.57844847154121       0.339065764385826     
 -0.280261586460519      -0.627136525516736      -0.146866718448362     
  -1.29192375219190       0.444928583615796        1.24418567379536     
 -0.413054540319011      -0.538250331034334       0.307028922869126     
  5.626062026913218E-002 -0.244773273035312      -5.563681329494564E-002
  0.507178835602301       -1.08317268790211       0.811428258083310     
  0.258556012820512       0.384307456593585       0.160658390813509     
  0.677715604388857       0.108030949091309       0.118723673728018     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.52489405848950       -32.6815298797951       -23.5627862453221     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.8349800523611        21.0442120048705        11.1868663428297     
**************************************************
     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
--------------------------------------------------
  3.924040737430246E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87164667498871      -4.252528899234535E-002 -1.485124912178439E-002
  3.875131711075359E-002   7.95147876687388       1.043715431008503E-002
 -1.616871530558765E-002 -1.660994075568843E-002   7.95812697370598     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.67812619585561        7.40376754879992        2.36360484274911     
   1.91654044008162        7.32200477205539        2.33657828061265     
   5.74986886669146        3.30135057279275        2.27457608793552     
   5.75846902951316        7.42162602753366        6.46763431990936     
   1.90066608421838        3.32118123566107        2.36071889936200     
   1.64847393655311        7.23968545248705        6.23052590303312     
   5.38070944156460        3.44607406012160        6.29558176888597     
   1.38702770288647        3.28711957073923        6.09887329451353     
   7.63296087297705        1.25302183064940        4.16196866850806     
   3.71105646102418        1.35178569152650        4.43949487545336     
   7.62668236671224        5.32025612675183        4.17942899717382     
   3.65746127463178        5.27419061855625        4.27944416182070     
   7.60994209860562        1.54327137471602       0.414316189515639     
   3.65520712103400        1.42754120170460       0.423229235811684     
   7.84543523931439        5.48937959576785       0.397911675786710     
   3.74221160822488        5.43913633906842       0.330072095927719     
   7.44058727596102        1.19098255654454        2.35895955873061     
   7.20885043894813        7.32180376094742        4.33443701541533     
   5.54565311617083        1.68657408273414        4.55174523734906     
   4.00662261529006        1.80197608723953        2.36014392799867     
   4.04472498180651        7.40582792357937        3.96648316563642     
   1.86686961091301       0.914969547718859        3.98484979159964     
  4.863199697787769E-002   5.41227716235207        2.34104444769430     
  0.238579444764928        3.31963875062646        4.06750119478536     
   5.77855154890012        4.73912896916784        4.15609619884262     
   3.47508723512232        5.06236776141331        2.19418651826218     
   3.23096355689772        3.13133758605052        4.89062546936693     
   1.62271222536813        5.60063376606336        4.53059507922260     
  4.505694248032834E-002   1.60816242711429        6.13623415698759     
   7.58947225059845        7.39786870396002        7.93577603195858     
   5.61798594794889        1.52908205965520       0.116893113627593     
   3.42784763348227       0.736843158703715        6.32002040031100     
   3.98887344780566        7.39898990409475       0.650280206150900     
   1.72321349224552        1.32622729380281       0.794932488776148     
   7.20324557668272        5.08390888415848        6.23717828844364     
   7.58983485776967        3.38403497752964       0.676293632934136     
   5.61231911320311        5.36322966831386       0.609725162877930     
   4.19875844666153        5.67153737967579        6.47412955822436     
   3.55129697989924        3.48527736331016       0.100017902723357     
   1.79162187164359        5.61845260862481       2.795870691386262E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.614882888643     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.387777590313211      -0.690729048712045      -0.394697632291210     
  4.668884461932092E-002 -0.496161900622660      -0.237631092786684     
  0.468509515082440        1.19514424102576      -0.119586662839279     
 -0.640249863301252      -0.217961472406619      -0.572242590023109     
 -0.531399787910791      -0.249634336839653      -0.535506034808142     
  6.036456186682493E-002  0.702459492883785       0.110821623121874     
  0.663073245769380       0.678790928303589       0.377828738535221     
  0.239225467114248        1.91559367909952        1.93675571000922     
  6.528525741312469E-002  0.890617815161256        1.77037891678644     
 -0.286115123264610       -1.35578403330201      -0.605599608065858     
 -0.621761699064384      -0.587248527539856        1.13523921333644     
  0.635365130684883       0.495902506299759       0.470549494052061     
  0.315220940109482       -1.46195404016812       -1.03953917261594     
  0.206271161371411       3.213091386145317E-002 -0.918244592261626     
  -2.76052671427464       -1.04674481367632      -0.635577659386865     
  0.764516549945826      -0.465573800244426       4.642807066015361E-002
 -0.731689592484008      -0.287989892667483      -0.776093582297603     
  0.361037347517142       -1.10104444442654       0.466153314692612     
  0.130149959798361       9.651346414937821E-002  0.339077530644717     
 -0.791855493081849      -0.583732260284057       0.383284275073030     
 -0.186411846187338       -1.08886519762471      -0.156804920153230     
 -0.353593108418145       0.576096062235563       0.410691175190898     
  0.290011942401352       0.919426599998887       0.393757275989563     
 -0.531435472014317       0.256406342524992      -0.464534056578514     
  -1.38171956159643       0.831382179775440      -0.745087173729150     
 -0.409502463511318       0.350165309867307        1.77418294195172     
   1.41355161210153        1.31786621943059       -1.44900806060231     
   1.23485278319694       0.207113094962951      -0.163162856368554     
 -0.844030415796260       -1.59327643298292       0.419688111344214     
  0.302206225619501       0.612783298446263       0.645567231975052     
  0.391150338516973       0.122762887448328      -0.146970384846620     
  0.281873826839695        1.08741185520352       4.666214325462941E-002
  -1.00439710449996       6.619561813402218E-002  0.620903242760627     
  0.155703139617075       0.219225381620053      -0.297027204633850     
   1.30361683251417       0.187476725476616      -0.140793944186195     
  0.905394628055620      -0.295408322934520      -0.464573586181829     
  0.978480365048339      -8.338879149005234E-002  0.704787195905787     
  -1.28398511323815      -0.430640228296638       -1.75866925406515     
 -4.394274708227144E-002 -0.789516971230713      -0.390384099755601     
  0.797671728087366       6.381293575484545E-002 -9.586636154476862E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.68921999165642       -30.1510838193219      -0.446181986432553     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.28092054776699        4.71292458951244        1.16399252596134     
**************************************************
     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
--------------------------------------------------
  3.963002879007120E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.64367057479346       5.770006693795459E-003 -6.282957762049651E-002
  3.851880636393471E-002   8.09896516187700       0.481202036687616     
 -1.659083706281341E-002 -1.704358172286640E-002   8.16589230767896     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.68637544348010       2.407524256395815E-002   2.27277681362730     
   1.80720778755295        7.41967682135147        2.36182540399490     
   5.65464110793010        3.95314170119480        2.46110751459142     
   5.65556084453840        7.95984061735064        6.95505991948519     
   1.90005116271525        3.50634399712015        2.18498550420634     
   2.00501671868199        7.74238275031184        6.27913698126982     
   5.81266299414779        4.02334804572148        6.59494521608731     
   1.92890302050136        3.72940684248631        6.44188898410393     
  3.679340063979924E-002   1.80271331537361        4.41991440865808     
   3.81142425893807        1.86193009619385        4.26677061963261     
  0.117768578378214        5.74482867601113        4.31212814208268     
   3.88659083792210        5.71663676018225        4.26530001837968     
   7.56098076912180        1.76836337594979       0.170545627583005     
   3.64172083538480        1.70684946108887       0.136595914593293     
   7.50026032309538        5.78668294755796        8.42233559981231     
   3.72236731643959        5.78304751301075        8.46265815188823     
   7.40835711564943        2.09827479191715        2.46714877202578     
  0.499546872649022        7.55670627514960        4.29942638571904     
   5.68183659381020        1.36941492388381        4.46220348289657     
   4.04402902593629        1.85229243446605        2.20377374374907     
   3.61429370102152        7.55414959521838        4.04168912363688     
   1.87788228160946        2.22467361015801        4.33538094574584     
  0.306826358497682        5.35398710392390        2.22424486600972     
   7.31097328255927        3.83136584816674        4.71946161550277     
   5.98484973698144        5.94384169657712        3.91546936122091     
   3.30514522421538        5.26199659216571        2.14329081770928     
   4.04470549950200        3.88504473332739        4.48156781808802     
   1.83318302488179        5.36671769000702        4.85988530205406     
  0.132593970467382        1.09184592275230        6.25385632060697     
   7.43841702611737        7.92456344274582       0.873529095877108     
   5.69294198440068        1.80407424207741        7.98977825439087     
   3.54202131266184        1.59838939972288        6.24834599658013     
   3.98158108289292        7.78371743774726       0.863464688828544     
   1.75730700482979        1.70877592905842       0.654700224284943     
   7.08660659683673        6.16502276786358        6.71089480517383     
  6.899413152524415E-002   3.74443176139779        8.15322801903207     
   5.75808681950721        5.43564603610547       0.574924296593765     
   4.11589595260632        6.01776284949259        6.65302466703128     
   3.58212113756428        3.66873563248792        8.14715396625141     
   1.74191026881814        6.23627949293921        7.96871834954136     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.949788434140     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.007624982613457E-002  0.256439521495121       1.476663372802573E-002
  0.595456200586904       0.504224594442547       -1.14077615516956     
   1.05082425705980      -0.650624075924498       5.313321669594545E-002
  0.502839294361574       0.773963434245917      -0.174546068828919     
  -1.02650080729734      -0.466874833438502       0.568926361720321     
 -0.671007819164702      -0.330256139940916      -0.461512322032097     
 -0.914844370705207      -0.333813658719922      -0.588119008445415     
 -0.239746931714351      -0.368717697683801      -0.707170341430720     
  -1.49618044116157      -0.229500155044206      -8.976385734680900E-002
  0.191819141725525      -0.295424616326329       0.165040666157882     
 -0.374567403331784       -1.64320620940456        1.02991156510167     
 -0.383672756985511       0.340032026907563       0.652855062069145     
 -8.981153811899683E-003 -0.488259324718608      -7.775508499438255E-002
   1.23727213385944      -0.127063240891020       0.365226530970566     
   2.00699133603172       0.418069263376885        1.36075619968302     
 -0.129649887014032      -0.314180834965086       0.438186089548804     
 -0.532497638247094       5.802285438843376E-002 -0.386931382187411     
 -0.169124748181191        1.16509982015889      -0.298356058433238     
  5.000265988589792E-002 -0.249691840862039      -0.141932681240353     
 -3.936991991296680E-002  0.974506303295880       0.736479060282524     
 -0.284298532688312       0.293231064678891       0.524209967574591     
  0.554228942176590      -0.493587947594750      -0.462727856348477     
  0.414214640894352       0.214475001439632      -0.400391301259592     
 -0.129611327692318       0.304666287788870       0.322586816873789     
  -3.10574810666051       0.488321246433518      -0.337816278495635     
   1.13620567774203        1.43829344646919       0.360969551918117     
  0.834507827156879      -0.529177335754103       0.110823786397394     
   1.69439491364749       0.787774030257593      -0.241178654353651     
  0.553574088492373       0.946990270961373      -0.395945329685612     
 -0.547260915595494      -4.174870821037620E-002  0.691236070235998     
 -0.112985247755338       0.580421548676465       0.216796075493865     
 -0.217767014184051      -0.561315251435899       8.345486427963295E-002
 -3.959245781938505E-002  0.157808693749446      -0.367222539429631     
  0.264878397929122      -0.777145755226810      -0.658897706922616     
  0.169547676880012      -0.345942066560987       -1.17280642088427     
  0.555213547250079      -0.823711563990128      -0.560987730500647     
  -1.91682286915967      -3.972358459706210E-003  0.648948689961750     
 -0.110844195958620       0.121310596351611      -0.844486881492842     
 -0.113322145404780       0.298646156522972       3.169070595753182E-002
  0.688348722071604       -1.05294798033380        1.15923150041099     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   31.1531088258026       0.685397796826341       -15.4713178723090     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.79774471632698       -12.0032776656652        4.01240824177893     
**************************************************
     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
--------------------------------------------------
  3.963002879007120E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.64570297285159       5.678436668099032E-003 -4.761265896683964E-002
  3.860287940038745E-002   8.11373905549074       0.475249335256881     
 -1.659903874811106E-002 -1.705200722258410E-002   8.16992911897730     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.70079171092844       2.780593593499455E-002   2.28151659646354     
   1.80949846797554        7.43321616558676        2.37421304437429     
   5.65082995982460        3.97095998538518        2.47321046907627     
   5.66815016081617        7.97002549376780        6.96024468294528     
   1.90582495647821        3.52431720942719        2.18561899186393     
   2.00055158798177        7.76023222192671        6.26502043055142     
   5.82527029062291        4.03805525254998        6.61841418496795     
   1.92002164632179        3.74899914647348        6.44033131013902     
  5.514143002892153E-002   1.82783962649866        4.39769051212409     
   3.84218028383526        1.85757470442416        4.27244526516551     
  0.102424241088555        5.73280060965334        4.28803421443865     
   3.90283705207847        5.72374893289988        4.28433605792076     
   7.56667936634438        1.77640109123130       0.186893945807073     
   3.64720738954960        1.71341960718090       0.179294754991723     
   7.49467132480344        5.83036367272264        8.45700396279239     
   3.71601253505751        5.79907787850858        8.45852428687050     
   7.37176383785861        2.06734370307702        2.49518194514562     
  0.495692858691617        7.56572324127826        4.30943098019163     
   5.70714874605088        1.38706316612481        4.42605202775221     
   4.11575188770092        1.90394509215063        2.21343391957818     
   3.59579765394708        7.55786501295387        3.99038223669394     
   1.80369354023413        2.22159367237788        4.35095550567254     
  0.327895851413657        5.32954967316351        2.24478888314300     
   7.24472887562782        3.84670076856382        4.75042654937696     
   5.94410186099810        5.88551488212946        3.90636822287149     
   3.26979497476627        5.25189767481613        2.15580239828367     
   4.05402118890103        3.89319464946234        4.48417253420921     
   1.82440689807829        5.37518822488537        4.82202249605652     
  0.124696964734180        1.05416890702436        6.25101270774703     
   7.43100323984130        8.01913255324327       0.840386737374132     
   5.69864205802652        1.75239075996350        7.99638484273002     
   3.55211742484768        1.58285300737648        6.26025463318900     
   3.96439859422933        7.79294228386141       0.861430949230607     
   1.81067891934768        1.73428113531509       0.642113738321933     
   7.05856250700144        6.12784927300685        6.73180870350815     
  6.452431591796937E-002   3.75966499382987        8.14839855483529     
   5.78946990689775        5.46580836419541       0.610505511770328     
   4.12950086206099        6.02913147553458        6.68517424587480     
   3.60004170025934        3.71735647653685        8.18716707757387     
   1.69694711886601        6.25145355038764        7.99278626104450     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.461661449081     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.931128397099254E-002  0.333226990399787      -3.977629527303735E-002
  0.613208288625438       0.371746708006179       -1.30416784643237     
  0.970629447734102      -0.979041924372652      -0.129291355493979     
  0.494475398304911       0.934569000683031      -0.239259084153429     
  -1.07462531789029      -0.664234685672748       0.556597330422551     
 -0.722713073569174      -0.257368931959914      -0.169764896289489     
  -1.13972349196758      -0.469657971166880      -0.424826860978030     
 -4.307209727094154E-002 -0.420779825696342      -0.485803558706312     
  -2.78167487927019      -0.706702660382427       0.443736569355984     
 -7.046914961267864E-002 -2.208316187120370E-002  0.230592504495108     
 -0.508864472569192       -1.26874100434390        1.11799002705168     
 -0.523893747905555       0.255119368751613       0.401702422646985     
  0.114881904274988      -0.160937163320519      -0.215099931319393     
   1.65203665700803      -3.394953286088706E-002 -8.534045702269170E-002
   2.24530504554886       0.114826086185963        1.12789993163798     
 -0.233768620102678      -0.449884926272576        1.15707267184281     
 -9.781636330077567E-002  0.254956990884342      -0.854389591967751     
 -0.364194645594354       0.813526649307051      -0.437183785932536     
 -7.673324579505630E-002 -0.499432078132466       0.216384941027226     
 -0.353975755282504       0.674920427909528       0.638649267590402     
 -7.251025827785704E-002  0.337961763128606       0.748129859959930     
   2.11158031067543      -0.192525249865614      -0.474940209124054     
  0.169630207969589       0.595799161086039      -0.513277936492506     
  0.396805558050574       0.111210332475259       0.149295193815531     
  -2.69809134773922        1.09072969102434      -0.191827193479014     
   1.43716916850542        1.86246484958994       0.167103358241675     
  0.544511239033723      -0.621676161594514       0.256960695562528     
   1.73775730350995       0.563876591233837       3.568710191088288E-002
  0.671836758385672        1.09507083030707      -0.631536020173761     
 -0.316359284154260      -0.892779566827464        1.12835272158027     
 -0.351168751002805       0.975431165827820       0.300577524998225     
 -0.287016731054548      -0.427629520105864      -1.791979409474765E-002
 -3.202886089862637E-002  0.100573011637290      -0.261930582622542     
 -0.387334465778790      -0.791937616941081      -0.525274315779288     
  0.277620349350324      -6.469858804308423E-002  -1.25280679863597     
  0.651958933228787       -1.08297464119856      -0.483798942977577     
  -2.42865086885004       6.202965489385028E-002  0.762155004792061     
 -0.274005015403827       0.181797840989104       -1.25991765751123     
 -0.237769272286786       5.671510340891055E-002 -0.290846189143881     
   1.01868940960893      -0.815847725398259       0.822814944548715     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   37.0853521222633       3.906450986401377E-002  -10.2599068391852     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.54881151988474       -10.1997557381606      -4.198769570022528E-002
**************************************************
     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
--------------------------------------------------
  3.963002879007120E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.64954614821735       4.821932343205220E-003 -3.055253961760666E-002
  3.868433660744893E-002   8.12825399260828       0.469965985150511     
 -1.660623963574156E-002 -1.705940461400107E-002   8.17347334475457     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.71725480091869       3.201924414645638E-002   2.29165953526014     
   1.81383180985613        7.44649692508288        2.38538965400803     
   5.65184178814404        3.98696937248419        2.48809892590395     
   5.68325658975125        7.98057780442955        6.96572751831169     
   1.91040500586145        3.54200468147102        2.18832593391861     
   1.99569857386207        7.77690810944609        6.25229974893159     
   5.83589755478689        4.05147378765932        6.64246665651103     
   1.91202921817708        3.76598242417509        6.43797532601137     
  6.149924540568844E-002   1.84937336143819        4.37952526869025     
   3.87181732413963        1.85085750938115        4.27983332428417     
  8.542672594087973E-002   5.71437671526706        4.26747099404660     
   3.91812900448857        5.73220243099472        4.30704675593869     
   7.57546922275374        1.78291231355270       0.201334135941562     
   3.66001059612534        1.71956491528314       0.222573570026244     
   7.51640147561492        5.88760866065206       0.325983294267432     
   3.70982951158773        5.81217488763597        8.45927121364067     
   7.33825079446930        2.03925030251955        2.51297958291938     
  0.482800842584794        7.58499822193750        4.30954295152007     
   5.73873057240261        1.40046107984637        4.39147945212231     
   4.18015353762354        1.96395520054196        2.22331922438973     
   3.57450006240622        7.56505214305955        3.95104885927025     
   1.75527931898064        2.21198306954370        4.36086029184074     
  0.350833826579844        5.31484732357910        2.25460577340119     
   7.18526056172852        3.85822750751643        4.78192215034939     
   5.87526296577386        5.83897692326698        3.89949447343658     
   3.25595299221337        5.26720508790374        2.16820160292931     
   4.07587881783505        3.89042726126866        4.49434814970296     
   1.82991910237570        5.39430624958220        4.78469598443873     
  0.123341965588444        1.03702277614510        6.23459678689887     
   7.42274534452739        8.09522958630010       0.828706613504062     
   5.69616956073317        1.71583864169427        8.00741511794806     
   3.55567862562235        1.56358497595859        6.26903031110212     
   3.94837809758890        7.80192616408151       0.858046763559087     
   1.85748536580720        1.74779891865562       0.623374202280111     
   7.03659449131779        6.08679401686853        6.74208473578406     
  6.906403413761285E-002   3.75337806314611        8.13294898183706     
   5.79498690294450        5.50182436281846       0.662183733380227     
   4.14027080571211        6.04615812369888        6.70017160632996     
   3.61979429978963        3.76909861781462        8.22269964294134     
   1.65755159739721        6.25323925698465        8.03042847317939     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.027820249103     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.120298460022701       0.313218210713312      -0.127751222250254     
  0.620028184609292       0.239280647277703       -1.40981860416714     
  0.838054492004022       -1.23281602826083      -0.405926117128789     
  0.467687408513069       0.893874894322102      -0.244648130617399     
 -0.902244170994854      -0.694258286109370       0.438720109196920     
 -0.753649947591887      -0.284712391078066       6.470872015754056E-002
  -1.39997663515657      -0.526029537888504      -0.131840378539748     
  0.117587009565379      -0.409087011631175      -0.282752934392307     
  -4.00654519008564       -1.13544306425345       0.698853252909289     
 -0.123370763276284       0.193869679125063       0.287746400332505     
 -0.749945271801808      -0.682943430973979        1.22730833629846     
 -0.751332783322703       9.409063713717736E-002  0.212168009638032     
  0.129398544114638       0.233720770728711      -0.312040163079171     
   2.06842944500746       2.336824220704779E-003 -0.503049101453727     
   1.78069807607691      -0.169001267791916       0.735025576713829     
 -0.193283519882509      -0.467495691395924        1.60579786508370     
  0.355925657008959       0.445266332115195       -1.18137675552958     
 -0.545486386617112       0.346545224826257      -0.493299299815378     
 -0.374975462281469      -0.706514407964572       0.589849044779567     
 -0.725386899205009       0.275074862546193       0.525636220021896     
  0.174626422370578       0.412479634166764       0.993801585702858     
   3.42495776554538       0.197123133574632      -0.502835716624647     
 -0.104928024137041       0.808008453593865      -0.467155173457320     
  0.999842248535433      -8.315552772061961E-002 -0.176351657156362     
  -1.64551583934665        1.64769194490574       5.727471465218990E-002
   1.40839643374859        1.87922539861303       5.784718067862872E-002
  0.201891988885083      -0.527747007648045       0.362281588153770     
   1.50476867859166       0.330050015114758       0.259090253409537     
  0.695093871421297        1.13270404934406      -0.642638380365771     
 -9.895039886905660E-002  -1.55592867318959        1.36626505567293     
 -0.522718777199604        1.25308300440578       0.354919877142575     
 -0.289322846621718      -0.332012666624367      -0.118609862983701     
 -1.544842157130553E-002  9.766613670191068E-002 -0.185600355643907     
 -0.878740796994522      -0.714861382315783      -0.308505887774877     
  0.442597489074179       0.266917011092530       -1.05454205671400     
  0.699534087302047       -1.27298864309439      -0.382743921924705     
  -2.30283051368858       0.163813477941278       0.635635481865015     
 -0.443105697630539       0.221325098371412       -1.39742901717731     
 -0.410659849230916      -0.182570442967429      -0.557061615273892     
   1.42991630539242      -0.501077562380802       0.385328486811852     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   41.6408050825525      -0.379459556454566       -8.14720048347344     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.98168885341973       -8.17515097924597       -3.74575406303749     
**************************************************
     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
--------------------------------------------------
  3.963002879007120E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.65549737921473       3.108226047351815E-003 -1.205685306577648E-002
  3.875945440706191E-002   8.14174477965806       0.465348225546637     
 -1.660930469704557E-002 -1.706255331727487E-002   8.17498194618477     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.73504391790936       3.523379016390894E-002   2.30365204891386     
   1.82046932480480        7.45955045694177        2.39531371511749     
   5.65676275695413        3.99884990347227        2.50316093516814     
   5.70173379646028        7.99153700424182        6.97255288705427     
   1.91498585267894        3.55772190776464        2.19227133741595     
   1.99114116131754        7.79215076318691        6.24052029046746     
   5.84407240350389        4.06228378319792        6.66643657350951     
   1.90347498642082        3.78121085329436        6.43368117261715     
  5.213678393377630E-002   1.86539153560055        4.36381783710258     
   3.89869860021486        1.84326387599668        4.28759535157200     
  6.571228097295286E-002   5.69115316201975        4.25552978674215     
   3.93293831160497        5.73938121189486        4.33104711045830     
   7.58404545028503        1.78989486411442       0.215217768417747     
   3.68475710864819        1.72506666001768       0.262251657002558     
   7.53114857336225        5.92650480547309       0.368998030136582     
   3.70376795659194        5.82394072302744        8.46356510150892     
   7.31030726943236        2.01798736605869        2.51620456486075     
  0.462455010882055        7.60384448970808        4.30412965553294     
   5.77329756335641        1.40217120021244        4.36109364149611     
   4.23522521695723        2.03137424766257        2.23669517668727     
   3.55494494280684        7.57271149199399        3.92860085335007     
   1.74906283349895        2.19997986960399        4.36147206304719     
  0.371666100148153        5.31472808077812        2.25464549852769     
   7.14117835610975        3.86830256322819        4.81032198505821     
   5.79327126506934        5.81226297404808        3.89277907763901     
   3.26181674489726        5.30554038458571        2.17987188833040     
   4.10223219231876        3.88000808087089        4.51329673110948     
   1.85414817400036        5.42108305341687        4.75152070420309     
  0.127061555018050        1.03719644767777        6.20301062289098     
   7.41830801456844        8.14225641164099       0.843872915599825     
   5.68549062713223        1.69488157234323        8.02439697524460     
   3.55462870343802        1.53978636269066        6.27400503249685     
   3.93417286192025        7.81215990563470       0.850673218234885     
   1.89003400242890        1.75133992283648       0.603525523698820     
   7.02466318858360        6.05075330398237        6.74228154462461     
  8.631994867523488E-002   3.72872000216675        8.11405057490039     
   5.77835421082032        5.54039228673185       0.726034795096379     
   4.14731288722261        6.06398528888683        6.69015427003282     
   3.63443659056976        3.81762926269143        8.24454535498632     
   1.63037006620781        6.24595369267245        8.07327438349822     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.921937545565     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.220766446468606       0.213876112493577      -0.212557132191397     
  0.612643230046039       0.151354830367934       -1.40836609803596     
  0.703211014622919       -1.37608452139778      -0.652346330599220     
  0.362346879369776       0.744172397676936      -0.237672858821780     
 -0.578242545242586      -0.582042478351502       0.299613730853676     
 -0.695168457291389      -0.297335909046553       0.153077872990037     
  -1.65913019938644      -0.521684627415961       0.159841095575907     
  0.292564457666926      -0.429940424459935      -0.202911415433245     
  -3.98181282344532       -1.32215089938860       0.681732343346622     
 -0.170693597865561       0.364572861040695       0.355112553688800     
 -0.733313121961394      -4.065323561871157E-002   1.32018767748775     
  -1.23313954327082      -6.256995997924186E-002  0.160955491003816     
  0.177285892156843       0.408608224428749      -0.288617298850092     
   2.12522668808607      -1.412922005585115E-002 -0.824442233759745     
  0.749232537823083      -0.474035666343104       0.419126991913243     
 -5.539835095933166E-003 -0.362920704163816        1.68227046910629     
  0.765712895939608       0.625290329804000       -1.28480973877003     
 -0.667238470323046      -7.931170964245038E-002 -0.519042211779914     
 -0.718630038968246      -0.823712529850792       0.950954824350949     
  -1.10938163600262      -0.198872465775449       0.384177436686293     
  0.424856973186617       0.526724168872951        1.19807385440386     
   3.46103993500772       0.360225651418876      -0.555301918935854     
 -0.350522970072597       0.857219581728537      -0.345937323770782     
   1.47620165147736      -0.208405628013674      -0.513052029337737     
 -0.299095102307698        2.06994602368821       0.287416474477418     
   1.12543317158784        1.53262210788160      -5.163570107795149E-002
 -5.905963358136639E-002 -0.337383959330627       0.420182633491175     
  0.998054463708992       0.111835586289609       0.415109360855938     
  0.579794946209045        1.09252392434778      -0.426859400434869     
  3.077914643648693E-002  -1.89600874460511        1.30153198836637     
 -0.517113649104273        1.38145798086798       0.348518453467143     
 -0.184863256373731      -0.278273470005508      -0.204103381795958     
  1.742649936989853E-002  0.141797494513489      -0.141661896902631     
  -1.05896462610131      -0.581006065119250      -8.833877314867876E-002
  0.643626936203380       0.557568144658565      -0.644287970869977     
  0.599405704556324       -1.20398449808604      -0.306275467838850     
  -1.62150210754989       0.336257030311751       0.228215551964008     
 -0.584649329861348       0.227531653662970       -1.12354972591768     
 -0.541971107210157      -0.404513395366417      -0.696751453468415     
   1.84277999443231      -0.222299836500274      -4.213097168471160E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   38.4958469770162       -2.63316435166486       -10.2307936520528     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.74321250978727       -5.99987705687027       -6.67516407706453     
**************************************************
     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
--------------------------------------------------
  3.963002879007120E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.66289142069232       2.632789786686861E-003  3.804761830447975E-003
  3.882513258830513E-002   8.15440751132300       0.463402635873850     
 -1.661114934172829E-002 -1.706444830016011E-002   8.17588986720986     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.75281871289145       3.862780031302022E-002   2.31352069620262     
   1.82771037605123        7.47234716739843        2.40472721433643     
   5.66466077030525        4.00828239402308        2.51796824311373     
   5.72040317910292        8.00373692948365        6.98084542926051     
   1.92002287323646        3.57108856485374        2.19642449089144     
   1.98641721001649        7.80657095695319        6.23157011196181     
   5.85113941279904        4.07234454651673        6.68894220491619     
   1.89404434907508        3.79568070035295        6.42801496907590     
  2.730466757231765E-002   1.87667980330800        4.34953662739334     
   3.92511537456712        1.83853338452572        4.29430012499762     
  4.140996690037679E-002   5.66782661336984        4.24988731639785     
   3.94322005689415        5.74985211858797        4.35629793506317     
   7.59082648545087        1.80277338498428       0.227765815268947     
   3.71908938127313        1.73061477126197       0.296759170511073     
   7.55222106784940        5.96330282438173       0.412584802090252     
   3.69888510382784        5.83573389383597        8.47769648831968     
   7.29455981272490        2.00374847706222        2.49977303538945     
  0.431791082095659        7.61621803670106        4.29300189396200     
   5.80757892795775        1.39716274265215        4.34225675005900     
   4.27554436725814        2.10085093311963        2.25761258441054     
   3.54099187247104        7.58839669913954        3.92775864513532     
   1.78858658686059        2.18828714379067        4.35517668544951     
  0.387168018854392        5.32523002792280        2.25018376446496     
   7.12443104592167        3.87734470387919        4.82983490873192     
   5.71292941590706        5.81619236819200        3.88602755156176     
   3.28076550302643        5.36312441474155        2.18774179174829     
   4.12742014874291        3.86837851613411        4.53880857962009     
   1.88787871113213        5.45224529412848        4.72614288409600     
  0.139614795690442        1.04557474571173        6.15915882168878     
   7.41278377960579        8.15508171532798       0.875530155897023     
   5.66590615608783        1.69281667188873        8.04489454211467     
   3.55382735001533        1.51182622116848        6.27328239450599     
   3.92207955901397        7.82270464502429       0.840798613075891     
   1.90415175757544        1.74399235912653       0.580371486415016     
   7.02713269690954        6.02934293966665        6.73981991644594     
  0.111519012758340        3.68849544733637        8.09523553912917     
   5.74619770388965        5.58144656242712       0.791800276840763     
   4.14447384527315        6.08192322340064        6.65991854407412     
   3.64110669172667        3.86119205930360        8.25594238130942     
   1.61875653936856        6.23825904884468        8.11564661978492     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.131309479577     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.330383530334145       3.931050585019651E-002 -0.256645524413119     
  0.610766450021896       0.168445068589299       -1.28930760303840     
  0.596038462655191       -1.33729863859728      -0.742570597837736     
  0.194169100172924       0.572569749619648      -0.228404580275126     
 -0.203223597065673      -0.477053660268509       0.207997713125626     
 -0.519106564571517      -0.275204390272746       9.840400864136538E-002
  -1.89351738759698      -0.443723991058146       0.301328761247032     
  0.553339096281421      -0.493488047631962      -0.297073801132157     
  -2.47146077924660       -1.28363589606499       0.490580200202466     
 -0.362920933636740       0.470249424976036       0.463308908028777     
 -0.420446310601469       0.636132312811790        1.36840653048891     
  -1.98067549299531      -0.173012132470339       0.289701716362227     
  0.244250235659627      -1.884436393223813E-002 -0.132574924250350     
   1.64068016468287      -6.534593409088099E-002  -1.04212024362837     
 -0.344022852008677      -0.685993745458543       0.184553639994193     
  0.237438432007093      -0.154884890904984        1.42911647144636     
   1.03535289143453       0.804646123510798       -1.14481251386258     
 -0.721635739937450      -0.405730516640217      -0.534535439825833     
  -1.01044203602794      -0.833751594830662        1.21351474616559     
  -1.41532782617091      -0.650704195581060       0.257997681632197     
  0.596183734435698       0.635590983934828        1.29309537556139     
   2.11386703075939       0.288893508102845      -0.670314283620568     
 -0.528622009740273       0.758864006455951      -0.210193846588162     
   1.63408789815893      -0.249675782589116      -0.699190815925215     
   1.12451901785940        2.18260220851848       0.351493416611711     
  0.712962781065251       0.964822560336241      -9.431291608181082E-002
 -0.158468073743300      -9.576890651507733E-002  0.434904615948279     
  0.400493697767444      -9.303607715355147E-002  0.517315630300992     
  0.291640354810693        1.03374690679849      -6.893171520500091E-002
  7.710702404344157E-002  -1.69457940240574       0.984457559861368     
 -0.224953696833754        1.36201700814077       0.285375064692761     
  2.491309545398344E-002 -0.237548920631782      -0.300615476240399     
  8.449446952465509E-002  0.180236787859949      -0.117306686426670     
 -0.892469066439921      -0.397589956989519       0.114880227014576     
  0.785528620139263       0.699557409590716      -0.206267780738948     
  0.362099155840185      -0.796632216685790      -0.233165468744853     
 -0.752983302772174       0.486459085772750      -0.320782743323883     
 -0.599997295546593       0.203165950765792      -0.599801672920819     
 -0.611481150618883      -0.552344260544894      -0.730293836695633     
   2.12703990544966      -8.105226549054190E-002 -0.348405126231797     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.8673628326799       -8.48002111970551       -15.5414430959862     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.33361064109815       -4.53514716181774       -8.96310003260427     
**************************************************
     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
--------------------------------------------------
  3.994982672494548E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74374704302062      -8.338855366865372E-003  0.123162836967393     
  3.914109485781206E-002   8.21857921384001       0.461892440257978     
 -1.658930072524174E-002 -1.704200346040240E-002   8.16513613321901     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.85468560226203       2.492351911848670E-002   2.37292141454987     
   1.91129096017672        7.54908460301203        2.43142590235599     
   5.75817116205569        4.02844543232767        2.62535559884621     
   5.83858777133093        8.07508344663271        7.03334323132376     
   1.96130194819904        3.61072620354748        2.23578319978168     
   1.96093610601058        7.87738401182938        6.17355752197483     
   5.83302788654515        4.11362241548048        6.84208136974143     
   1.88832926714593        3.85809124855040        6.35259214232793     
   7.58124858727759        1.83763856677461        4.36972196071513     
   3.99883077455720        1.85056944775012        4.40131471997529     
   7.58820736179138        5.66697806282993        4.44175495613107     
   3.85230567336791        5.82093882700685        4.55159698517922     
   7.71413366345362        1.77336360141666       0.351552123090708     
   3.92919502276750        1.73610652864172       0.395908150641272     
   7.66127054743782        6.09156127792259       0.652553875190116     
   3.76651382179048        5.94561239690468       0.458363434078003     
   7.54233993317015        2.16816085053356        2.36679610517754     
  9.666396735909608E-002   7.58419229897221        4.11013858038117     
   5.72611364875167        1.18564542279013        4.60753702684893     
   4.09671858137097        2.24155144235044        2.48850576181173     
   3.62656530893214        7.80087409179425        4.29138647534150     
   2.12253343716519        2.15638081084569        4.11102687854586     
  0.313747319846247        5.43980102008538        2.26442335894571     
   7.50842839008472        3.77633062169112        4.87887825118400     
   5.79685505576464        6.21435573152730        3.96314065958394     
   3.44305145455887        5.63175861708819        2.31090947088126     
   4.33337073026821        3.90694842337495        4.87345225216285     
   2.02045922575040        5.57784855892749        4.75341502783678     
  0.158117761734787        1.31411974588751        5.99957203535995     
   7.48793452247400        7.97682481134185        1.17153205858538     
   5.80909342973920        2.02579594548920        8.20779815799455     
   3.67096832284905        1.21963606209253        6.11182732648842     
   3.99420799200102        7.89228080271362       0.823926082316897     
   1.88870064114026        1.63514441821819       0.531913598113503     
   7.36465916899402        6.10515992443231        6.88843428091827     
  0.172692386194682        3.61264720556074        7.98286077426943     
   5.70486231233849        5.86030136156764       0.912493501404106     
   4.03853850620833        6.23583291665297        6.52335516846247     
   3.59820764831120        3.99406143640584        8.17740356925824     
   1.97213825476031        6.14588899301252        8.23046186031069     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.297187101714     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.21104558388264      -0.531293231394165       0.432808260243522     
  0.543750546349953       0.549816277977720      -0.293061324109923     
 -0.181532859189941       0.448323040143556      -0.495466223685013     
 -0.801805521027381      -0.220860833386732      -0.127249941106424     
 -0.110869160510129      -0.404773967448558      -0.541313529399053     
  0.464737975038648      -0.382789055092727       0.457348406309411     
 -0.348619993098658       0.243101788496157       6.798717206159152E-002
  0.398664281448298      -0.659680421293081       0.347672894069117     
  0.999992499428005      -0.242987168055244      -0.134182147074470     
  -1.56360194510951      -0.314028952497263      -0.290791659129156     
   1.11758497530270        1.87609635751211       0.322807158365720     
   1.57163655188857        1.28671410325726      -0.312437592739687     
   1.10498891389811       0.215100252643155      -7.611585080495527E-002
  -1.38874562214157       7.015397710611321E-002 -0.603221192416291     
  0.390281968075002       -1.42052147664556       -1.16051992594988     
  0.796572569199152       0.180883494884604      -0.582959155297668     
 -0.927205634233456       9.804783118746864E-002   1.42530138219648     
   1.25728764501704       0.561779346590287       0.228433159027261     
   1.27160063042671       0.574208713618011      -0.905087664147488     
   1.16115758611297       0.136083976256840      -0.607982176501532     
 -0.883489018101304      -0.534376163148508      -0.562060656536882     
  -1.25989838152620       0.125490797874374       0.480718064882634     
  9.116581918990629E-002 -0.325297652886129       0.304034393074772     
 -0.687732203667063       0.820350064139837      -0.257456044004954     
 -0.856135619636820       -2.06628204315636       0.670659375802944     
 -6.950390418831613E-002 -0.740611630737155       0.749641118283308     
  1.916196281917317E-002  0.311878835542146      -0.375000486359962     
  -1.62285548449928      -6.777779529441530E-002  2.773746807380632E-003
  9.073388630405749E-002 -0.416305231449620       0.925691141200300     
  0.435996799012630        1.59032624238983      -0.692251239155770     
  0.154519355083801      -0.532972458066609      -0.152512765036058     
 -0.157689915098901       0.351313446709373        1.07556196247453     
  0.456080599526997       0.552099626356869       0.352531821387505     
 -7.735293643768579E-002 -0.116997158732564       0.179777567609061     
 -0.183628064851773       0.301019739120850      -0.193958159180784     
  1.768080360912234E-003 -0.105252153413263      -1.199261684346657E-002
  0.512240130823912       -1.09965858246882      -0.542818804013219     
  0.899226686665405      -0.106133324700784       0.791772874651666     
  0.358525611018042      -0.642171357251494       0.133434794004483     
  -1.77671744034826       0.593566822875041      -1.725374445959322E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.9011356711357       -59.1675766761825       -37.2677216448325     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.47806248784293       -5.05984302238385       -12.1220756498663     
**************************************************
     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
--------------------------------------------------
  3.994982672494548E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75582327227967      -7.880196735711694E-003  0.136710769176548     
  3.916113036598779E-002   8.22225459391855       0.460846760592945     
 -1.657427979725324E-002 -1.702657262874506E-002   8.15774293902119     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86181937371582       2.052792507580925E-002   2.37662637037282     
   1.92597124702548        7.55800624940460        2.42843610996131     
   5.77197867046400        4.03256882598535        2.63733091588830     
   5.84759916381428        8.08136593710282        7.03161075422733     
   1.96561569209028        3.61155200233102        2.23608900084990     
   1.95913587884078        7.88092190910528        6.15810226172959     
   5.82248704402098        4.12101138129430        6.85687875966797     
   1.89245387464724        3.86016683276284        6.33340309539206     
   7.58688756449295        1.82847738231330        4.35618393429331     
   3.98579632936791        1.85390032480324        4.41766508946429     
   7.57730495881878        5.69764099166276        4.47473305308321     
   3.84372975097650        5.84505440107327        4.57394964926379     
   7.74541698555989        1.75074330087777       0.375552651426656     
   3.93119490343249        1.73607328633111       0.391747762750812     
   7.67982131046290        6.09171204835505       0.657243200048227     
   3.78862791636413        5.96208330729711       0.473824684841069     
   7.57614208634122        2.22590609706457        2.39708880793598     
  8.215640206650780E-002   7.56683426491830        4.08148783033181     
   5.69191834111580        1.16367086225581        4.65276119485159     
   4.07366564783310        2.22963212528504        2.49852088223108     
   3.61657144683573        7.82042700479511        4.33852966829169     
   2.12599753433981        2.15636639959269        4.07083531361642     
  0.309087360028714        5.43234484507612        2.29051753307980     
   7.57075284020520        3.76847142067656        4.87629736716273     
   5.81633139035108        6.22735043004920        4.00663104353393     
   3.44486454652772        5.61563212559235        2.36753720376639     
   4.36396894731093        3.93821717117463        4.91465883385015     
   1.98847559765667        5.58726159619234        4.75971931627853     
  0.150068135836428        1.34541762626004        6.02680116719715     
   7.53157983325054        8.00502351886364        1.17307982502635     
   5.87672954123322        2.08083523546427        8.20433247648026     
   3.69999197104565        1.18241011665724        6.07613592691871     
   4.02845654166871        7.92070731871418       0.841483895120422     
   1.90632269657192        1.61781330524343       0.541849579942783     
   7.42657571231464        6.13741442224647        6.91247276682018     
  0.154809416240889        3.64615536089188        7.96602133030727     
   5.72961520777747        5.86115812536996       0.867246141115535     
   4.04630104773687        6.25500032435524        6.54837733307403     
   3.60021248104245        3.98679371596155        8.15835352667742     
   2.01173613833777        6.14423318552596        8.23120496263832     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.998417969298     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.19507250567757      -0.481059904145891       0.479439683535222     
  0.482823427138680       0.405167870800230      -0.285944304525820     
 -0.172830599603184       0.424144343170280      -0.464708177457630     
 -0.635878334472463      -0.222293141893695       2.360940847301309E-002
 -0.178539336951828      -0.209685849665379      -0.618293456507721     
  0.252829457483419      -0.375546514739918       0.687074803230307     
  2.945867899311220E-002  0.210223090189818       8.324430927263349E-002
  6.808018915010783E-002 -0.675247938426003       0.491137424080084     
  0.971527833594383      -6.886055717031953E-004  0.636568057370182     
  -1.29599600358623      -0.227128983491600      -0.880439258694713     
   1.49444424330164        1.12744109045104       0.277871704678279     
   1.43733137209388        1.07227853978215      -0.292322720922369     
   1.11322348098977       0.985870206743132      -0.453684223446385     
 -0.941028883404904       0.296620640988676      -0.512637943389440     
  0.627683379241516       -1.46324571547301      -0.803945725820255     
  0.740525688664045      -8.201925604512939E-002 -0.552794917919180     
  -1.15248225266308      -0.293786483155260        1.14642471994732     
   1.33055278665029        1.08594035616388       0.293552167210171     
   1.89112886377790       0.711478057085318       -1.46513107063246     
   1.57507667383855       0.225155909263796      -0.686166403839148     
 -0.837597664990651      -0.730158911691900      -0.891037533634288     
  -1.28526062080182      -4.065252110127825E-002  0.873588302724229     
 -5.908545718745686E-002 -6.593475700213094E-002 -0.179303104679092     
 -0.982859084346086        1.04903607213058      -0.245342995856542     
  -1.22527964179071       -1.89598498751723       0.455337263247198     
  0.222049914137331      -0.425364624720496       0.348584028551047     
 -0.200005800601467       0.116089155222696      -0.585235207635104     
  -1.17059155455325       0.116370570742950       5.003432053858083E-002
  0.168617081127648      -0.543039497345786       0.365844009439527     
  0.226339379889779        1.21441711623644      -0.435344185612906     
 -0.710329768017504      -0.949151573854363       9.332307022507280E-002
 -0.619269989374606       0.405267784449744        1.85730818157823     
  0.470077783168703       0.374028493514708       0.470106991313622     
 -0.200234999596569      -0.102279858797918       0.138821145242984     
 -0.264377003612903       0.359814781167106      -0.392740799145618     
  0.377832876282831      -0.372034138215656       0.130032425990088     
  0.331642317549850       -1.04173072423187      -0.185954980783715     
  0.864592205818649      -0.119340936882601       0.602890826420652     
  0.442361578206095      -0.602982442409944       0.267490023385414     
  -1.99728991380929       0.715776737244388       0.142334225143011     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.8152928339068       -62.0235110532363       -37.4726271091793     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.44461349884349       -5.79058673816235       -13.3803729063767     
**************************************************
     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
--------------------------------------------------
  3.994982672494548E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76703668421821      -7.287950708901932E-003  0.149062810849246     
  3.917178128421634E-002   8.22432245109087       0.460565893890035     
 -1.655807498635899E-002 -1.700992560738552E-002   8.14976704605320     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86583085952701       1.631951226677380E-002   2.38189440034417     
   1.94159960456561        7.56696364556207        2.42672271833744     
   5.78570469836796        4.03591934942043        2.64893305862823     
   5.85618897018163        8.08668967760461        7.03047323881136     
   1.97063412709316        3.61207450651024        2.23474517766567     
   1.95580999648025        7.88230683075237        6.14415621020953     
   5.81195143879333        4.12952102758507        6.87170864690392     
   1.89738091358265        3.85912624943889        6.31433726783626     
   7.59672350515516        1.82078010459512        4.34426859483669     
   3.96740240568673        1.85697937810943        4.43021380165022     
   7.57228584595454        5.73059118639031        4.50691444301712     
   3.84001255909670        5.87392480329985        4.59619054038954     
  1.258495677543735E-002   1.74070407128346       0.248805035434133     
   3.92610307776683        1.73651365728907       0.382609383556099     
   7.70088883666995        6.08238837067055       0.658692322382247     
   3.81350504092586        5.98049944296715       0.485870358667942     
   7.59150040631816        2.28040758130568        2.43904959617508     
  8.761942410869512E-002   7.56335628815811        4.05914066603592     
   5.67321347323559        1.15110982063436        4.67718624938418     
   4.07375664115491        2.22195831162486        2.50053507714488     
   3.59899827839709        7.83028951984809        4.37343308097662     
   2.11752576074072        2.15441948508318        4.04607505469179     
  0.305736331296074        5.42124229616353        2.31218612414471     
   7.61693251750413        3.77835708895987        4.86946768942861     
   5.81679518077958        6.21494369339527        4.05206263135633     
   3.45253988948824        5.58961774038321        2.42905292195319     
   4.38813867419438        3.96648744274418        4.94350462516448     
   1.94399327532082        5.59405040172737        4.76642129761443     
  0.144128905792548        1.36446786797536        6.05790201023075     
   7.57669331460685        8.04450991099981        1.16457311838656     
   5.92485156883311        2.11885301109374        8.20293424316026     
   3.71710003706300        1.15179590956279        6.06836086218380     
   4.06971203918366        7.94956498052152       0.865990790216904     
   1.92491846414947        1.59883103444231       0.552647980037610     
   7.48431733645090        6.17223715065188        6.93035398575947     
  0.140610702364426        3.67512757167903        7.95032825197787     
   5.75286446746132        5.84584864907279       0.820704326217934     
   4.06758327587012        6.27090414117766        6.58321131129676     
   3.60735259767651        3.96956549269618        8.14772986881447     
   2.02705212836731        6.14679049186775        8.23726264520317     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.897158478467     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.07894327624292      -0.490250792804329       0.497945903396454     
  0.376632802392795       0.206117139778606      -0.309155745292421     
 -0.151983591625416       0.419171973267881      -0.397921736507806     
 -0.441936520686166      -0.181079165886027       0.163299547400200     
 -0.216890867882314       1.856341021053865E-002 -0.643273093276677     
 -1.284891869743763E-002 -0.382444449902227       0.955413152871684     
  0.331833346275744       0.147126347372198       5.607720768439751E-002
 -0.233478630873487      -0.645682194629709       0.572671809293507     
  0.973879797103129       0.265683652589501        1.35191344207145     
 -0.918672977192327      -0.202972151310411       -1.17049058649239     
   1.80086088058512       0.394701255366915       0.258518490073117     
   1.19182660494317       0.648824884747022      -0.300108705777643     
  0.907295562273662        1.58550778094529      -0.813031779546508     
 -0.590371808610155       0.515674655269494      -0.455063317239801     
  0.827013756923716       -1.35123023876951      -0.493839810206338     
  0.471297953366831      -0.328277158764016      -0.517121532944020     
  -1.19780459141691      -0.621300266928986       0.713224563102774     
   1.17670137263199        1.48947814726403       0.272839836066607     
   2.09995277672298       0.817851673760766       -1.82487772922899     
   1.67228920605862       0.191332910443233      -0.586975572619518     
 -0.700481271984497      -0.816029028129501       -1.14088092902751     
  -1.19864655272207      -0.191386207887546        1.10759684440728     
 -0.191416292771028       0.180062289269889      -0.555550925340310     
  -1.18387949955211        1.00502300239894      -0.162784825943530     
  -1.26971676614379       -1.42131076039183       0.235625018178538     
  0.394675067178278      -9.939208556391775E-002 -3.903086268813418E-002
 -0.459167426593232      -2.194708072438386E-002 -0.701055839434741     
 -0.573800855687456       0.301231380921701       0.134830895765351     
  0.220107462473603      -0.584235868510380      -0.135196738771927     
 -5.804038809044246E-002  0.611703507282319      -0.111344301524097     
  -1.18938036154638       -1.25902052139404       0.286350908516508     
 -0.893819370729216       0.535461064344683        2.16318872983629     
  0.455419762287532       0.216656822265623       0.567137105563798     
 -0.250121686526755      -5.528592104617239E-002  0.160561983291641     
 -0.357715440231866       0.398144562629903      -0.565012115152282     
  0.712215098928839      -0.480825364567533       0.243581335647483     
  0.221543445629284      -0.890448346896816       0.116058094133627     
  0.730803265298070      -0.126146220102697       0.401081063908358     
  0.424812556314353      -0.591244283233404       0.333446806885057     
  -1.80236433474919       0.758320325142134       0.322488810925378     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.0678636381687       -63.2887109825330       -38.8906301958948     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.443945502660334       -6.25752495675293       -14.8687574679526     
**************************************************
     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
--------------------------------------------------
  3.994982672494548E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77961637274747      -6.811347856506078E-003  0.160002864232751     
  3.917875059749108E-002   8.22515139519905       0.459117855443695     
 -1.653920932438828E-002 -1.699054512343159E-002   8.14048150106269     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86814303548643       1.227748885234375E-002   2.38709300075006     
   1.95908659528667        7.57483185462213        2.42321093894390     
   5.80147939842202        4.03858755441657        2.65764157243375     
   5.86501237962585        8.09028331579932        7.02649930301765     
   1.97645655927626        3.61305631177660        2.23134085440643     
   1.95308974395518        7.88163388819856        6.12973663863915     
   5.80265647555405        4.13698002347866        6.88367054014735     
   1.90277645788842        3.85573096714850        6.29424882011255     
   7.61304924299663        1.81503171119501        4.33596450585106     
   3.94656851741259        1.85894638900166        4.43470005133286     
   7.57706633944109        5.76253288242419        4.53600607090042     
   3.84420126457813        5.90527276254181        4.61449368226325     
  3.818716101382825E-002   1.73029223199766       0.255636008134531     
   3.91882910775881        1.74074053627815       0.369815326968301     
   7.72654908793663        6.06679034901958       0.656750913554651     
   3.84279392311445        5.99946260480507       0.494744567512438     
   7.59322314946410        2.32736256905545        2.49247869477050     
  0.102177488502076        7.57980953198821        4.04015351859332     
   5.68106182507072        1.15882753154497        4.67557414824718     
   4.10296974744398        2.21688972857197        2.49406640059623     
   3.57104441862326        7.82985187964909        4.38619326825046     
   2.09788344705395        2.14748622591654        4.03914100348481     
  0.299780601437408        5.41308328279249        2.32487030048360     
   7.64865234926911        3.80273793357245        4.85706427095563     
   5.79915636660528        6.18667472433713        4.09802727281050     
   3.47152553502550        5.55850816381502        2.48870061197596     
   4.40491998212017        3.99157084686358        4.95555530317673     
   1.89272259019905        5.61165911376967        4.77751418444320     
  0.142701128833519        1.37577732229556        6.08884887828582     
   7.62020020396831        8.09080514565103        1.15141371229548     
   5.94912417412502        2.14013083837145        8.20395810724695     
   3.72107270958767        1.12902239968494        6.09456835145582     
   4.11878955289090        7.97674243764580       0.897007923075321     
   1.94324017649539        1.57910771136999       0.565814569239053     
   7.53951367457394        6.21142084436013        6.93486851971313     
  0.136792236373700        3.70009953729763        7.93378333783205     
   5.77482198477396        5.81303531541778       0.775743743980294     
   4.09659453157098        6.28501054950380        6.61768012658340     
   3.62242931525751        3.93534401205334        8.14007608739268     
   2.02318703601866        6.15672076436963        8.24556870953791     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.157868791837     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.902100070866949      -0.449713145091715       0.491523833004647     
  0.213545827326594       6.594069235594285E-003 -0.347417291617509     
 -0.156992832178970       0.426985777503654      -0.283528527667201     
 -0.228341617186007      -3.861653181502587E-002  0.225109923105497     
 -0.227740215043070       0.228818177789077      -0.622467642440500     
 -0.350834434852861      -0.374522497718558        1.25153961001503     
  0.578446277613175       3.027098361059547E-002 -3.622098753941538E-002
 -0.473509113218230      -0.579162841420475       0.591600530481985     
  0.972534063184079       0.442927693457923        1.97320442506794     
 -0.444147275422101      -0.335615841881875      -0.977785001078829     
   1.89495454160408      -9.052552208188756E-002  0.217817748698496     
  0.931036478199409       7.203827134995661E-002 -0.337405519404976     
  0.529365347661846        2.07506493693324       -1.14721207805696     
 -0.284462961575787       0.676537173177181      -0.464583198613494     
  0.974989560261564       -1.17683209490044      -0.323806400569747     
  3.541939489848285E-002 -0.509395459756506      -0.470237779973724     
  -1.06614477165347      -0.843681032185450       0.132791053736798     
  0.875027607112194        1.62155993695652       0.217186528914362     
   1.81166290206277       0.825891419751079       -1.84570738620909     
   1.41233243920498       9.349460603554330E-002 -0.296341042401990     
 -0.424589821263516      -0.738750660746820       -1.25210220776566     
 -0.988096031147806      -0.265863561695916        1.11716103219750     
 -0.252335634308233       0.358485901844750      -0.779587255349130     
  -1.27620328776700       0.831084531081373      -1.018961607110614E-002
 -0.917461612126131      -0.808606086612400       5.814985611012871E-002
  0.410393590607971       0.162328465854982      -0.366980971072105     
 -0.739975581376824      -0.114392566007513      -0.700141770429402     
  5.766221121949119E-002  0.391857677214150       0.204913713866632     
  0.240456894808476      -0.552246047717855      -0.532422015877225     
 -0.366060716540945      -9.850407698847767E-002  0.216615647102654     
  -1.26517912135966       -1.42264486429380       0.412818215830052     
 -0.843071826845194       0.795778881944102        1.73103812127278     
  0.414761511619393       0.102338159488604       0.628202070330303     
 -0.244955140876380       2.058500549261987E-002  0.231627669427492     
 -0.497368329124757       0.402899255131584      -0.663136135146151     
  0.915388323977197      -0.544174545136216       0.342104489821400     
  0.188524326052924      -0.652015978165506       0.359204240423309     
  0.540970319506608      -0.139341327249168       0.179941331916489     
  0.283678154568097      -0.587228404900573       0.341177690586328     
  -1.29591023158380       0.708263852819228       0.511933484287292     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.0097560165980       -64.0531184248456       -42.0992627200712     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.10256097860305       -5.21243729877018       -16.0317571616005     
**************************************************
     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
--------------------------------------------------
  3.994982672494548E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82181480514183      -6.536157255434584E-005  0.188819974391176     
  3.898375615152869E-002   8.18449986296323       0.457521272022569     
 -1.639256452526369E-002 -1.683989855817642E-002   8.06830397122634     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.88904118987656        8.17369315578172        2.85118912862830     
   2.05099452288693        7.58146170724020        2.37610040712490     
   5.86413141064546        4.04687231462677        2.69788749126384     
   5.89042515888298        8.08139610291580        6.98272958782631     
   2.00178312783585        3.60846180790537        2.18010589181037     
   1.88943226426579        7.83682899874188        6.09007563818959     
   5.75526364149997        4.14803658000918        6.91782862889004     
   1.89798137343732        3.79845186972259        6.15771031193110     
   7.74363638101369        1.76926124060701        4.42264384790192     
   3.85269333634337        1.84672166841720        4.40503759400834     
   7.69593995355273        5.93451751587404        4.66288419945435     
   3.89981481416001        5.95351707226372        4.64558044303485     
  0.170142512067249        1.83875596297733       0.178898006684654     
   3.89841977294167        1.81615232855758       0.226843865885556     
  0.101986928763264        5.86907766640168       0.387645530368492     
   3.94611902543062        6.04289936604302       0.528241360860428     
   7.46899460658982        2.36886477172673        2.61556703312869     
  0.308437696353786        7.96736909595455        3.99488616236872     
   5.85467568128053        1.39666938210198        4.38070039242792     
   4.38287472463791        2.15290175795165        2.49150371263853     
   3.45535529574589        7.73614593324951        4.16043752505531     
   1.88817827717255        2.10173808096590        4.24264662143085     
  0.201883836778692        5.44077222539794        2.22003311686114     
   7.46925308470371        4.06295671273008        4.84505991771915     
   5.78753437327383        6.07256828566900        4.33276509143589     
   3.63190041331626        5.37102334538684        2.57031453744736     
   4.21146930815360        3.98899751731466        4.94350487333161     
   1.75872171462758        5.75847748506037        4.87346526923356     
  0.215250290975089        1.32555364427497        6.05570901458002     
   7.66827976229154        8.10796552725906        1.13236405378648     
   5.81972365145965        1.90682544303413        8.19473393313022     
   3.61487046204133        1.27476057690783        6.41295298371961     
   4.44175095196182        8.10376252645029        1.21498430826789     
   2.04358213556889        1.54600168865104       0.754032558877575     
   7.62777338714085        6.45863237119243        6.75848757584157     
  0.348416576636248        3.70765938307011        7.97191902031146     
   5.95517734964053        5.49058936565314       0.692785652925186     
   4.28325878688811        6.32366584836155        6.73140504621346     
   3.64674763368983        3.51781563620004        8.10999265462680     
   1.89241375504477        6.26196298227208        8.40062062527733     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.526091856824     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.26019597564507       0.813155544951614       0.613836618046291     
  -1.37972277094842       0.209077816786838      -0.530454436206665     
  0.131423675164421      -5.098197591149921E-002  0.836492773624032     
  0.669807140650952        1.06497011989684       0.538892951844952     
 -0.524444334981886       0.142212321230410       4.231630363867640E-002
 -0.427012148419563       0.192454673870707        1.25167518897439     
  0.789464063577633       -1.03334665765427       -1.65367599992836     
 -0.251848153804823      -0.646233962023922      -0.182322713137891     
 -0.200284696721935       0.657113097871328      -0.881749349842566     
   1.38224504380785       5.763233124538681E-002 -0.457743800890544     
 -0.147243212825080       5.698204077941792E-002 -0.375375652817680     
  0.325402091085245       -1.44471940795018      -0.815849464011784     
  -1.27509257101758       -1.53514161332334       0.334811746750514     
   1.10000208060227       -2.73829768533261        1.26436818353038     
 -0.904706633766253       0.548712894964538       0.141515078243238     
 -0.113756138487370      -0.220684654082204        1.12603962992845     
   1.19357047979528      -0.423455772103377      -0.472398370048949     
 -5.621188523385180E-002 -0.885255881000699       0.819007843525862     
 -0.592477729229073      -0.398276086127154        1.93884901616599     
  -1.74322877855768       0.259626669261312      -6.069925128580383E-002
   1.04414920887249       0.457802539780856        1.18561113079758     
  0.596790223831807       0.598220383541061      -0.396836120883728     
  0.598926682661028      -2.126897109549223E-003  0.256445070445759     
  0.170930994511068      -0.395469336511956       0.899965152489405     
  0.294111116842513       0.891408301143424      -0.208747095268715     
 -0.273321974634276       0.534786267477090       -1.02841914943419     
 -0.769546944942408       9.070752232135704E-002  0.394400992762936     
   1.54103806300664      -0.538573082592876      -8.454420484598986E-002
 -0.449674481909156       0.313581691317104       0.692821773319398     
 -6.376939108696401E-002  0.772267586483924      -8.634145900529190E-002
  0.493308489011173        1.03712247135201      -0.969391370131095     
  0.112895371892963       0.389955326114539      -0.858842316978459     
  -1.92600808480584       -1.02622322199356       -1.73575079615937     
 -0.236230068410600       0.380406092795523      -0.151630402314074     
 -0.406411160329387      -0.528113749560828       0.381587312242430     
  0.179312435508136      -0.293803300400468      -0.322560276295478     
 -0.612476961373911       0.482781129164392       0.296963790180776     
 -0.730648812488476      -0.371854082950614      -0.499166557788968     
 -0.675358018705732        2.76580642345610      -0.493401558224434     
   1.86780455215691      -0.174661030932940      -0.771717429389190     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.5934666852202       -21.0701877588809       -15.1810026228237     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.72956511084580        5.23424400452239       -11.2011716606311     
**************************************************
     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
--------------------------------------------------
  4.015838036061312E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82286682876569       3.931241603242763E-003  0.190563162381675     
  3.893171769452583E-002   8.17537282846737       0.461248063635922     
 -1.636397396229277E-002 -1.681052779197639E-002   8.05423189894961     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.88529261838404        8.16666214750297        2.85573554520157     
   2.05758637126774        7.57977225265459        2.36704073136777     
   5.86823696162387        4.04916814262090        2.70962050193030     
   5.89466427016629        8.08417077144017        6.97715657312854     
   2.00108487653968        3.61033088500874        2.16942325354864     
   1.87587693254503        7.82686937054533        6.09478780455739     
   5.74836342690772        4.14461107841708        6.91384647031103     
   1.89014204050106        3.78251942698620        6.13338334977299     
   7.76891696035515        1.76886769529798        4.44453088029088     
   3.85402526226169        1.84575615543362        4.39782485168988     
   7.71500025798576        5.96406545674809        4.67853445668027     
   3.91015610222154        5.93022611022425        4.64612088868498     
  0.173040659878818        1.85611082033628       0.156880072430524     
   3.90771300292251        1.81206834343549       0.205174299343242     
  0.127522250081073        5.83772515013957       0.371751395425746     
   3.94750673797703        6.04802172429197       0.543937470988860     
   7.48324577453679        2.34600075387490        2.58982529985772     
  0.342249964413052        8.02092666472959        4.02342872304427     
   5.86645831993144        1.43101229789111        4.38265454892226     
   4.36022847078040        2.15400944128812        2.50473405830350     
   3.47307874524020        7.74744506380663        4.13594870698681     
   1.85461630030579        2.12343863776177        4.26568152219684     
  0.195078162789574        5.46089244374788        2.20142000330122     
   7.41435099319232        4.08608079572152        4.88026573791516     
   5.84303570521206        6.10080113867210        4.36522112124679     
   3.64928533633338        5.36525022988700        2.51738216831272     
   4.12584810665743        3.97231125720922        4.95111724409022     
   1.79930132296729        5.76971719176019        4.88736345323311     
  0.215538345084940        1.32562710018057        6.04125817462017     
   7.64893005682094        8.09295316162401        1.13905133291690     
   5.79200499497535        1.86575017878861        8.15744759515674     
   3.59732651549210        1.33225456824371        6.42848479301351     
   4.43539261393065        8.10770729067901        1.23884041737204     
   2.06474914921081        1.56470042006750       0.795345967548072     
   7.60823132683493        6.48345355769386        6.73333742175612     
  0.401836867883128        3.70323767199794        7.98474093067736     
   5.98592380480641        5.44764547487499       0.720171827055283     
   4.28999279905267        6.32564037167819        6.71075213505816     
   3.62647775616677        3.50407387110900        8.10178083747503     
   1.92721815951230        6.27469389657770        8.41475302076491     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.380575516436     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.40265194705049       0.938015101015563       0.736805088421754     
  -1.40460076558973       0.425819664489588      -0.312069192635031     
  0.252395279608057      -0.296758918882102       0.934320300845167     
  0.501819039316967        1.02989452708421       0.469493323421245     
 -0.431138396794988      -2.641970043469370E-002  1.700062228722457E-002
  3.918384560478280E-002  0.246246290983263        1.14853764378146     
  0.585166354277439      -0.964246992488701       -1.70287907545745     
 -6.286049865557407E-002 -0.633331955878015      -9.623187346855594E-002
 -0.710299713782972       0.761597570112426       -1.72920872075467     
   1.17022179221100       7.951630180966474E-002 -0.471806386247262     
 -0.120278656827412      -0.179352361169476      -0.340292611017269     
  0.233434303729105      -0.799409938359850      -0.800356822379704     
  -1.11328835789184       -1.98919344694771       0.774912138141038     
  0.673747044470081       -2.64700568017982        1.70902813167037     
 -0.993634600907029       0.783274815546722       0.285108056990496     
  0.121302284775529      -0.322340878369884       0.921052644344428     
   1.03612521880993      -0.135118005895776      -0.265713264480067     
 -0.119023306652998       -1.13616411784366       0.803780024356738     
 -0.440525581027921      -0.442575177294516        1.94462738190839     
  -1.49686850654150       0.398615921561956      -0.203145553114642     
   1.05505506452887       0.223895965713963        1.45274691402143     
  0.866521384698079       0.583938062774032      -0.491339461984940     
  0.728663090553866      -0.136650677474061       0.519659094643881     
  0.471631181013575      -0.461530934455795       0.768712442724266     
 -0.381898090846893       0.722053371339138      -0.364623424095421     
 -0.145070245992031       0.575820471252277      -0.734630405571523     
 -0.240833571148757       0.248754473752776       0.251479002469678     
   1.03174430165010      -0.542587811457927      -0.267686421389580     
 -0.476538360721371       0.340550418729559        1.26849431842024     
  0.109441852957791       0.876077250051812      -0.265938687395778     
  0.718970335702591        1.36803993517943      -0.981274698440059     
  3.523762739003695E-002  2.920151313024211E-002  -1.07281169544284     
  -1.97827092772007       -1.25297762816387       -1.91588047099294     
 -0.339825319791869       0.184356231132000      -0.363503443165501     
 -6.964003224390529E-002 -0.708389413732544       0.570494357247722     
 -6.411896952075032E-002 -4.885983022414899E-002 -0.398962251969138     
 -0.777050157606837       0.559507071941501      -3.301153550809841E-002
 -0.685382441574827      -0.395619172091262      -0.111428710237780     
 -0.484880298176525        2.99994156151009      -0.531645361486301     
   1.45522254529976      -0.266749162048530       -1.08459463437839     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.6525977639992       -15.0003394178646       -7.12901912389690     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.04292812182087        5.70204736230498       -11.2677604422113     
**************************************************
     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
--------------------------------------------------
  4.015838036061312E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82501778608263       3.346909300307722E-002  0.208498623178958     
  3.868425857417527E-002   8.14109943105167       0.500988778078225     
 -1.619803741762238E-002 -1.664006303175465E-002   7.97255910873839     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86250242777454       3.678334881054843E-002   2.40481041901621     
   2.06532772458769        7.60553471754029        2.33971395498584     
   5.88003226866359        4.07591899700564        2.80221809766923     
   5.92625233173595        8.13758148157558        6.97212046127348     
   1.99016083401985        3.62039660469004        2.10620738495343     
   1.83173432989037        7.79474956243014        6.16176307427847     
   5.70921950162428        4.11156263507221        6.86929025421460     
   1.84227788194573        3.69364405513440        6.04463194556660     
   7.82431995035671        1.81439648507505        4.44768191367317     
   3.90619395738065        1.85597815612488        4.38262992919925     
   7.82772494783724        6.10058538042597        4.73543028711296     
   3.95773031685897        5.83724072794324        4.62059933915136     
  0.125057067532441        1.80255812435822       0.115393405259289     
   3.93984857773720        1.73635334566511       0.221284784761979     
  0.183491579347685        5.74837904075767        8.32866884454267     
   3.95147295193371        6.04290039344604       0.643733261641753     
   7.65298672810353        2.25996466593449        2.48821197312246     
  0.448720843801341        8.01238104780968        4.26749754256003     
   5.87269463441474        1.49837401080391        4.70922256572435     
   4.09618973139798        2.29104266121699        2.54957473108325     
   3.72340747572569        7.85314837276175        4.24975207750404     
   1.86291372773421        2.28900033592904        4.22057391206931     
  0.299788468764523        5.53180397817395        2.28772075107712     
   7.32829147910682        4.13438943464328        5.16501583986991     
   5.95809328281043        6.35083239241677        4.39765485667803     
   3.73573164274178        5.45610059500752        2.28758808709505     
   3.84595579474533        3.97893995827827        4.96572006955415     
   1.99627146885660        5.81638537063191        4.81134659047260     
  0.126936329788208        1.37899630774025        6.20593263921855     
   7.57097909174158        8.16358516379779        1.13679069406786     
   5.79004561799452        1.96700824218243        7.84887457759679     
   3.54057399855732        1.53804403750017        6.19110727817563     
   4.12381129716015        7.96786907866282        1.08052315507428     
   2.11335646097543        1.60022883629275       0.884071101361449     
   7.58467891756523        6.44458416003885        6.78211513936587     
  0.570113095935441        3.74293671023316        8.00699206848732     
   5.99217553082850        5.41936276365052       0.847957682983963     
   4.22376738875231        6.28344940738540        6.69931064191340     
   3.54496016345121        3.79791256696520        8.01631959557437     
   2.13337155909397        6.28135130826354        8.27361542247652     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.254912612967     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.491960260788851E-002  0.656234082589881       0.315204889195278     
 -0.854360295622786       0.161092922859156       0.949320766046961     
  0.571707460644459      -5.093824138116892E-002  0.160191756347645     
 -0.619470936554573      -0.714833453155198       3.264507374609061E-002
  0.250032409154452       0.248773881837148      -0.199936037605682     
   2.06061405162095       0.172216705218189        1.44830905114962     
 -0.229617057074023       5.399044693194015E-002 -0.971476867441521     
  3.281455513253057E-002  0.425845850493972        1.25738025058241     
 -0.708563683930996       0.875417015963540      -0.493813063623284     
 -0.292642411776465      -4.578065408804214E-002 -0.369856051141247     
 -0.271859874913640       -1.63304181711761      -0.274059044138728     
 -0.422692999229117        1.90198700756541       0.379611693101518     
 -0.177474972331162       0.229745873524262        1.39089500400360     
  -1.35374041280759        1.72353819112311       0.491658630374823     
 -0.767624879037270       0.422907560164821        1.11356232240131     
   1.28777714850468       -1.25759150957423       -3.13648263171254     
  -1.05182542141076       0.138180616824234       0.480060468122300     
 -0.785430627756026      -0.863912736459789      -0.489307447686453     
  5.652843895846409E-003  0.392181786881438       -1.33425674824250     
   1.43038363178585       4.532744242547154E-002 -0.100868316840589     
 -0.256235133784811      -0.217426940080953       2.704807892716722E-002
 -2.476350678871360E-002 -0.832948840596525      -0.697494070023510     
  0.309646565191364       9.278086620051479E-003 -6.652574711218014E-002
  0.751767477733242       0.225342982848044       -1.25576960491455     
 -0.643884357542900      -0.515108255410282      -0.638751340329399     
 -0.242603256338987      -0.167038595119218        2.83892981617178     
   2.53806548937848       0.210142381044475       -1.04860495148509     
 -0.681132855956272      -0.154622700468112      -0.346675119635336     
   1.01514606394402       0.411870792779634      -0.860569026411680     
  0.166827402143612      -0.221533967716740       0.454368839212423     
 -0.376267113595979       0.292703194331471       0.980237384798603     
 -0.228271094295080      -0.769806813294570       0.528975506485453     
   1.37619596218233       8.074221335925078E-002  0.169704011308329     
 -0.166307568169638      -0.474721418980957       -1.10370141756570     
  0.614436581550789      -0.316454967801747       0.346720551725688     
  -1.13423419101924      -0.695014769287399      -4.813469805647124E-002
 -0.157648217011168       0.513807201884708       7.460574872237448E-002
  0.434606350653957       0.172022199291389       0.119407580931704     
  0.477812645545061      -0.718754134144210       0.213274332320644     
  -1.90684304056737       0.247752053306598      -0.371822083883906     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.80822386564916       -7.76218665351075        31.6179030230143     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.5200031253131       -3.08563663470471       -20.6872026180776     
**************************************************
     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
--------------------------------------------------
  4.015838036061312E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82519122081384       3.959591786982518E-002  0.212379510543572     
  3.865019840311375E-002   8.13824217161601       0.510945419375407     
 -1.617397235724666E-002 -1.661534126385459E-002   7.96071445673779     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86961193208591       4.986659152226969E-002   2.40765006230272     
   2.06211618354465        7.61664701647428        2.34058985487515     
   5.88326094908100        4.08394426488836        2.82468825325694     
   5.93120295199131        8.15216580778857        6.97673142652779     
   1.98989222844316        3.62294241693850        2.09372703114467     
   1.83148157679808        7.78952982030363        6.18643411234986     
   5.69875403259271        4.10469755315419        6.85939151318074     
   1.83172447174633        3.67870766537215        6.03790639633058     
   7.82141618732941        1.83647577991546        4.43825931789008     
   3.91932497500365        1.85623473021574        4.37791544915038     
  2.775106511403061E-002   6.07778685978970        4.53575797708645     
   3.96471991226725        5.83842104054591        4.61924928128447     
  0.110502166960692        1.78253463839067       0.126812660230511     
   3.92903387651696        1.73743864948824       0.235422692844831     
  0.190611112029415        5.74648195487588        8.32617401243649     
   3.95829754922244        6.02822201108135       0.637549156369850     
   7.65973997431687        2.25167022312292        2.49044075301299     
  0.446820686359921        7.96265794004777        4.31321765549021     
   5.87022635833302        1.51002866507999        4.76012002670624     
   4.07428008141213        2.33198277143722        2.55547439421036     
   3.77815568204223        7.86979158917629        4.28636759869936     
   1.87986280687210        2.29950024274570        4.17681019124295     
  0.341136159855046        5.55142737268964        2.33608234384988     
   7.34931460536293        4.14247463040979        5.20123698991192     
   5.94164631720835        6.39522254961756        4.36663084933686     
   3.75434257447671        5.48602204919949        2.32690426831964     
   3.87551984299855        3.99165182789680        4.93634623046803     
   2.00102343614613        5.82185500544385        4.77755124838681     
  0.125599402827009        1.40732123687247        6.25032848369375     
   7.52435083428992       4.542161326852760E-002  0.631149151077746     
   5.79825551425387        2.02228197267313        7.81385219017686     
   3.52672206415489        1.54189574952958        6.11915939477941     
   4.08674882819781        7.93994959633897        1.03270802789572     
   2.10705447355145        1.58407700207290       0.858292735143254     
   7.60582819380040        6.41757993105537        6.81345802230034     
  0.560783664525894        3.74527657067394        8.01962348069054     
   5.95895964869657        5.44065577954879       0.875110260681759     
   4.21659527963448        6.28028062233691        6.72055139636195     
   3.55347850880928        3.84262084014920        8.00649699019375     
   2.12343161468677        6.28910432104439        8.22212608412444     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.133067545969     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.146230689092955       0.533871152725933       0.293646465392262     
 -0.656334978486837      -0.201499993335172        1.06279596561894     
  0.387230023640478       0.133897051933011       4.106998840611572E-002
 -0.680427526815684       -1.01445445121348       0.161436256510795     
  0.367723431181985       0.450887342195612      -5.891820011801101E-002
   2.24432730280806       0.199870451458195        1.38511352121131     
 -0.103883201816077       0.407575963696013      -0.911333663851825     
  0.254840177544385       0.531985457083552        1.08332785385564     
 -0.467090664053491       0.663106282529804      -0.211520468012802     
 -0.445425622587284       5.609197521539620E-002 -0.851255613159762     
 -0.646135377570829       -1.91086637875543      -0.361313777732479     
 -0.458275607108243        2.14019682600364       0.235593436058577     
 -6.919398184583633E-002  0.939133197589562        1.54311716897425     
 -0.992819771957219        1.62601781059771       0.222548943361990     
 -0.765677440786850       0.248063772200631        1.40671972724099     
  0.900264619931867       -1.44052035458871       -2.48098459419481     
  -1.15982613271246       4.274418839900987E-002  0.400701887900631     
 -0.839928365728375      -0.181392055321984      -0.671928625962483     
  0.151496994851777       0.626561261377937       -1.74150694258423     
   1.71773909225773      -0.115776168646032      -0.261708158332213     
 -0.609917812050505      -0.108423901967380      -0.178571978601783     
 -0.296068453545253      -0.842851445678378      -0.434565564549125     
  0.121368206444145       3.067215157981399E-002 -0.469924210748183     
  0.730114427645675       0.308368994798486       -1.49141128715379     
 -4.673350302512794E-002 -0.934199499484121      -0.280753501956305     
 -0.382794405915347      -5.914819812677573E-002   2.22977394032135     
   2.23140008007381       2.485142380761657E-002 -0.756266373830588     
 -0.563148788746595      -0.194831925741236      -5.024744566907915E-002
   1.24218183468763       0.253674420342517       -1.53260528337928     
  6.527288434151937E-002 -0.633727616465167       0.585827134499608     
 -0.624721274733666      -0.305090988212480        1.27797934643977     
 -0.317989897437809      -0.787964737560131        1.45486443774540     
   1.58127495222684       0.457353011307283       0.374469687383376     
 -0.239582395070876      -0.288350858549088       -1.01269451180800     
  0.347819871463575      -2.059622348191273E-002 -7.340926732929989E-003
  -1.05962333163250      -0.708993798963377      -0.137249508272418     
  0.146389375769526       0.447812075053482       6.010485287208690E-002
  0.588302176079668       0.222621479156877      -0.288393213649930     
  0.246271021300585      -0.777387856123833       0.294492596893996     
  -1.74745664525564       0.181375739622349       5.036001675957595E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.99977522821947       -4.68191834887273        37.6890667610567     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.5206505863257       -8.26542111623230       -22.0618911537543     
**************************************************
     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
--------------------------------------------------
  4.015838036061312E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86470108496347      -6.773277730885514E-003  0.138287312645725     
  3.823300426655996E-002   8.07715916687606       0.569982242410255     
 -1.615995393877747E-002 -1.660094029911572E-002   7.95381469065504     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.96234833674279       0.254301679444357        2.38821939758119     
   1.98037991439491        7.59149452183576        2.58314399864096     
   5.95234693434923        4.16887179769015        2.86250687690185     
   6.04676903224650        8.02998011970829        7.01903511727496     
   2.02943368823688        3.74934441021096        1.92048154554667     
   2.17824019524528        7.68722733860341        6.71689369136060     
   5.84234164841177        3.98550742087497        6.46712427818461     
   1.86037186184637        3.52835122293631        6.21032127081039     
  0.122647943276530        1.65194870157618        4.13315370297725     
   3.86401485038328        1.88769665578568        4.24490534612077     
  0.180242827345522        5.92187938892705        4.47156667599280     
   3.95369276604717        5.95166656374029        4.59054536319763     
  4.709871920055435E-002   1.96494136864195       0.209152990716823     
   3.91747657809135        1.75523500906018       0.260793013550983     
   7.81484760820232        5.90734868085255       0.564733624972936     
   3.96418760586305        5.94711863020087       0.678812397195240     
   7.52532873965839        2.28058067477338        2.34869884074252     
  0.307966710651011        7.86496338827047        4.06776655766567     
   5.84417920410260        1.40954759527571        4.35093944724321     
   4.21854213111229        2.16223341328492        2.28859294542057     
   3.66176894204242        7.81062577354716        4.44246715739438     
   1.90319230324150        2.31123636683253        4.11702952889494     
  0.126880338389862        5.46978944021117        2.28705288163777     
   7.46188995568692        3.98566187574297        5.01321382396266     
   5.89349190217701        6.37020115893412        4.28666043846686     
   3.65712878274446        5.49501923794574        2.49360524114184     
   3.98978218257653        4.06880794463205        4.57234942881433     
   1.91931159373709        5.80515014614565        5.11438833542746     
  0.372568272107421        1.22431410252026        6.02029260336668     
   7.75172863948987        7.83642596601734        1.16086420941145     
   5.78976387685877        1.97812286451019        7.73127626633328     
   3.57587698652313        1.47632228390151        6.18644068781798     
   4.09969299892249        7.89674847386366        1.05330248494981     
   1.93643912496218        1.64609417616624       0.641738573053593     
   7.49658554846913        6.25563538510626        6.70558142549642     
  0.189216685633775        3.85863163330019        7.91218651822704     
   5.85507215611408        5.33931031316154       0.909738554556492     
   4.23863395645091        6.32505866290777        6.89425975905580     
   3.70416739359148        3.70386634425978        7.94579059011420     
   2.01360574247947        6.06342470343811        8.40401698193701     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.549892228810     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.748003570563444      -0.876441028852653      -0.762178136846523     
  0.839398370840409       0.166801120799625       -1.12011599232684     
 -0.343621363349258      -0.465879680182287      -0.596356418869090     
 -0.728567241543454       0.137695566592282      -0.915920851735266     
 -5.681152036663080E-002 -3.188400882218944E-002  0.867270607830958     
 -0.444348536112361      -3.346879371829698E-002 -0.762713590717826     
  -1.21935043416986       0.889623820364289        2.08666082764124     
  0.746691949245682       0.529039513581506      -0.719838667344528     
 -0.776209130241699        1.05275725149684       3.929734308564682E-002
  7.071931161451406E-002 -0.534831348565957      -0.324205934346489     
  -2.30202353592707       4.116240992045431E-002  0.387759198297072     
 -0.333981030865952       0.558308733286144      -6.790634672889212E-002
  -1.08660953534966       -1.37713406690096       0.243964296894468     
 -2.417485202349109E-002   1.20750222476073       3.621800594494717E-003
 -0.114952004774068      -0.699240032208150        1.26006067815477     
  0.980392650964394       -1.24349330033252       0.415204009827544     
  0.446337136005817      -0.336951190862355       0.669096502932112     
 -6.250087096675237E-002 -0.450109006205934       0.798905306917381     
  0.646502046417569       0.806178612371386        1.42203918631292     
 -0.244412365157223      -1.422069666192864E-002  4.359115347826269E-002
 -0.618643977829713       0.431544528204022      -0.259239874159978     
  0.272712593514294      -7.609440441774748E-003 -0.940525641714611     
   1.14509220531561      -0.244625561702731       0.706064431149542     
   1.36629872474964       0.307629865703997       -1.28422284673458     
  0.231135438323714       -1.32028422508752       0.253137677669353     
 -0.510475200758144       0.378481254641865       9.188953255636280E-002
   1.19649519784176      -0.957716934615612        1.27323359144795     
  0.910381968861660      -0.393008410078781      -0.455009328923754     
 -0.513085955334755        1.01996391111009       1.598281248312845E-002
 -0.547131493332315       0.289168670770200      -0.500201587270411     
  0.662548909352428      -0.475736621030973       0.649055326442531     
  0.209502352276616       0.616796927921198      -4.659340659160308E-002
  0.408802181758810       0.409381171522904       0.255606053552138     
  0.823049216097941      -4.586980628792123E-002 -0.289540910009447     
  0.153981622675718      -5.873245082022805E-002  0.510180427093112     
  0.485857225059010       0.199467993289723      -0.355319718542011     
 -0.134022101393059       0.943012463429834       -1.06501107321517     
  0.558948164663246      -0.146298451071182       -1.87945108030522     
  -1.00652184606827      -4.685029858562521E-002  0.141715518826944     
 -0.327895214848088      -0.247048488829926       0.238328537173871     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.24490569058302       -8.76860201283368        17.2709853622315     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.13020921854801       -16.9493984535297       -18.7712945383405     
**************************************************
     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
--------------------------------------------------
  4.015838036061312E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87142235576266      -1.350936241686616E-002  0.121477720970138     
  3.825928199678880E-002   8.07729934754977       0.557321543048459     
 -1.618054148807647E-002 -1.662208965870206E-002   7.96394773637466     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.96091504719251       0.250255778200318        2.38000740833684     
   1.98206817254858        7.59102968992874        2.57636520967591     
   5.95312605078256        4.16394773510705        2.83529697749289     
   6.05244277594982        8.02109076920529        6.99146016188214     
   2.03269745366074        3.75635700835082        1.91483764928359     
   2.19234026339106        7.68902009113471        6.71970333923192     
   5.85248988195316        3.98806496689244        6.44593628929334     
   1.87732489283840        3.53219774382145        6.20910464210651     
  0.121908122318164        1.62454569611255        4.15120415690376     
   3.86611710640712        1.88205352377589        4.24359343330172     
  0.165557928721513        5.93458731983636        4.47725902032589     
   3.93492036304525        5.92035514970709        4.60662765384256     
  8.251722251564542E-002   1.96181492942288       0.169646626437142     
   3.92511263398275        1.76860665648599       0.238292307054302     
   7.82951467162776        5.89827820367390       0.529955465723597     
   3.95511083520203        5.95124163232286       0.684583543045416     
   7.55565623103702        2.26757228217253        2.34986433832687     
  0.313224918130359        7.86163843367105        4.07259099613720     
   5.88982880862130        1.43015479134483        4.33898241247209     
   4.25433152099446        2.19107862718333        2.28114235369144     
   3.67499259303557        7.78450526099306        4.43103196595260     
   1.88178610330381        2.33166509325074        4.14218669898438     
  0.146859437187506        5.47908106972199        2.25619625033000     
   7.46331904632028        4.02057509797312        5.04338292429308     
   5.88517601784423        6.33692814559602        4.31063841226810     
   3.60702749054940        5.48239564766859        2.42650536819724     
   4.03951788207210        4.03874927327412        4.59367450563975     
   1.93218173585678        5.78663614077795        5.05950572920436     
  0.375012304344569        1.23523962260257        6.02476023126566     
   7.72710322996186        7.82875848814798        1.15126902788767     
   5.81252736733944        1.92813772079820        7.73779428029625     
   3.53094039492353        1.42920265580747        6.20780146310691     
   4.10203772327019        7.89715508738713        1.02586548833702     
   1.96244325806004        1.64656375624404       0.638721201813018     
   7.48501822993087        6.26755886614123        6.65880647105742     
  0.227659953698319        3.86533828752000        7.90679817255191     
   5.91148045804498        5.34637219522238       0.847898591746310     
   4.23101539217815        6.33500360143243        6.90268663905195     
   3.66033424655321        3.69396980125234        7.93954017448866     
   1.99274326045079        6.06234709653362       0.500854375095098     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.580245916084     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.616291538700619      -0.785057452355372      -0.741124542723929     
  0.718214859696482       0.161281582152785       -1.11483860829371     
 -3.930978633693284E-002 -0.450413971552009      -0.648126039725072     
 -0.828967880781830       9.568227741730406E-002 -0.803241170154099     
 -0.408630020547763      -0.199178712007234       0.833885555289134     
 -0.705284353581367      -0.456462143680877      -0.662561910432748     
  -1.25086042428569       0.771961871224630        2.33554998200467     
  0.563504585099839       0.558075306693746      -0.738753043089287     
 -0.716139120785492        1.45674160414864      -0.214477794560031     
  0.104632647918950      -0.497212798081658      -0.331127578050499     
  -2.20780186938406      -0.116707824249473       0.470749357649898     
 -6.324004604281994E-002  0.819729091170956      -0.160947738839291     
  -1.28549603842962       -1.39924547210461       0.579393061444026     
 -9.422967924614117E-003  0.869104756364810       0.190314081645521     
 -0.171849001996754      -0.622404764716392        1.22081112103640     
   1.12200836403970       -1.00166497567799      -0.458287915969265     
  0.325289581371312      -0.299557275320831       0.563271556496869     
 -0.126293031239627      -0.573034294574900       0.695481408894535     
  0.437115764896835       0.629777805377983        1.44869236913292     
 -0.334276534003818      -0.148908142619514      -1.264664843895831E-002
 -0.634885397742549       0.605902769976205      -0.266625859860407     
  0.414836523562713      -0.159365313183701       -1.07676656457322     
  0.790184822831520      -0.353080033613810        1.02385665253556     
   1.50463817670353       0.224385293919791       -1.67132669770559     
  0.132723678069792       -1.14875084510575      -7.095892579807256E-002
  5.001635146778890E-002  0.195570048271926        1.17069313305424     
  0.978406134413349      -0.805267376201399        1.02331591309323     
  0.900322135209924      -0.322229448633869      -0.304590031713414     
 -0.463034570509497       0.846502204465057       0.191708970115006     
 -0.345654145759070       0.194916116913547      -0.651125436638159     
  0.342477447645586       9.625445181664650E-003  0.523133937048526     
  0.649512928186267        1.02459550535740      -0.150168863408137     
  0.345329403605551       0.478588593813341       0.455895894963669     
  0.751356748916497      -0.194822527321249      -0.284843859574034     
  0.502787128467205      -0.174515737809292       0.855861434295463     
  0.320374920595294       0.205422880539359      -0.296271952712352     
 -0.490522476890743       0.733165076912273      -0.698384750298226     
  0.388829084759555      -0.278914505279055       -1.85624307570868     
 -0.542145949654662      -4.177197330324960E-002  7.798265516773636E-002
 -0.133613721357757       0.135532206625835      -0.452325127525834     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.15364442786161       -6.67062410663240        17.5593083821570     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.69215010432489       -13.9277192610389       -17.7992809948456     
**************************************************
     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
--------------------------------------------------
  4.043794501237831E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87911051387101      -2.006361523029974E-002  0.104411603662534     
  3.829155119507852E-002   8.07826970577564       0.543699491884993     
 -1.620116129681787E-002 -1.664327215804857E-002   7.97409665996129     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.95987532335199       0.245351220853489        2.36998930015324     
   1.98498312826319        7.59176647276496        2.56664227400459     
   5.95534524731674        4.15874927707848        2.80902369697174     
   6.05808905338742        8.01455939174234        6.96156063037473     
   2.03581837121771        3.76474600264372        1.90893764748559     
   2.20489712060091        7.69050801782754        6.71978836516947     
   5.86074444986245        3.99095336148350        6.42703320686562     
   1.89605799757346        3.53681350787907        6.20479919828719     
  0.117480998110402        1.60367915587064        4.16798186006736     
   3.86961113221637        1.87470472925224        4.23995311970225     
  0.139222885833971        5.94692762116029        4.48257483288670     
   3.91671460007689        5.89187491389089        4.62272191209018     
  9.556468713766446E-002   1.93445442793708        8.10644845526410     
   3.93403487472147        1.78355840843531       0.218434028112342     
   7.84397040968118        5.88741778257394       0.501173119828590     
   3.95127528880406        5.95013193646001       0.686945793237888     
   7.58665318700737        2.24977296883507        2.35887300907285     
  0.317757248205929        7.85276193143240        4.08222784924970     
   5.94341730054936        1.46343204191696        4.35020244758960     
   4.28894347598959        2.21885656401139        2.27793466288509     
   3.67948884908329        7.76955226828854        4.41410155020333     
   1.86706239544576        2.34897533605925        4.15211732251163     
  0.178200686536566        5.48396900460685        2.24050851408560     
   7.48736928715997        4.05822902216025        5.04683946081673     
   5.88150117103621        6.29061427435099        4.32986666790239     
   3.55998629190584        5.47068925346738        2.37510082899609     
   4.10537536196584        3.99475324830032        4.63069175644172     
   1.96331397714423        5.76023424212785        4.99874962934025     
  0.368752617283985        1.25767375519730        6.02834854219230     
   7.69957870446185        7.83145273269149        1.13504498045484     
   5.84256460177591        1.87952450682670        7.74608300972147     
   3.49564786881856        1.39744998212030        6.22125780434697     
   4.10990303391561        7.91237039552957        1.00151456574206     
   1.99477619222072        1.64434554385111       0.632926657330563     
   7.48673306058833        6.28063996979734        6.61814385074473     
  0.273568118111413        3.87278646682412        7.89790029253448     
   5.96059839410014        5.36860074028776       0.777398153578878     
   4.23041323550932        6.34483814163481        6.87902955168183     
   3.60985494144939        3.68932297325473        7.93086840578066     
   1.95338119890956        6.05213942982211       0.540889150873070     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.643210177506     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.463869605088582      -0.583546892412610      -0.555887084157661     
  0.542745763019092       0.177058948177292      -0.990807771809694     
  0.263661949048511      -0.488651621015801      -0.617412649245506     
 -0.898915972429070       5.219474616676083E-002 -0.699838453080813     
 -0.815447253669942      -0.498133290921557       0.857742710193054     
 -0.949560904116913      -0.761794924150874      -0.660257234827360     
 -0.973211975927732       0.646170315942494        2.28645689426622     
  0.357242884413282       0.569029785962111      -0.898556305125238     
 -0.546610519215422        1.86327716183856      -0.459495777251203     
  0.117547007947594      -0.433525415557100      -0.292834403318300     
  -1.72081584511154      -0.343778048466239       0.577617749019830     
  0.258033514965155       0.943066218617847      -0.190371600152305     
  -1.34282820674127       -1.30590562673200       0.828215748469523     
  2.125266050879418E-003  0.532938484165328       0.328151751426332     
 -0.151273997459712      -0.497645678619301        1.15970438493553     
   1.20861424633464      -0.557083545251607       -1.61888837802178     
  0.165978993312446      -0.253731378847767       0.391061793855434     
 -0.195279988636731      -0.615760593382590       0.540741417644124     
  0.164629461905496       0.319740057389404        1.22778669338623     
 -0.349015512927373      -0.245569322062686      -8.893878313294185E-002
 -0.536255973434837       0.645356335121272      -0.284860864738180     
  0.497882174919242      -0.306930301640175       -1.13262159727915     
  0.319828292444529      -0.397720582869615        1.15770540496663     
   1.31202064983231       0.114199196974107       -1.70544446047990     
 -2.117103390562234E-003 -0.877794146957689      -0.385765485323991     
  0.625046222432823       0.106822769481024        2.00183068877239     
  0.685467346070200      -0.446434616360629       0.713087248572902     
  0.514716092483888      -0.212626617033719      -0.194774419894581     
 -0.314293744262151       0.613275323323131       0.416337758205424     
 -0.137309087203539       1.905812072264096E-002 -0.723830493060131     
  1.085998804368352E-002  0.500526395655864       0.462560666084638     
   1.00572198215698        1.34056279101379      -0.190332817272424     
  0.294055728109327       0.340037083147024       0.570770496413626     
  0.547815642337537      -0.310945123971727      -0.267895147110528     
  0.800342881476461      -0.260745882531047        1.12200208134175     
  5.502026215579742E-002  0.167976731513913      -0.131923768042997     
 -0.723784436537736       0.437327042558343      -0.261265924183394     
  0.153693437902256      -0.478462382769950       -1.33618982471882     
  2.131808535588835E-002 -7.658288337108360E-003  8.971065067959769E-002
  0.169374945512246       0.479937931306199       -1.04534605322949     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.5243581562461       -8.73134900022644        14.3490246827641     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.26836936082821       -11.6377951834129       -16.0147027635333     
**************************************************
     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
--------------------------------------------------
  4.043794501237831E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88612193227011      -2.582950877003628E-002  8.611165736754817E-002
  3.831959772395609E-002   8.07788487787682       0.528897458143498     
 -1.622345506644467E-002 -1.666617429874256E-002   7.98506949522196     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.95875437498704       0.240824829277695        2.35848832601378     
   1.98822617763209        7.59186055641103        2.55409251714175     
   5.95696301420451        4.15360454027200        2.78046171302288     
   6.06184913452236        8.00737419543449        6.93067671860382     
   2.03722803525685        3.77194745706400        1.90409483048183     
   2.21591727364647        7.68968046071861        6.71708891760172     
   5.86600048374349        3.99413500155392        6.40986235494858     
   1.91577374133028        3.54104035467335        6.19856956885706     
  0.109187813614725        1.59011723618713        4.18514340183004     
   3.87252679846711        1.86742932993222        4.23472575847354     
  0.104368189933803        5.95563192349681        4.48967857500725     
   3.90156994207298        5.86662331196508        4.63784108816825     
  0.120713674740427        1.91764428836426        8.08322598799172     
   3.94281329844118        1.79768669348005       0.201511531666993     
   7.85925575514142        5.87435198935153       0.474726339891273     
   3.95374822750596        5.94372930372052       0.682016965571974     
   7.62017841731246        2.22971864001636        2.36878674638181     
  0.319699758742865        7.83003052765207        4.09588578804311     
   5.99980141212036        1.50280479627853        4.37656065967354     
   4.32000206334172        2.24137279261748        2.27530650160301     
   3.67699094407860        7.75818660093726        4.39081775077759     
   1.85695084954163        2.36461669953197        4.14818923664641     
  0.215958686334239        5.47742052195860        2.24155574128936     
   7.53468051050166        4.09837227556075        5.02367182916514     
   5.87657374890865        6.23135966015699        4.34488893001861     
   3.52329248282220        5.45815389476566        2.35428252640323     
   4.17884336032096        3.94090540515557        4.67829862234087     
   2.00899732538021        5.72915185556465        4.93448235727282     
  0.358646300821684        1.28694852216261        6.03518573946317     
   7.67072674539214        7.83962953018425        1.10728497681812     
   5.87731755165117        1.83689457927079        7.76183450608353     
   3.47605692735996        1.38775288389142        6.22571189236796     
   4.11863695519486        7.93454156997193       0.984727431993412     
   2.03196672335673        1.63701222245596       0.622459427856020     
   7.50085725304338        6.28736675606758        6.58614179562497     
  0.324423220786211        3.87743335610955        7.88765459247930     
   5.99809820448833        5.39818818267073       0.705422138187382     
   4.23476914600613        6.34886233859362        6.82889476967884     
   3.56307044278264        3.68234612468338        7.92086383912724     
   1.91492689802124        6.05043161205000       0.563726467150040     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.687261089617     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.289646790228535      -0.338064555196073      -0.373075503570730     
  0.342906549179052       0.185909885723714      -0.773042968338079     
  0.524678566885073      -0.556544872651114      -0.480657462648192     
 -0.871047746450434       5.686969259438707E-002 -0.570015691438017     
  -1.18094735856167      -0.839039085543736       0.917309687100584     
  -1.11885181957471      -0.872473820532549      -0.710544122473724     
 -0.387640764862855       0.505608072519277        2.02105601295362     
  0.140001186396621       0.554662611874274       -1.16536770604377     
 -0.245427638034550        2.16612031949316      -0.720764890262746     
  8.404366680868401E-002 -0.365519781534268      -0.239581417216112     
  -1.05284336321728      -0.596371493181446       0.617061844515239     
  0.682755592722229       0.940896859770061      -0.282715071054655     
  -1.33169844534181       -1.15037860571003        1.00840834643732     
  3.363315472023966E-002  0.240433637061141       0.402190244845033     
 -0.112305454042001      -0.371331449066084        1.11490910196075     
   1.15717082633242      -0.197648747791791       -2.26384759607708     
 -4.041091231549911E-002 -0.233011680951748       0.193708642874200     
 -0.250590249242220      -0.462315250365115       0.352907240250698     
 -0.199573158627191      -2.251596767320864E-002  0.908323090263031     
 -0.319964903255764      -0.309930843177742      -0.113436452457240     
 -0.368524681770004       0.679105947644667      -0.272780684194569     
  0.600019905285562      -0.464251416530676       -1.09600094167601     
 -0.184804069936800      -0.328821536250449        1.09691167360523     
  0.788420214477438      -0.104976534756830       -1.40197603779303     
 -0.109600720396245      -0.550347255731179      -0.641224369008263     
   1.16490762120208       0.222547392705805        2.10257648193408     
  0.305921183532979      -1.956585990611124E-002  0.362271596859315     
 -0.129602148520231      -0.101671891352568      -1.371450378955456E-002
 -0.103460636191128       0.353588520462171       0.646500942190905     
  6.740327208969531E-002 -0.176131949716824      -0.692853511716990     
 -0.315113058796236       0.909130174394166       0.389443205073683     
   1.21356093835799        1.41782199252010      -0.204810649373451     
  0.275551821780116       3.708527466027042E-002  0.543704552686003     
  0.259864485957548      -0.391871530930291      -0.241619854101984     
  0.997932077168767      -0.266697102271942        1.23926425278456     
 -0.274632323850387       9.821479225251584E-002  8.096598839968107E-002
 -0.940982938106313       0.135720530976000       0.131081738120061     
 -8.277337261545904E-002 -0.656660518128284      -0.605683693918094     
  0.600996015968469       0.123063302200391       0.186686838882826     
  0.633461065797684       0.740145958201998       -1.45819840708615     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.4519715868804       -11.8259448147279        7.39816696956518     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.798163765276922       -9.67018098278693       -12.6640888594841     
**************************************************
     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
--------------------------------------------------
  4.043794501237831E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98653374973566      -0.270065325908975      -2.056812555336064E-002
  3.826008486225439E-002   7.86711572502933       4.994521791038382E-002
 -1.642077357225218E-002 -1.686887739740579E-002   8.08218826409983     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.00653603735339       9.806770234553555E-002   2.62753859950681     
   2.00739395535745       0.104812680899629        2.37796477223727     
   6.13447448952818        4.05236542496377        2.30667480169821     
   5.91520893497587       0.152890728355763        6.71091379288720     
   1.97998948757219        3.91184383785914        2.02823637863667     
   2.18801532570672       0.146423580788941        6.25978884996638     
   6.03622145080098        3.95088401027001        6.46732180960237     
   2.07496317416936        4.10491744321843        6.27998013573955     
   7.95876128431461        1.95308967948944        4.45778305165560     
   3.94342294453326        2.21242988793053        4.38739601383434     
  2.496226242029411E-002   6.26093320820432        4.62388133427493     
   3.92828860963546        6.04670406666238        4.43248664275684     
   7.97132639356339        1.94888374638711       0.352245341271613     
   3.91487371427508        2.14478203480849       0.331108301468797     
  0.147863728840078        6.25649343657985       0.383160214477765     
   3.99510457979254        6.01149355435213       0.504591561659628     
   7.36758252053321        2.14469355940346        2.45080322089793     
  0.154614022174109       0.179202722510292        4.04137288592070     
   6.07169781078367        1.86710558948530        4.93494819877529     
   4.21988366087105        2.44575341055394        2.55546698835681     
   3.79132973302226       0.287434336458104        4.16745295830747     
   1.85513765922390        2.33265725174865        3.89005809807282     
  0.280631667525377        5.97028701509071        2.18174185088873     
   7.88939739311764        3.98089444236566        4.75583993607127     
   6.16999790217191        5.87343916352563        4.02552112164329     
   3.75034414357154        5.79074412970948        2.54084578002588     
   3.86970125845650        4.07673360523143        4.85920385663717     
   1.94733742426057        6.11222371042565        4.80640438053604     
  0.595577843674098        1.88801348506107        6.22560641361593     
   7.48076649802576       6.227400463292238E-002  0.561522188871528     
   6.12670195783840        2.28909024913946       0.110716976970567     
   3.67546150520157        1.89373883557780        6.37766414425473     
   4.21190431563545       0.136787544481752       0.476356475871170     
   1.64253527602929        1.64246269797043       0.878169649437663     
   7.62374262672499        6.18546454436224        6.43572186783310     
  0.461802313626377        3.98619073563075       8.768910536075519E-002
   6.00966420315653        5.50024033704717       0.425604330992533     
   4.33243818897311        6.20737651634491        6.42880452134794     
   3.60793389879184        4.07338087177182       0.226769887678771     
   2.02271869847509        6.30590381643978        8.10096971534357     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.976413320444     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.189556848038231       0.341696512736879      -0.495314783950297     
 -0.114424277547942      -0.939479805055598        1.03715506115264     
 -0.488766673865266       0.548172419623416       0.443420196909605     
  0.247224620319958      -0.666810325702817       5.618515651410844E-002
 -6.008882514614582E-002  0.645388274918959        1.40637668217776     
 -0.760178796257175      -0.460758287977479       0.404385836186918     
 -9.092443115794735E-002   1.29707614010348      -0.391056940755128     
 -0.987716752324366      -9.582090152398823E-002  0.109145534888973     
  0.645976099954005       0.342309445826998      -0.837953929571083     
 -0.176858968427823      -0.330190903393813       0.454802014163481     
 -0.404632796840342       -1.62680912892880      -0.902685341824488     
  0.975430393000563      -0.368120104967558       0.687959983593135     
  -1.10723396995223       -1.51442646182857      -5.463260924073604E-002
  0.736764067265298      -0.813210496241864       0.414493374710765     
  -1.41782338496187      -0.193701759401772       -1.44825188751644     
  0.491948162730094       0.100437897149974       -1.22166066831388     
  0.782958500629064      -0.134544529095303        1.05432485232431     
 -0.355886220994335       0.915448942977818      -0.178327294825125     
  0.213177151852504      -0.166454342369557      -7.451810090822050E-002
  0.240172795316469       2.047613923682315E-002  -1.31244573537815     
  0.295745415899842      -0.986779183952460      -0.263569597591844     
 -0.411930976831734       3.011768804044152E-002 -7.287734308787922E-002
  0.716090096208263      -0.527148735849848       0.604397963126495     
  4.835057181424925E-002 -0.324857558804630       0.197368176993380     
 -0.568983812444515       0.785672620871186      -2.463264484154018E-002
 -0.232534679438678       0.282991110275746      -0.763664179340020     
   1.35282601560674      -3.764335115821883E-002 -0.540261588134786     
 -0.332307167687755       5.706944884012113E-002 -2.824679608838504E-003
 -0.633020997131287       0.354576510497650       0.557733110973595     
 -0.425238971889811      -2.258006880366402E-002  5.924238138143731E-002
 -0.939754199838065       0.565106849521042      -0.943281484931845     
  0.345318623402898       0.550430623105983       0.398739293953408     
  9.839534378683894E-002 -7.626906647177112E-002  0.687720083659555     
   2.14319282466251        1.39101507406566      -0.658020368717478     
  0.249818879452330       1.521464136093535E-002   1.05576931478062     
 -5.601566756525263E-002  0.636480302411453       0.138615984356004     
  0.104458330899195       0.127711153200185       0.564798328650908     
 -0.271274085577256       0.304921808763286      -0.559234467952706     
 -5.065796614612263E-002 -0.267311869929121      -4.542597676256756E-002
  4.294123413178697E-003  0.239463134701111       0.462518875036107     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.5958044726775       -7.20992141789479       -23.6754017479308     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.0579113226238       -3.33159780313794       -7.71113277565210     
**************************************************
     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
--------------------------------------------------
  4.043794501237831E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98484248062390      -0.265896248908772      -2.094598963405771E-002
  3.828531515050686E-002   7.87254380501032       5.055748006443492E-002
 -1.643952783076243E-002 -1.688814343783000E-002   8.09141897709609     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.00429320668526       0.107811458093884        2.64312599088051     
   2.00712232435402       0.109910561505132        2.39811249416944     
   6.11739630513540        4.05033189257623        2.31923561002348     
   5.91853714182653       0.156944117610163        6.70006948469689     
   1.99677063601729        3.91552347166485        2.01818252079965     
   2.18485983875926       0.156925939983904        6.26809938336017     
   6.03283644694767        3.95095128954170        6.47569278915176     
   2.06742013911030        4.12182743229190        6.30404242349515     
   7.97400133010131        1.96227009457364        4.45184035575079     
   3.94045946520054        2.24261894192634        4.39058988637289     
   7.99643223070691        5.99601624852575        4.62523650637544     
   3.95042533818262        6.09020183741521        4.42696862279342     
   7.94614401580009        1.94532386073044       0.384665124840253     
   3.90095007846762        2.16649363519350       0.291440807693570     
  0.129389655696784        6.23546749525220       0.385843491985836     
   3.98523179439077        6.03403779026622       0.508849126166099     
   7.36666511168992        2.18283904294647        2.44149666445064     
  0.164647846083172       0.196663953972400        4.03996498816220     
   6.04404162068147        1.86121927479259        4.93048734118553     
   4.20916018332013        2.44772418626154        2.53224957291665     
   3.80612626900271       0.295787678983722        4.15476000138029     
   1.88700005479100        2.33298741560740        3.87589371628112     
  0.313940730463079        6.02884438573491        2.19692526518181     
   7.89830334966670        3.99608411490211        4.79355710543223     
   6.16588865686817        5.86747470675349        4.00896444694010     
   3.72950779793275        5.80495148411982        2.52881322239654     
   3.82096582867153        4.12026658938341        4.87698548601953     
   1.97336817866095        6.15668907780852        4.82921234532294     
  0.609340761182553        1.94989157987432        6.23010968630061     
   7.52968023272528       8.006767669261920E-002  0.538415937965586     
   6.11694449769793        2.29196291707426       0.140710220562632     
   3.63182455072525        1.89400355958432        6.35783405729847     
   4.20111505564113       0.108883846174329       0.444616150266736     
   1.65093996381650        1.59855490756164       0.868011565026056     
   7.64908195263461        6.17990739017179        6.44885201511739     
  0.447325453343246        4.00546179404994       8.331421742905126E-002
   5.99892215429712        5.48710359245638       0.471247629895839     
   4.32734390075442        6.21420975332503        6.37060958271968     
   3.62264007996700        4.08842916035364       0.225285679671263     
   2.02041048776054        6.29635736155731       6.358398782711952E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.711834739988     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.252479016696785       0.333201561183058      -0.625331429725192     
 -9.499186785643608E-002  -1.14970223848589       0.912627618117984     
 -0.587037823636399       0.689696478286334       0.378620862693385     
  0.235389630756267      -0.706557257910360       0.248880592728779     
 -0.153091053418874       0.733215339775621        1.36575446798576     
  -1.00973603425380      -0.676914201081372       0.619843148328519     
  8.290016349751616E-003   1.29446453028707      -0.251743826335621     
  -1.11717861430311       8.837519574732039E-002  9.001808324323719E-002
  0.652420680955072       0.427189635002141      -0.590197160070336     
 -0.305008071035168      -0.403437736643388       0.130973485340918     
  0.131339660042338       -1.39939089219114       -1.27258538037096     
  0.615988161999734      -0.695237947297879       0.595759760571443     
 -0.308932562420124       -1.15943113761408      -0.163454688968347     
  0.736596374573236       -1.14867984998205       0.639400126063673     
  -1.10805216547269      -7.146435222375369E-002  -1.06628085380677     
  0.394518972510369      -0.105350836154851       -1.15677060637831     
  0.959262829990553      -0.461978624767728        1.16573693023417     
 -0.635827914326850       0.728121714110205       6.600728435756503E-002
  0.392144296336092      -1.475459315870387E-002 -8.921110332441008E-002
  0.288947732433828       7.790691586928770E-002 -0.931615893474603     
  0.448903529400553      -0.901495181074564      -0.197726257238481     
 -0.648665026625628       3.919858768774138E-002 -1.985732452957979E-002
  0.457477732370859      -0.715255438598294       0.465860527981931     
 -4.767909220758001E-002 -0.277480312164617       3.999607199012684E-002
 -0.649215635271610       0.910468430013930       0.119169946215226     
 -0.123656609435895       0.297347635800581      -0.451768157787209     
   1.73257287070259      -0.406395442920785      -0.845535624130317     
 -0.632400268126113      -1.000794958001789E-002 -7.947686131803683E-002
 -0.713765425201827       5.609970839946096E-002  0.377761242639914     
 -0.978622586426773      -0.318754178764269       3.641635564793589E-002
  -1.10962197201868       0.494457459716652       -1.19797371901708     
  0.688832695974054       0.782361813695448       0.465780765655619     
  0.248505847883313       0.201489058001130       0.565775714578915     
   1.86162461724312        1.98852013663432      -0.900953386381050     
 -9.370805150394829E-002  0.134687716827530        1.23105076155212     
 -0.184310852258306       0.292975182869180       0.382972906390860     
  0.166516208371137       0.351689789127631       0.136017452503208     
  3.091445235549118E-002  0.510791759043176      -0.117947018599470     
 -6.844997210918766E-002 -0.185364594940212      -0.135390583519251     
  0.256583833514603       0.359870055456602       0.114082119998647     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.5624540198477       -10.6247171629528       -22.8610100419998     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.4260104200837       -2.14472178599556       -8.96301033074805     
**************************************************
     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
--------------------------------------------------
  4.043794501237831E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83796774579914      -0.347925825201001       3.788423364733484E-002
  4.029765048661650E-002   8.33489440744307       0.170339388047388     
 -1.596042799276769E-002 -1.639596952328803E-002   7.85560943594328     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.65195244577278       0.911724401379943        2.57595794920891     
   1.62163697609583        1.01659378866360        2.58844118796233     
   5.73973244610080        5.07731623343560        2.31518707803324     
   5.76876619671307        1.04618639812579        6.14954601377154     
   1.79914885831143        5.26262168774415        2.40005191907180     
   1.63505298624622       0.976728453444891        6.44129804931761     
   5.68892765489484        4.81002655105069        6.33882212607955     
   1.92348784038094        5.35340712508342        6.62508022822609     
   7.65640665090794        3.07122329860573        4.55279245942522     
   3.55609880922357        3.22922518657080        4.44943427785444     
   7.49641830467381        6.96308049654836        4.49405135770823     
   3.71911657984993        7.37152631084701        4.59344547478455     
   7.56003221928980        2.81180925851512       0.622254173044568     
   3.68260475075093        3.06244760398439       0.555369451429696     
   7.50751041794157        7.30839298271882       0.576357401142020     
   3.85426493587267        7.37004875014922       0.744958482613093     
  6.961478606353713E-002   3.04485884376026        2.44834216484863     
   7.78959619530436       0.927253515262717        4.74722333620397     
   5.66477383506440        2.77361262612493        4.33696269832028     
   3.50185293564897        3.46137452138804        2.42265420264184     
   3.45989322372174        1.12033800039146        4.29193958891537     
   1.69061200951361        4.03082272546028        4.65610407318390     
   7.24216735136551        7.37493152430912        2.65086746101656     
   7.39021685935446        5.09996956026648        4.33804792570048     
   5.73106861236691        7.50344418419445        4.91567648689889     
   4.09660499162789        7.27502946999142        2.53564774690402     
   4.18575508135429        5.22571363048548        4.44879912329832     
   1.66999815816108        7.35352441350815        4.04186055814737     
   7.60987468498517        3.35243313226158        6.62738815342695     
   7.22120286520027       0.851705582284385       0.164060972261579     
   5.63115945736296        3.26289782905403       0.682672907079939     
   3.78758800380460        3.30224303200575        6.42835765652770     
   4.01916461200943        1.22100729601928       0.788207851353769     
   1.73609269240719        2.93483301306613       0.144400897999330     
  8.974956923174798E-002   7.22334265795326        6.58707988125936     
  0.109932312161795        5.56485032102984       0.988044205094935     
   5.58466542277231        6.71942746103789        8.00669302813419     
   3.29292106636539        7.31659989961383        6.56613921278897     
   3.66419810913478        5.03091672198615       0.574309783772117     
   1.95684084776989        7.89087779912901       0.897200703806893     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.359522900253     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.553461085441106       0.620021567844676      -0.308532553259194     
  0.717735333653233       6.532828213566967E-002 -0.452901309459409     
 -0.851125828321338       0.311905574474339       0.223794467131894     
 -0.862068417457572      -0.221807276344785       0.644897912176831     
  0.569327611784107       0.268508750524268        1.30972496831429     
  0.654746395635984      -0.273334815566703       0.388878982680134     
 -0.216848118522141        1.46820223471764       0.550634213797721     
 -0.785609107310567      -0.607645566241923      -5.764146255227055E-003
  0.619154669840606       0.277155152053875      -0.377909202059881     
  0.694480901185640       0.702263928918228      -0.494754970711180     
   1.47080692142238        1.06976390534178       0.961049999983638     
  1.881268655638274E-002  -1.04782521793725      -0.386651552292856     
   1.19930405089593        1.04384903735775      -0.861589778315678     
  2.221634352036626E-002  0.923087488794707      -3.724727739622589E-002
  0.390968138274684       -2.27912122233049       0.463937657417949     
 -0.757258212601897       0.172232779589005       -2.44674906122981     
 -0.329213256743657      -0.380831584016055       0.548239292664215     
  0.348928306624110       0.466333964655842       6.837133246087598E-002
  0.612018766045525      -0.188457112586565       0.230137282883015     
 -0.371952974716986       -1.11357948981507        1.24420909106625     
 -0.272214866487866       0.177572784760550       0.366245280883555     
  0.197663631647193       -1.12444137928002      -0.582976728303091     
 -0.346215689660527       0.805135382325568       -1.04593532393366     
 -0.786955903084592      -0.601079313016265      -0.297835346780982     
 -0.239262374015348       0.345763179037114      -0.195057369214454     
  0.606837674165163      -0.148948763175638        1.24234076734860     
 -0.413092944633777       0.108837595200181       0.334331644223578     
 -0.344595928050939      -0.546806529981616       0.467372149340866     
  -1.11306297568895      -0.403702037093020       -1.08830273533333     
  0.258177609696176      -0.297392125482535       0.149505721789179     
  0.535886664118991       0.205251980006906       0.188922301088193     
  0.317990367562715       -1.04246686606458      -0.348519299555048     
  8.922974524626275E-002 -0.695685991702093      -0.390064509411545     
  0.422868783129513      -0.406417922390056       0.834081507427569     
  0.501068877709426       0.270800334124637      -0.813324478118636     
 -0.472528687795339       0.145950296436853      -0.491347500036493     
  0.369679711073365       0.476115725902668       0.914769332987376     
  0.111955810227606       0.681275787322513      -0.234766840919828     
  -1.10376372524858       0.972909772861843      -0.433090471379928     
 -0.906931668005742      -0.193321626032316       0.148242944266494     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.9871543823215       -70.4432968688237       -33.7468007394237     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.5537729972204       -13.3928159743459        3.35344902933153     
**************************************************
     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
--------------------------------------------------
  4.065810000066929E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83327895675690      -0.349022565910768       4.558609244496711E-002
  4.032730809332828E-002   8.34240857234941       0.173793383367503     
 -1.596150557714542E-002 -1.639707651369601E-002   7.85613981532968     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.65143443636762       0.913402275791985        2.58486039765486     
   1.61916776116020        1.00747988045892        2.58716641243260     
   5.72357648380787        5.08926199186356        2.32745883541548     
   5.77013259427539        1.04275359519905        6.15917057820358     
   1.80812463476688        5.28241795966593        2.39065958403756     
   1.64006891375628       0.977450762861831        6.45591502004879     
   5.68308497931750        4.82188477371384        6.33771265977338     
   1.91812138382414        5.34206597689160        6.62624002353049     
   7.65769172039941        3.07326463444032        4.55649392052488     
   3.52083707911859        3.27351769231817        4.46261418906161     
   7.50974749585575        6.96359523793141        4.47832662869688     
   3.70253413988943        7.38521527363609        4.61725338126512     
   7.55756064038905        2.83383177996597       0.615366036758136     
   3.66763420142916        3.06819001620367       0.555118562947865     
   7.52179917180494        7.30910322024145       0.585082666705399     
   3.86390028475906        7.39008513816834       0.737822580225825     
  3.740580856714018E-002   3.07393140176924        2.41038046182498     
   7.75847683978779       0.950172607700481        4.75524809110282     
   5.68227425120878        2.76991387632237        4.34955170995650     
   3.49290014219087        3.45040378995932        2.44543488528234     
   3.46358270128569        1.10170789421589        4.30861870073986     
   1.66005946884495        4.03617585403029        4.65998602951800     
   7.27071214152105        7.38337062264713        2.67938683620720     
   7.37182139527538        5.12353641904256        4.39116216848874     
   5.73047262018205        7.52722703939030        4.88850392851167     
   4.11935468819303        7.31574326846017        2.58116067594810     
   4.17597534446123        5.21799648578462        4.44817941171607     
   1.71234124735929        7.34228042368518        4.09889083522149     
   7.56641727227684        3.35115458926699        6.59926862940344     
   7.21391189591413       0.823825695308346       0.175518275859851     
   5.64153570113568        3.28321574059777       0.709778036706246     
   3.75202341143019        3.34605025438589        6.45087553622978     
   4.07300559620146        1.20170003433137       0.801625571850588     
   1.72701112428931        2.96195694195260       0.162963470186239     
  0.130851319689477        7.26443394068616        6.58477032377357     
  9.805692730604712E-002   5.56772857297223       0.999207970840172     
   5.52860777326438        6.71880679395222        8.02483099368397     
   3.32143738928184        7.33314534044422        6.57467090350918     
   3.67848898227963        5.01411090818201       0.616669708280301     
   1.93234519140039        7.88199328027766       0.906337687238501     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.390596387864     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.500801208368031       0.704145140165356      -0.145316847911562     
  0.776635085419445       0.115937957192374      -0.272968988064959     
 -0.820408328092829       0.216083190949869       0.219429284481525     
 -0.886123875502166      -0.224724837191748       0.501209688811338     
  0.556644963442162       0.155259490416146        1.32346167320581     
  0.503519170263932      -0.340547070500629       0.168984585807427     
 -0.269812913016840        1.43934173500296       0.594691634608140     
 -0.740846269164751      -0.367579939216047       4.122709568808400E-003
  0.189170300311405       0.213081943294287      -0.444022280174984     
  0.944636507064593       0.208827412926383      -0.585983272078700     
   1.21559939615236        1.28478482317896        1.53254236609407     
  0.327718870801590      -0.888500233376886      -0.590633714677147     
  0.945065818197532       0.876910676469030      -0.936626433936768     
  0.438465903398758       0.794707997291462       0.353091251210268     
  0.291531957608993       -2.28847076388414       0.540256234910850     
 -0.940583147799864       0.240013156312197       -1.57135254154728     
 -5.049393636878970E-002 -0.472734399819571        1.04717649212631     
  0.746197085526312       0.390061325476362       9.510921390180055E-003
  0.498375813802574      -6.589396567400543E-002  0.299235399109696     
 -0.499029704072230       -1.13258675612943        1.15900245276072     
 -0.410880170233230       0.417760192879240       0.409249139137136     
  0.298948284686258      -0.981195248386778      -0.609601772388181     
 -0.209372334116093       0.764346004110152       -1.29763824567535     
 -0.703603326777916      -0.847787222549789      -0.493572710774540     
 -0.258280217449030       0.204160183054508       1.604196854484608E-003
  0.315500720118971      -0.295576376476672       0.522843022201728     
 -0.454118431702565       0.209842329072351       0.381689897512073     
 -0.510164225025552      -0.456985530640540       0.171994586017763     
 -0.808833808773156      -0.447517912639655      -0.723349607991275     
  0.345262432878525       1.624185656008185E-002  0.161366638965331     
  0.328728015552882       0.115790573619484       7.395410718754631E-003
  0.326387253383462       -1.03817505308262      -0.544170762721076     
 -0.332039946431594      -0.422877169255677      -0.675993247520350     
  0.318620696813329      -0.501790103285532       0.681206060457728     
  0.330402477674715       0.128389702232157      -0.807303084205902     
 -0.408240223441485       0.299571550571042      -0.640395972805889     
   1.06171206221025       0.385589842231440       0.758044969109097     
 -8.197616200704531E-002  0.544602797772434      -0.170318117189785     
  -1.34063205934322        1.15283566375318      -0.533625897217451     
 -0.536400631322352      -6.732465826528007E-002  0.210683633287494     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.6611420081553       -69.0701534870115       -31.9686621640433     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.4903906633330       -13.2415152758608        1.07725914553622     
**************************************************
     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
--------------------------------------------------
  4.065810000066929E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82828007783698      -0.350599132261707       5.185749910851842E-002
  4.034281899471884E-002   8.34676788423228       0.176635591054426     
 -1.595708593764004E-002 -1.639253626736644E-002   7.85396450011731     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.64972338071304       0.915834759876202        2.59092478523513     
   1.61892625892439       0.998589643983751        2.58490523506433     
   5.70562263439664        5.09864465361880        2.33763588305765     
   5.77090046877158        1.03671512129312        6.16493054104139     
   1.81849959720400        5.30031426175750        2.38155982190730     
   1.64618226184911       0.975514217694572        6.46781118935818     
   5.67622309013003        4.83217422013110        6.33298948584970     
   1.91194773016456        5.32998094274689        6.62501292402246     
   7.65933019779758        3.07477066310176        4.55402149928483     
   3.48999421072651        3.31675072094978        4.47235347378380     
   7.52897137909835        6.96739022998818        4.46580027047073     
   3.68424030834516        7.39109800455020        4.63608009110483     
   7.56002013093452        2.85783825679466       0.600818382119766     
   3.65476333441512        3.07635174062941       0.554881023105820     
   7.53871933912998        7.29407624863000       0.592373550631107     
   3.86930423136191        7.40644683069385       0.722400646965569     
   7.83599464836962        2.74340977545355        2.44111435713481     
   7.73975667867186       0.974081901659316        4.76114615664057     
   5.70281675571850        2.76543963864381        4.36390399313292     
   3.47606314327183        3.42098321814624        2.48022497050611     
   3.46353920726119        1.08541849930143        4.32959453254943     
   1.63328468387249        4.02727978354140        4.65085923361008     
   7.29507238679801        7.40092941516885        2.68144604313784     
   7.34447302147561        5.13080711496031        4.43015177046853     
   5.71924474142985        7.55689991943350        4.86062018701650     
   4.14764405239299        7.34490741188469        2.63185458469537     
   4.16228404445618        5.20978664044123        4.45326487192089     
   1.75164794675461        7.32360310701411        4.16040654352041     
   7.51231555641911        3.34514809823224        6.56462167314061     
   7.21049586133766       0.800640606467040       0.191474955459133     
   5.65420712309881        3.30430145749078       0.741336033719340     
   3.72315722046945        3.37477109916862        6.46389041191471     
   4.12228236974705        1.17394349239910       0.806011249403906     
   1.72148024928988        2.98194352292961       0.194120248678851     
  0.182583152472307        7.30580972615932        6.56855332371836     
  8.434503103171864E-002   5.56894062511086       0.998809917822896     
   5.49977993454691        6.73838597622634       0.198564615775350     
   3.34932699779398        7.35011164017831        6.57803647145199     
   3.67296925508271        5.00880048186564       0.651764332598015     
   1.90279787676099        7.86735177807731       0.917684068366666     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.484419369379     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.369980675054255       0.766004780348892      -7.346927513947622E-003
  0.782964952900369       0.252129063277993      -0.113790201415188     
 -0.712405746535579       0.166993945938628       0.297186135583202     
 -0.897816383864678      -0.182376137309134       0.402040602999496     
  0.466462438587871       8.553972176517523E-003   1.32396584758835     
  0.396775517999953      -0.345809056136736      -2.752633824178341E-002
 -0.308684634867946        1.37084056124339       0.581667188605594     
 -0.726929340101904      -0.162948761491294      -6.737459042526805E-002
 -0.313984401058003       0.101788350361553      -0.566001362068565     
   1.13254522925142      -0.335653895274663      -0.619937883959785     
  0.890987668440366        1.29363007610662        1.88932431126448     
  0.752576071594137      -0.631806207492552      -0.798059707058870     
  0.686601365564252       0.673002461168019      -0.709160173841762     
  0.767828980007092       0.541056195188931       0.720342229658575     
  0.225384979268088       -2.04490799177714       0.555915296599739     
  -1.19868955011779       0.372978485146353      -0.641937116113563     
  0.172014612072104      -0.498266230689999        1.23294660493104     
   1.06054902177477       0.326682625831185      -4.645166307597513E-002
  0.353688669508303       3.579162488585287E-002  0.326192073571340     
 -0.545841129606852      -0.990826765922633       0.873407122208852     
 -0.544596277447113       0.586299134935527       0.428384498171239     
  0.424438977989664      -0.739217564756212      -0.485775525856092     
 -5.111025828955247E-002  0.656629409742072       -1.48382811318851     
 -0.587428354975528      -0.981002652752597      -0.640452621676000     
 -0.367306492634206       6.624846924935432E-002  0.225745337994460     
 -8.152208788183654E-002 -0.462481393130101      -0.171735194472096     
 -0.474424437537895       0.336390292227590       0.387540653820794     
 -0.504424211476137      -0.415765733338143      -0.151546130450552     
 -0.418455844455613      -0.472208015899695      -0.316371573393565     
  0.432492053205363       9.562948806760789E-002  0.102007380068005     
  7.487320988512389E-002  5.447530819657193E-002 -0.188234967867260     
  0.326826175865385      -0.953599625734766      -0.660721985600244     
 -0.712462422799447      -0.152157799277664      -0.954013890917333     
  0.178687000009195      -0.535826106079239       0.449447519611186     
  7.339093202327092E-002 -2.644515194641929E-002 -0.489828150778988     
 -0.287306912944157       0.448394130157032      -0.752968944444766     
   1.76854964101097       0.182556882103504       0.489346245939407     
 -0.261473745293725       0.380735421299316      -7.379250677345231E-002
  -1.45752922432946        1.24235669492471      -0.531840133088806     
 -0.160884296227821      -4.908619092264087E-003  0.228763323001852     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.5668102372491       -68.7291115925759       -30.5067874240165     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.3232783763187       -12.6936730967693      -0.919246409957128     
**************************************************
     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
--------------------------------------------------
  4.065810000066929E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82259223766589      -0.351702690825022       5.725104505946297E-002
  4.034238881068229E-002   8.34754283896208       0.178717641349347     
 -1.594975751952973E-002 -1.638500786524514E-002   7.85035750471172     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.64712714811193       0.919925451625826        2.59609840640352     
   1.61995154575549       0.989852717105226        2.58125178495253     
   5.68518927770677        5.10679666362822        2.34531184037104     
   5.77138705882615        1.03020007083541        6.16874671511200     
   1.83121052498534        5.31698381710160        2.37403373903179     
   1.65456739641309       0.971506458327021        6.48005289342586     
   5.66809076460748        4.84314781108080        6.32695078305518     
   1.90435251626276        5.31647871779480        6.62053016797161     
   7.65922734977990        3.07988350058011        4.54664432716108     
   3.46496640253305        3.35573891022125        4.48024818795129     
   7.55082147063172        6.97425668232829        4.46230946713798     
   3.66415475843307        7.39044646501909        4.65049877071938     
   7.56567965271639        2.88365119917756       0.581644915762454     
   3.64385137299519        3.08947456225270       0.556762724254401     
   7.55550508360285        7.26422692330493       0.601240663193895     
   3.86945277751147        7.42060360287970       0.702238626165831     
   7.80416258314841        2.75648588250275        2.43865981415739     
   7.74130244941966        1.00186417030705        4.76610066395997     
   5.72459680039669        2.75858457418063        4.38484109055801     
   3.45404395611111        3.37994895324011        2.52628391634751     
   3.45460244052580        1.07857923950173        4.35342997166143     
   1.61698825376989        4.00555046063895        4.63220046939500     
   7.31842218600472        7.42790655150558        2.66013668139556     
   7.30827652013383        5.12030884197388        4.45475480590641     
   5.70395587858167        7.58885103273898        4.83428468471397     
   4.17082461764823        7.36406816111510        2.67579562906437     
   4.13656515087404        5.20426717166193        4.46097211666940     
   1.78590814485350        7.29562219450368        4.21584091999373     
   7.45598570456134        3.32695487416417        6.52602682787521     
   7.21213464771683       0.782753297238335       0.216111997779506     
   5.66402663691060        3.32696573652867       0.767285102041371     
   3.70228824392465        3.39064493219717        6.46692579890081     
   4.16104175094943        1.14344038530957       0.802646715743295     
   1.71461886769651        2.98994584092690       0.235411606840724     
  0.238346337567782        7.34628650280493        6.54016656445015     
  6.283667873236336E-002   5.56796650514988       0.988157976897815     
   5.47804896750177        6.74316587860737       0.234410756031659     
   3.37322452371214        7.36874460061066        6.57908133771749     
   3.64463072694470        5.02213829670211       0.683832500053086     
   1.87570761925473        7.84599581798881       0.934603219119850     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.673006491721     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.203948650859430       0.793396667696080       5.088489730723080E-002
  0.732031018733762       0.476481072339247       2.443554987285270E-002
 -0.545472795011214       0.174202315787657       0.394935007125206     
 -0.859094491003166      -0.121944700560531       0.386005222709692     
  0.292958148769794      -0.136008851213275        1.31697680966594     
  0.334933670199012      -0.257463887664272      -0.204644344897110     
 -0.320204201837650        1.25761998189240       0.536539550560081     
 -0.693582087964609       2.972352538483200E-002 -0.171934686946232     
 -0.783270149325705      -0.101435764248189      -0.709047102427799     
   1.25611244770996      -0.931640194790489      -0.582465445664659     
  0.557944867584938        1.10323523741130        1.86289862371823     
   1.25766305959530      -0.299315696600088      -0.997943419762141     
  0.413644973589312       0.437184097823478      -0.255736615219322     
  0.968746103530159       0.210797862818995       0.979211426090169     
  0.123640430893927       -1.52716817659661       0.497425056222237     
  -1.35405918272812       0.452129649358730       9.864815978950853E-002
  0.309293576915683      -0.447548721989774        1.18363250854765     
   1.21559515673805       0.277691413318175      -0.106693738252320     
  0.159824501237173       0.117050027069189       0.275322947275434     
 -0.492342413027042      -0.726133490023961       0.417353350516804     
 -0.627225192278669       0.605837970882823       0.437433667031590     
  0.459891212189618      -0.434844261688091      -0.263824819586675     
  8.053694521557746E-002  0.461879573945090       -1.38802293608625     
 -0.445327863638068      -0.903419911622859      -0.720338281916128     
 -0.482042999871795      -4.984186409591562E-002  0.445326442482459     
 -0.456893375672669      -0.618190898280166      -0.616420109865370     
 -0.419951492626206       0.535279618664260       0.373924633995780     
 -0.462017189264755      -0.419395607101944      -0.434287543798482     
 -3.020564618541263E-002 -0.433060295237603       9.807146981703004E-002
  0.493089487592643      -3.239084414810815E-002 -3.144504092722736E-002
 -0.111941566724136       2.073663978707536E-002 -0.357806674282930     
  0.292808727038802      -0.786279503484829      -0.665773156890675     
 -0.982345789114109       6.393786811228329E-002  -1.16032672798270     
  3.800621413875397E-002 -0.496381468676476       0.187593609709266     
 -0.196674897296828      -0.225303532833452       1.982099545988862E-002
 -9.440439877845910E-002  0.587980372813688      -0.825283462787309     
   2.20886701532410      -3.777169827751411E-002  0.219670131335900     
 -0.390651293625367       0.191367080878314       2.182751488015460E-002
  -1.43660994517877        1.21728633047225      -0.494216535597266     
  0.185498744958914      -2.247678171226553E-002  0.166033002872854     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.7049384797469       -69.3952981837741       -28.1808851745393     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.5423709316724       -11.6817843227187       -1.83410678413416     
**************************************************
     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
--------------------------------------------------
  4.065810000066929E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05225300802601       3.342837767712854E-002 -3.331342611855421E-002
  3.897001209950398E-002   7.96476665334079      -6.569346103475864E-002
 -1.599313246778317E-002 -1.642956646469330E-002   7.87170634619222     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.87707895303173        1.54873063761041        2.84178563890392     
   1.71767025484273        1.52663825931922        3.07788863453409     
   5.74660082992636        5.57570276309766        2.95633682148179     
   5.74348199902367        1.44435933580087        6.78868295065596     
   1.88253726511058        5.66152048200490        2.69126986151678     
   2.09933471184278        1.54436505830701        6.92042560591306     
   6.31871155978273        5.45630803125255        6.67545983147462     
   2.01226287249189        5.37161696105120        6.78781479342701     
   7.95480316749302        3.49702520020266        4.73888680007569     
   3.98555272175781        3.42448889877967        4.83838694466001     
   7.81620952729663        7.49367237708894        4.78620826572047     
   3.92227265964335        7.34914425707517        4.90421694898225     
   8.02095705458946        3.48861796721290       0.837886956978973     
   4.07557136249776        3.39893162211800        1.02661365126543     
   7.92405985927548        7.63888361711493       0.860615698538907     
   3.93361808028722        7.36412155655636       0.956792806245557     
   7.71598974550837        3.39571024765876        2.71418980813085     
  0.345433667687597        1.52021952439210        4.93961772815273     
   5.80359514900786        2.99303454538327        4.98541663602286     
   4.24359546042605        3.67638001844569        2.86386449236066     
   3.48744961399930        1.65681405120942        4.85558322566496     
   2.12816068950936        3.87411134325502        4.56460886317200     
   7.90813369928318        7.48812725544077        2.73278465664579     
   7.54313898649019        5.56727082326821        4.62245501619155     
   5.76780910882120        7.70209886794496        4.91814085206549     
   3.89057885805239        6.88772448644215        2.92484704432943     
   4.41552938199996        5.38672317158005        5.38531892955352     
   2.00223810810577        7.29877528741512        4.78840190627449     
  0.295327549260036        3.73488702625872        6.74551120853556     
   7.55484430094847        1.46935639820378       0.897768515038286     
   6.08872618814406        3.77883480636617       0.548686143638453     
   3.79862714986876        3.39288903988130        7.01981003887113     
   4.13019770263493        1.41112677360057        1.49086039597734     
   1.83076374478922        3.02176120919287       0.961744008351902     
   7.75480661160300        7.62098383663678        6.77156482294346     
  0.632070294849762        5.62753089056685       0.589126977343139     
   5.92218109616089        7.03336659366261       0.769061184898915     
   3.85025845302728        7.81406891602951        6.89104703546368     
   3.37847165936126        5.32858342126598       0.810246943026900     
   1.98909009186319        7.71596497914488        1.01602980716428     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.864757709955     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.911553408956660       0.256007271031133       0.757420175608848     
  0.923038658741571       2.478210143805689E-003 -0.854054854503571     
   1.21569875459165      -0.736083035647298      -0.734355371622845     
  0.703001157551228      -0.252371284907689       0.520649774088814     
 -0.640919583774501      -0.711328867458173       0.110077023552481     
  -1.40246952315934      -0.223484965701192      -5.094850970653401E-002
 -0.614408009661777       1.392508325630230E-002   1.59672553493753     
   1.32124366144181       0.219138669695385       -1.12322880122245     
  0.487657281004499       0.285086727625407       0.344074576974084     
  -1.11287946145298        1.86215965241067       0.883510952801227     
   1.40963180819433       0.867119410140087       7.740337846522280E-002
  -1.11595485470505       0.176455981568477       0.354271209758605     
 -6.123100233040654E-002  0.282447842734072      -0.844996228963616     
  -1.08153739891263        1.24906544141109       -1.06048934395730     
  0.873797565496958       -1.76298600474546       -1.50233049966647     
 -0.442214902888095      -6.586947761410990E-002 -0.588590146202980     
  9.872036875464241E-002  7.491110547568636E-002   1.22879179403643     
 -0.897252829465429       9.490172883745970E-002 -6.842239329628741E-002
   1.07797634863662      -0.112742925889789      -2.300443290470668E-003
  0.564702982196542       0.131324857720093       0.764208582483697     
  0.322322291806371       -1.32566346356329      -0.573160309571244     
 -0.336289254210355       0.218447975365028      -0.276795903087107     
 -0.206878888678967       0.361947704891904       0.484655867809324     
  0.303288849991530      -0.915616735740041       2.908545295118897E-002
  0.383727142215933       0.788925884498146      -0.871759589090840     
  0.431014789545776        1.05081874891935       0.344528320910839     
 -0.412530883448883      -0.120824471599342       -1.43119498760210     
  0.150845479399143      -0.690888328637792      -2.961785531557354E-002
 -0.970255243600064      -0.888645853974704      -0.431453525659725     
 -0.807905654871280      -7.829017307940578E-002 -2.416860526047567E-002
  0.401900950190948      -0.158930018293103       0.313990876671916     
 -0.133154841687775       -1.74687840961567       -1.09938259265134     
  0.126005284470461      -0.122663792633699      -0.966939743549046     
 -0.282372902805329      -0.267599077200096       0.988428003419250     
  0.174865206795486      -0.107789585297029       0.155757971168431     
  -2.46563301087617       0.317811426945356        1.98719213643772     
 -0.401790076511067       0.120897170340519       0.871562175797138     
  0.281815314170938       9.331911667475525E-002 -0.170296845364496     
   1.21886902573123       0.803772939922605       0.622694157885769     
  4.296465337194775E-003   1.01321191308787       0.259280012521852     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.02399521177145       -12.5435902092862       -10.6861027583702     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.70271446339677        8.24741250922790       -3.72826170268693     
**************************************************
     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
--------------------------------------------------
  4.065810000066929E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05565893118157       3.984000259703251E-002 -3.279515110798527E-002
  3.893157903528813E-002   7.96191045457633      -5.357111873283581E-002
 -1.598474456339950E-002 -1.642094966415709E-002   7.86757787915713     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.88458092576648        1.54435984855559        2.86019879983606     
   1.71547583007230        1.51729199888618        3.07476595854568     
   5.76737335115486        5.58268418862694        2.96187996461592     
   5.73972106377054        1.44300207038194        6.78302281212632     
   1.87560062544325        5.64541271616253        2.69349717628563     
   2.08663315710519        1.54777743346419        6.92496493811336     
   6.30639204766775        5.47529227662942        6.67868242776509     
   2.01722059672671        5.37191184845178        6.77812528975411     
   7.94518915711721        3.48980279104101        4.77161814943818     
   3.99817914858229        3.45125083211353        4.86215415169590     
   7.81636863188105        7.48702400549556        4.78012914422325     
   3.93533994734562        7.35593218455453        4.94463751066037     
   8.01988495814238        3.50658431987674       0.859129901525370     
   4.06442482741854        3.39630759166460        1.05247598627771     
   7.91787696291553        7.64506365704531       0.879495557077945     
   3.94145987229983        7.33785779383434       0.979345959491890     
   7.70447598054182        3.45252486302693        2.69334843165290     
  0.338379799406819        1.55108223305650        4.93346019287622     
   5.78987838559856        3.00417208301227        4.99187758246766     
   4.31013915021519        3.71279188653735        2.85144894517354     
   3.48647896751923        1.63910532732571        4.87386219014527     
   2.11934300388238        3.86728059664622        4.61404423006771     
   7.92790386934308        7.45773980126706        2.73059432279545     
   7.55697849049297        5.55303120481306        4.59279707958760     
   5.74980986045765        7.76677938529887        4.92196988013666     
   3.93297023202983        6.91029983793538        2.96755585599601     
   4.35803923299596        5.34856286942162        5.39526469914886     
   2.02791224122673        7.27190894704936        4.80582713450674     
  0.285335516236318        3.74912520547514        6.78715026487751     
   7.51128478298619        1.46816931370710       0.932690775404508     
   6.08330778554225        3.78435102792621       0.574421209665138     
   3.78011113575697        3.42442824506632        7.04105833232965     
   4.15295122066083        1.38774756631958        1.53078874688581     
   1.87393016733496        3.02312243025289       0.940404463606836     
   7.76800590171030        7.63113906833942        6.74983637925691     
  0.717047297851608        5.65230835275767       0.526383709541266     
   5.85988752335556        7.00954706950226       0.825772736085516     
   3.84039533064232        7.84883957911201        6.85494125441210     
   3.35731809306025        5.32611507555837       0.831375170777284     
   1.96033130246226        7.71422847636470        1.01536914035815     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.300533599642     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.793364487655158       0.343147791449366       0.773821544663987     
   1.12222056442431      -1.268008380263366E-002 -0.750920893479362     
   1.15699990314937      -0.814490813492713      -0.892122596673464     
  0.650326957111497      -4.017988073304875E-002  0.648991484122056     
 -0.365383437458066      -0.500523280944221       0.169256620109174     
  -1.34141871904196      -0.146948003237937      -0.192962693436742     
 -0.508975505567141      -0.230971744875535        1.54472034809971     
   1.73607833638961       0.166071052159637       -1.78682635499580     
  0.545694164484263       0.581579634847129       0.141045866139308     
  -1.69584732934034        1.14249669353636       0.698330349919980     
   1.43198484390248       0.849978829353979       0.131989448044340     
  -1.51106168581559       0.162818725114505      -0.168130599210885     
  3.805272762533052E-002  0.218634228122827       -1.23696840486572     
  -1.05915139335266        1.20194409520294       -1.49904517669902     
   1.13854334161427       -1.68333291646791       -1.87362498632211     
 -0.962001294205234       0.165164565885215      -0.509653465587474     
  0.286859503403999      -3.129414476676193E-002   1.63647637045884     
 -0.883696195613430      -0.193366219942729      -0.134335034341264     
   1.48670539182220      -0.102564992936618       0.118072126980293     
  0.168923819992936      -0.129271287719958        1.19896879772938     
  0.374888298262740      -0.705237418897240      -0.722652344730596     
 -0.285250041040143       0.131027715392473      -0.623638818076663     
 -0.248712065898071       0.399362379395260       0.723243448344217     
  0.136167065065489      -0.815143333478271       0.536134927566004     
  0.783060849564915       0.356918223673583      -0.800337812236293     
 -5.700831652750775E-002  0.875229676492705       0.239087723313311     
  0.276708919528427       0.528954458732146       -1.24040682249714     
 -4.907774936819789E-002 -0.540867480667292      -0.166063142330235     
  -1.26376910139884       -1.09511021880860      -0.701487824424751     
 -0.640690603450392      -0.165133299212422      -7.991312478498518E-002
  0.276526025477384       2.775685910414193E-002  6.204623129658046E-002
  0.138088347180940       -1.96431149489093       -1.06010885391222     
 -0.138918949877229       1.864267657912366E-002  -1.15528880342994     
 -0.521970606175893      -0.340017282067842        1.41070962347086     
 -0.169365939935913      -8.155955981735299E-002  0.472482735807374     
  -3.54876297519700       0.395569184102015        3.00411121417835     
  0.168085149163932       1.177613811523476E-002  0.400204168815690     
  0.490080731754196      -0.198022372999313       0.463932628263979     
   1.48612890444002       0.983241347463020       0.794228073760904     
  0.583406837561882        1.24580687444534       0.447889839785352     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.59141365377779       -9.18547441759766       -3.94288571983212     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.29834981650452        8.58707587158279       -3.94353456402792     
**************************************************
     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
--------------------------------------------------
  4.376930354401282E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05908464243556       4.603529912862010E-002 -3.167661593570488E-002
  3.888513927543778E-002   7.95831589345714      -3.926908501513175E-002
 -1.597640190916741E-002 -1.641237934858507E-002   7.86347168392621     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.89420425942018        1.54148073967392        2.88050117798129     
   1.71656959545507        1.50751375453204        3.07239590746133     
   5.79001823933664        5.58776240829076        2.96774386950737     
   5.73699435492232        1.44156872790145        6.77920636540806     
   1.86929560221799        5.62922049420719        2.69840428602715     
   2.07097893450524        1.54997487655228        6.93058749578005     
   6.29310308400899        5.49275990733330        6.68638742092471     
   2.02372205266787        5.37277042643595        6.76744647852097     
   7.93675237477511        3.48179687629760        4.80329872552347     
   4.00375629650371        3.48113086533367        4.88823292974802     
   7.82148581722189        7.48406284915375        4.78040765805941     
   3.94247195653888        7.36063470979242        4.98728221448701     
   8.01832158858403        3.52292769727273       0.878506386527283     
   4.05187851978982        3.39829447357127        1.07247572289723     
   7.91366591233112        7.64133491342895       0.893245838362454     
   3.94766033100576        7.31258188503558        1.00005040055771     
   7.69880663261233        3.51193296349002        2.68940469167790     
  0.320738516422129        1.57631678250682        4.93010182586912     
   5.79547141491944        3.01609317178636        5.00372726617071     
   4.38010798376621        3.74554240854497        2.85375582443184     
   3.49115837272813        1.61014068462565        4.88508347521405     
   2.10611004279536        3.86378066657261        4.65625375765829     
   7.93828050532703        7.43399596028592        2.74337440749129     
   7.57168084910079        5.52378025615465        4.57705588876850     
   5.74505099709385        7.83340381701770        4.91572823119589     
   3.97234341625803        6.94428048872656        3.01719323553330     
   4.30461734526895        5.31503386436734        5.38607459222382     
   2.05039139332636        7.23543003498646        4.82368156373935     
  0.260748057352811        3.75010684593172        6.82470768072084     
   7.46018669810599        1.47163609354130       0.966436120788914     
   6.08339249196669        3.79179604617549       0.601590281592703     
   3.76461912292362        3.42668685497545        7.05532750019543     
   4.17638431202308        1.36559303825997        1.55217858518725     
   1.90680327546052        3.01899518705860       0.937487743020851     
   7.77864774552146        7.63862315902710        6.72960716097142     
  0.755026883466707        5.67414099449389       0.503439234075792     
   5.80472755232412        6.98375993303755       0.887250867714573     
   3.84131258191082        7.88611454866119        6.82423157997678     
   3.35466005878839        5.33483647224403       0.869475495869035     
   1.94192094994907        7.73301781003349        1.02304566083138     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.967392035665     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.576066316696895       0.409346389889582       0.769725198103321     
   1.28956233102141      -5.559746379636997E-002 -0.694278166387505     
   1.07105842213234      -0.793157680909339      -0.963552930836879     
  0.615755471051773       0.229094338734124       0.760103347168946     
 -0.197670943304104      -0.309383230849278       0.309548354594143     
  -1.22947235338643      -9.684182485392527E-002 -0.276909968970307     
 -0.388779951758713      -0.514261263564204        1.49813409823744     
   1.73871882108505       2.252315119719965E-002  -1.90343851152931     
  0.509845523430484       0.904077686040906      -2.640241623134507E-002
  -1.84644079717441       0.153369259316635       0.419719256149146     
   1.36949744797283       0.687328884781329       0.112635620632657     
  -1.50804474184711       0.274310472709012      -0.935670384542476     
 -8.410549178277615E-003  0.126421362436653       -1.39055423743265     
 -0.882576638212094        1.06701139801376       -1.49660129672783     
   1.25329806600113       -1.39059569984953       -1.88581516414827     
  -1.44704140436937       0.509051835138013      -0.223354143992389     
  0.465171722856077      -0.165577240428232        1.80575874431146     
 -0.749480374070637      -0.497660783475184      -0.189600272803585     
   1.46462583983062      -9.001986298462619E-003  0.229116931645579     
 -0.288558054480583      -0.480291412171134        1.25636291988714     
  0.312839086811827      -9.151471726076243E-002 -0.833753371728153     
 -0.210213913100846       1.574340361080560E-002 -0.795707753173356     
 -0.223325652786806       0.442144398860372       0.742277272737130     
  5.079632147321016E-002 -0.522956997692147       0.993322631263798     
  0.927405146995415      -8.940973557264746E-002 -0.658215521375838     
 -0.422504662032539       0.658336758883182       0.136042411674503     
  0.828164430235292        1.24688312578609      -0.857718428307370     
 -0.296452933348897      -0.427780473720129      -0.179551078489947     
  -1.21946962903841       -1.06697531862474      -0.883671991071550     
 -0.374662841768356      -0.419446306418621      -0.185300204602759     
  0.133648827388222       0.226209029282098      -0.203372079507646     
  0.295334048216347       -1.89294657834237       -1.02842770939643     
 -0.338992712052685       0.214793632874594       -1.28442548075198     
 -0.690909610150976      -0.313740649955716        1.65396466558185     
 -0.379574132768921      -0.109790169873377       0.770631641432375     
  -3.94507825111787       0.443729189522146        3.35376646073317     
  0.772260984172542      -7.853034073385994E-002 -0.120913951797601     
  0.567696892642869      -0.537789547954718        1.09063093215173     
   1.47654957947257       0.989727509955809       0.598305579033707     
  0.939026920173663        1.26523199325285       0.522497510336163     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.24894058347355       -6.82233162787774        1.48150307008626     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.84991656051054        8.00761128286842       -4.31144072418093     
**************************************************
     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
--------------------------------------------------
  4.376930354401282E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06281540534776       5.549443528082482E-002 -3.234441882143127E-002
  3.884645993208025E-002   7.95573556570453      -2.635949337494042E-002
 -1.596861268647840E-002 -1.640437756706217E-002   7.85963788377649     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.90474340687401        1.54333352019316        2.90004895612027     
   1.71983275354664        1.49808007933199        3.06803452101926     
   5.81604794073160        5.59534265416080        2.96993365338861     
   5.73491293736119        1.44404845141559        6.77525706542715     
   1.86212014917261        5.61429867638546        2.70518327642074     
   2.05344864210603        1.55319502458314        6.93473844753200     
   6.27921856244026        5.51345952481655        6.69451421162048     
   2.03332835615392        5.37477687901415        6.75305755897338     
   7.92909225172193        3.48069155936597        4.83070370739760     
   4.00066176195566        3.51410103940611        4.91539950678455     
   7.83424175331698        7.48920312963502        4.78104994004659     
   3.94419880264479        7.36763864520412        5.02396722103202     
   8.01738006060767        3.54414399018450       0.891580131700992     
   4.03611581914826        3.40653126785302        1.08527533721052     
   7.91370612964485        7.63407226088164       0.894332039008363     
   3.94839976534362        7.29322243490570        1.01597702727359     
   7.70406695791049        3.57231293045673        2.70480512729481     
  0.294260839940760        1.59176431573465        4.92586090163554     
   5.81932295672230        3.03083937383808        5.02014447781045     
   4.44437944375083        3.77687019191437        2.87076596624103     
   3.49578932957206        1.58379977302679        4.88190706997749     
   2.08999193791130        3.86268602666036        4.68741389473939     
   7.94957390875693        7.42558935841210        2.76736698681850     
   7.58770889423981        5.48910925446718        4.57566845971023     
   5.75825368165119        7.90113320453741        4.89425445485899     
   4.00618917491663        6.99152732955404        3.06808073097785     
   4.26224636504509        5.30334433442190        5.36517949953081     
   2.06370464315019        7.19036718100481        4.83778188271763     
  0.218810779238634        3.73647846458262        6.85277596775721     
   7.40789802696880        1.48283567877534       0.996165138053943     
   6.08970514440264        3.80843722151620       0.623867249567738     
   3.75710326418076        3.39752797962732        7.05750740764875     
   4.18920875661094        1.35285769388164        1.55615793272222     
   1.92483081086342        3.01448699387814       0.956408955781711     
   7.78504860744082        7.64908958777409        6.71516696067077     
  0.734660003132847        5.70201992213559       0.527783032709512     
   5.76121577965607        6.96214924067275       0.945557865109334     
   3.85401613674433        7.92054961024207        6.80244067640745     
   3.37331636748872        5.35827777862037       0.915045561636529     
   1.93464435613313        7.77299078421500        1.03753053363107     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.196643338408     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.275444847036001       0.475230889721593       0.703272337195661     
   1.38290508522908      -9.316587540059565E-002 -0.681858390442256     
  0.949605344192969      -0.697117335025794      -0.904251259397031     
  0.644953224669841       0.499262520374580       0.860151360972427     
 -0.131424881157940      -0.140909919696483       0.516929129976817     
  -1.07286325086406      -9.338971513903556E-002 -0.285000753587177     
 -0.237038400864258      -0.779295630916051        1.46702365249245     
   1.11284483866401      -0.103084426046909       -1.21530347562518     
  0.415658685041301        1.12345105913654      -0.236317390473823     
  -1.53330959946444      -0.951087316937407       3.978298280192742E-002
   1.22109183096844       0.488867043678419       9.855154402412060E-002
  -1.12202082417953       0.507863615764754       -1.85652263821087     
 -0.183422387120605       4.837858125146267E-003  -1.16097829652216     
 -0.530399004683923       0.848233208535435       -1.07682344958076     
   1.23655299744540       -1.00790570179548       -1.52834554347993     
  -1.74746278434542        1.00789842434911       0.152273753489666     
  0.623410077671635      -0.315829974022908        1.59165005465278     
 -0.519682660305130      -0.722072305449339      -0.206664410085389     
   1.04487128183295       0.166397023952113       0.318296454974132     
 -0.776025934309499      -0.858310071324641       0.976131041398444     
  0.157754027271352       0.357511456591193      -0.849598703357798     
 -0.132473023210152      -3.103180082222590E-002 -0.757637441281183     
 -0.161337353327014       0.472565824680549       0.549353076613230     
  1.635091536824296E-002 -0.108781545277257        1.35557826639283     
  0.773125404243033      -0.550031350355990      -0.386720219653566     
 -0.664330400302820       0.385944893438060      -1.012904428523901E-002
   1.14186747168084        1.82755004599183      -0.330929511372478     
 -0.501132067150091      -0.346266374796269      -4.243393168331487E-002
 -0.811169843288902      -0.790684326677870      -0.942912885138156     
 -2.431603965123318E-002 -0.787197271760343      -0.352874699614024     
  7.179350124071436E-003  0.412316666376405      -0.400703197493036     
  0.278718458284724       -1.52322288895318      -0.960325628548868     
 -0.397614698193446       0.394723130278490       -1.32091841929590     
 -0.824345936522516      -0.175874397360113        1.62739654021619     
 -0.456855653942843      -0.179454787795038       0.949671702733967     
  -3.43217387726621       0.332741095242581        2.70580627091915     
   1.31080361702696      -8.526530282043501E-002 -0.621542974478255     
  0.479053858320153      -0.815508856354884        1.66525721606404     
   1.13841348462125       0.808740696686207       9.943770216809138E-002
   1.05951501046407        1.06369664319174       0.439200936684429     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.37220754052729       -7.51314488509760       0.760124843191594     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.64459672111807        5.77471336331076       -3.28981999790579     
**************************************************
     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
--------------------------------------------------
  4.376930354401282E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06708331837877       6.582695110610295E-002 -3.192577122363348E-002
  3.881304158525786E-002   7.95366666100931      -1.481877111972766E-002
 -1.596032272703179E-002 -1.639586138425507E-002   7.85555762454547     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.91644932989532        1.54784003350504        2.92123315983995     
   1.72435637873096        1.48941648627423        3.06267679345904     
   5.84517527528550        5.60207404386583        2.96989865292293     
   5.73312841815283        1.44861577024061        6.77299376604954     
   1.85380296598541        5.59949323407433        2.71408083872578     
   2.03484536870883        1.55670970311248        6.93773970704291     
   6.26575945997872        5.53490815706778        6.70537212854155     
   2.04460496986378        5.37672527424757        6.73686781273630     
   7.92392111369902        3.48856547588461        4.85772794738345     
   3.99300321565043        3.54389713600095        4.94313283192048     
   7.85329215398529        7.50017732079147        4.78292653628089     
   3.94083906637000        7.37451615685849        5.05260614810577     
   8.01597879799201        3.56494557388476       0.901725200669228     
   4.01945070710145        3.41982448909058        1.09072948641451     
   7.91922017082462        7.62120760246334       0.886867656766715     
   3.94253305302491        7.27867152614403        1.02957150411102     
   7.72260184147189        3.62598838168068        2.74102876408986     
  0.264169018790552        1.59958830033829        4.91895511825627     
   5.85861566881475        3.04448371679069        5.04652999018620     
   4.49646293017796        3.79533632065740        2.90332316991658     
   3.50193649771718        1.56670877867693        4.86456916109749     
   2.07085321051757        3.86326621176518        4.70856296269406     
   7.96130341393858        7.42907019431149        2.80284143993458     
   7.60410432643973        5.45193957302016        4.59620619665043     
   5.78434552564419        7.96128053566097        4.86531637608871     
   4.03206710436063        7.04338887170865        3.12190801690283     
   4.24168759853179        5.31645165582645        5.34159952816479     
   2.06695231963785        7.14425381106028        4.85217477858746     
  0.163016299992119        3.70923236508327        6.87356441227460     
   7.35859208654409        1.49489428483112        1.01780799622095     
   6.09911570564937        3.83363341770540       0.640047265932876     
   3.75137120103464        3.34820118323431        7.04348260701013     
   4.19623079798283        1.35052555447221        1.54055709182728     
   1.93131546940567        3.00575619708331        1.00158924018233     
   7.78627847132401        7.65809018526737        6.71505571699435     
  0.662642734608289        5.73106697313556       0.589262602305171     
   5.73412083853954        6.94187019693065       0.989693909330004     
   3.87462898583694        7.94323633508440        6.80218305073178     
   3.40767844753534        5.39118189074650       0.961603086702881     
   1.94031454339313        7.82749586057999        1.05471779305515     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.778960657968     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.499882681113278E-002  0.545873728807863       0.523549624081215     
   1.39957238230558      -8.296856058028189E-002 -0.681200670698890     
  0.799445939516372      -0.609503518184296      -0.760849711307466     
  0.739031423463663       0.691629721599355       0.985805484338981     
 -0.165239677840265      -4.069062083543638E-002  0.758895649211144     
 -0.883305966257298      -0.147661700308894      -0.220734021338779     
 -7.938733347406526E-002 -0.969591146240362        1.47014503929868     
  0.269640529739156      -0.155298217053613      -0.361665882404430     
  0.311471750376259        1.10678483721150      -0.476535438142430     
 -0.981982329160096       -1.83234846698455      -0.366477307558609     
  0.997560793636805       0.334799672084646       0.211835294592832     
 -0.582514755823564       0.805295503318786       -2.57319866338689     
 -0.424915798189143      -0.140604590411245      -0.615920003734347     
 -9.129268213804234E-002  0.517000255631886      -0.490310853699219     
   1.03598330661394      -0.538700524931662      -0.932821295555382     
  -1.64835302330553        1.64786096873841       0.469381028962097     
  0.710128167283466      -0.464467683923569        1.06202687483205     
 -0.239858627056943      -0.840833002530210      -0.181365605790993     
  0.426470595338847       0.374175173293023       0.340583845677232     
  -1.17622448503911       -1.09227739281842       0.547010389959591     
 -1.621934343603173E-002  0.565916451606281      -0.721451314874284     
 -1.795108477736020E-002  2.266767375192621E-002 -0.560387584095884     
 -6.581294574709068E-002  0.456824235284081       0.246943147632265     
 -3.367392088824910E-003  0.394712273517162        1.53348366964653     
  0.505217488037175      -0.959563256074826      -9.779889254568597E-003
 -0.785487229471155       9.646263302680275E-002 -0.252407961689631     
   1.14379464385025        2.04199445371677       0.163517540003961     
 -0.632012451430962      -0.290825000609760       0.179137331377467     
 -0.179639511484892      -0.420270745917478      -0.900480407218114     
  0.352286712308941       -1.09253239386977      -0.521843473717407     
 -0.144004375265146       0.549666019006074      -0.448078390408623     
  0.145621574681031      -0.952238067028280      -0.784421099284371     
 -0.312991842410680       0.506612625080912       -1.23516435848107     
 -0.897055002776510       6.953083484873299E-002   1.32644021717954     
 -0.406703262748481      -0.261411864963379       0.906125988520005     
  -2.34934614014815       8.192100551038997E-002   1.57806383557801     
   1.55705558079925      -4.686748818213932E-003 -0.947660658144138     
  0.251572732631999      -0.986672215827249        1.88886556765387     
  0.589116910487766       0.424603744610851      -0.434558046943231     
  0.918563575673496       0.656266247296908       0.261150943501658     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.54193168084117       -9.06111173277760       -3.98193715716608     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.02644355519924        2.33550795629000       -1.95916431648442     
**************************************************
     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
--------------------------------------------------
  4.376930354401282E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03631377267125      -0.215141852847618       4.462477324741877E-002
  3.836232353199318E-002   7.84692151491029      -4.933926536840405E-002
 -1.628938113285119E-002 -1.673389941211692E-002   8.01751783772855     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.57152164135517        1.49659257333183        3.44967871090796     
   1.52858524912047        1.46235258258559        3.28738510461058     
   5.77205716789056        5.24858240390952        3.38114329186214     
   5.74709780395698        1.03478490202217        7.65610941177437     
   1.59535765626678        5.37011272418490        3.48640782437232     
   1.98647179255616        1.41435993283430        7.46891711907867     
   6.05191030786616        5.02990830279886        7.37337561880281     
   2.05599026631752        5.42027796487218        7.22486243626049     
   7.92324201143773        3.11656463980827        5.43118711863701     
   3.68658903046333        3.33168474491920        5.29921346399002     
   7.72155940290847        7.18643948963181        5.45236322377396     
   3.67175265315176        7.22289779911598        5.36585572815957     
   7.74148494420548        3.11874092182940        1.42366846188207     
   3.78149775838711        3.33555460550838        1.40186927403366     
   7.84601152196061        6.94361779392516        1.46565545795898     
   3.86122201971941        7.31551043828881        1.49300861982144     
   7.56411195371384        2.70520524340017        3.54572553933107     
   8.01731009147315        1.30788313554037        5.83832249215555     
   5.77815997489673        3.24792558789263        5.60004519549173     
   4.04503305843895        3.54203822050034        3.27705138155059     
   3.69849840689860        1.44974548684429        4.93022730595147     
   1.73804562889109        3.36718852555624        5.18451451570925     
   8.00959743914243        7.21139925142749        3.34225558688991     
   7.57073157560195        5.07947934753710        5.07144497160676     
   5.66844845843749        7.09296752772269        5.02161400984004     
   3.48976113023862        6.83088151465132        3.28003259467235     
   3.56852660066320        5.18743523283701        5.38393195336427     
   1.77030345033961        7.11785840484923        5.62343964204223     
   7.96393798584053        3.68756014150313        7.49796284469604     
  0.132037835202856        1.43426894161785        1.25695177821735     
   5.87484482883192        2.95870337867147        1.20519186101964     
   3.34582923897389        3.37121180496094        7.42396667511744     
   3.56684322008390        1.55975720070886        1.73749052199315     
   1.61621190904849        3.70851762401493        1.78045980588094     
   7.36454498571750        6.91424928905991        7.49474849393064     
   7.52568188151976        4.94995264195117        1.84633391853155     
   5.77700797898274        7.30613556074687        1.60699935574924     
   3.78623928775508       5.001529754260906E-002   7.60967572570096     
   4.17848827333346        5.12017886454003       0.955986406807243     
   1.86418220399396        7.31355683012706        1.01110695487041     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.815273048131     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.203073199626926      -0.783069006040938       0.366471417378266     
  0.499714840269755       1.262214692566882E-003  2.542471590572844E-002
 -0.691400603002641       0.529162106082006       0.557513153506907     
   2.02740256049462       0.943520717559058      -0.526121180263134     
  5.427827379390938E-002 -0.181358379786281      -0.294836961568878     
  -2.07698672173478       0.373534743930183       4.579045240754699E-002
 -0.897856758715986      -0.908246587772133      -0.217815115799403     
 -0.773950419283122       -1.00603895582108        1.85932159691476     
  -2.22588238998682        1.07769110268373       0.680227765455352     
  0.864213324548952      -0.445674153561575       0.273181121118859     
  2.028892097261421E-002 -0.501186625259103      -0.323262124271450     
   1.42567859193024       0.417618339385688       -1.45241205100036     
   1.58497314497218       0.564425046740857       0.255400585345285     
 -0.329462174215759        2.00945135047680      -0.659579942447575     
 -3.394767181928655E-002   1.10628331877294      -0.914868119017720     
  -1.60058877195286      -0.991992262919268      -0.588247252590295     
  0.344235891679276       0.300805370772401      -0.544648567285931     
 -0.398435383345784       -1.07598642061372       0.203209097405241     
 -0.310306595462590      -0.571122501425889       0.188270574893096     
  0.299589912011212       0.314528390047231       0.606426559418972     
 -0.548430608602668      -0.945608840175052       0.724822187797427     
 -0.115613781170981       0.285282355355295      -0.605298437315752     
  0.648913874513521       0.220699759460217       0.188562399402110     
   1.08675895521249       9.292223726537116E-002  0.276993957688628     
 -0.324080903403433       0.819702450281352       0.700289203801543     
  0.108467132312662       0.579098372961731      -0.196719983179628     
  0.600812760977170        1.18069985770176       0.631582337283561     
 -0.201621107724274       0.554112279877354       9.906659927426070E-002
  0.640709648180605      -0.623440446443870      -0.304213045140152     
 -0.455084714941967       0.991805641532414      -0.651208001984486     
 -6.804376322491270E-003 -0.881773581261750      -0.339512252845626     
  0.225064444822504       -1.52501624818771      -0.186012172859844     
 -0.196927966125316       -1.76869179372273       0.125309430213067     
  0.133803987657512      -0.753086637544711      -8.129894005187846E-002
  0.349013332513938       0.158122806559464       0.222714607323041     
 -3.515773491023085E-002  0.734000175668860      -0.253525660609666     
  1.862212041698008E-003  0.773799285958793       0.346169023825145     
  0.805709885335524       -1.59584774834045       -1.00473937350628     
 -6.236417406764910E-002   1.66099726031260       0.252501950505115     
 -0.196759701243572       -1.14195134418446       0.480777188135161     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.3349329946460        17.7256953459575       -29.2111755158997     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.6016531627623        7.89651768989180       -13.7180702311019     
**************************************************
     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
--------------------------------------------------
  4.376930354401282E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03069533245270      -0.217887384370632       2.567587275473444E-002
  3.835583632833275E-002   7.85639211465109      -2.328641526032050E-002
 -1.629354756024640E-002 -1.673817953647247E-002   8.01956852373682     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54905960784728        1.49061301580311        3.43589428061435     
   1.54653771553758        1.46994447365278        3.29698526215480     
   5.74718758266583        5.25006728216498        3.37681563600467     
   5.73441194942839        1.02755764358925        7.65835593055037     
   1.60548456099333        5.37617934178354        3.50658961288388     
   1.98039717384004        1.41827315863542        7.47825885466792     
   6.03979334850447        5.04606867647476        7.38081941142718     
   2.07188774208265        5.41880958384359        7.24756075185934     
   7.90468795342642        3.14870053559090        5.45123698487578     
   3.69220196544276        3.32084717516301        5.35857903761023     
   7.69210249103553        7.21009954185729        5.47753972387226     
   3.67505426945149        7.21042968850806        5.35791951854650     
   7.73248685520655        3.12978934654873        1.40807595021173     
   3.78555540184711        3.36387105459016        1.37999003466334     
   7.82809390535525        6.94950770956710        1.48167757095317     
   3.83039789119501        7.30725058422974        1.50989484973945     
   7.54616030901988        2.64122246485155        3.55070918763340     
   7.96850395139509        1.27947243202572        5.81506984079492     
   5.75628218637273        3.26469874754878        5.53571974567499     
   3.97005600713137        3.57820504871489        3.26815276177345     
   3.61539494959720        1.46995859457836        4.93140203944263     
   1.73376050310705        3.38574160977682        5.18860679911456     
   8.01380402955220        7.22603024668635        3.32263742384669     
   7.63638709200763        5.07285826222877        5.07060328371906     
   5.64025270671643        7.11429704143477        5.01385779962742     
   3.47702604525330        6.80201223243684        3.33604061324316     
   3.58073967097851        5.21674045293453        5.43464186467680     
   1.74429139522927        7.12625246053288        5.64422652345345     
   8.01068175454663        3.70880470371052        7.50368629107303     
  0.117474879227502        1.45558717392752        1.26398216552643     
   5.85682659923341        2.92747024063446        1.19332344843564     
   3.39876595730889        3.35424298174417        7.43098542811182     
   3.52207257006101        1.55943449085043        1.74491980720793     
   1.64096146222776        3.71896763273312        1.78312865841167     
   7.34000790699009        6.89293792513723        7.49749939407334     
   7.54925998369345        4.99627917560541        1.84103700769870     
   5.75146103994765        7.33709150505219        1.65258207646814     
   3.75557609531143       4.436609643988471E-002   7.63501495001692     
   4.20495607371783        5.17467964461348       0.967806269867878     
   1.87187842180228        7.30522649384302        1.03228245175871     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.171109292511     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.241780674219362      -0.636960431309752       0.460598721965542     
  0.270216991184615       0.141449449919208       0.150371062601112     
 -0.563436202984707       0.442170685528338       0.647225882091875     
   1.87921264140640       0.813215419901759      -0.459608582625358     
 -3.111159630188318E-002 -0.353758814003387      -0.276144075870070     
  -2.15735981092940       0.259928881889826      -3.626616575795661E-003
 -0.761071341612608       -1.12398861990307      -0.308988548234130     
 -0.976610752876812      -0.744827137010749        1.72788047447453     
  -1.83659053059024       0.351925484304009       0.219517240414332     
  0.615306354363492       4.300288890920707E-002 -0.332568084642990     
  0.312636971034442      -0.637286024475501      -0.585573432788133     
  0.796648751095547       0.628289982750478       -1.15250718847746     
   1.82416425474291       0.531043349841068       0.510857822450086     
 -0.528335256045238        1.36519691870681       1.923304161060235E-002
  7.756764750880088E-002   1.21203589914360      -0.894319695121584     
  -1.43707868857427      -0.804135030077876      -0.337149831775714     
  0.395277558976133       0.721795900648218      -0.483086478219898     
 -0.339934800222820      -0.461358547403306       0.454252513581216     
 -0.260301946030319      -0.406739303331736       0.444537250267859     
  0.636351401035846       0.309588575571272       0.541864810169974     
 -8.108087933386202E-002  -1.24235267404825       0.711221105038671     
 -0.133258317793190       0.226307134297735      -0.316404428787458     
  0.546365466177466       0.149298851034822       0.357564960898111     
  0.443789092382741       0.247970485359005       0.237000235002335     
 -5.985537202509993E-002  0.698280666101507       0.705041595816685     
  0.273092957864220       0.810404126305095      -0.700342382038743     
  0.737872315410372       0.680515531599245       0.678554984897299     
  0.173842711516313       0.527075743601715       0.170425774749282     
  0.188334556289005      -0.628368742391015      -0.539347459359522     
 -0.402000919319349       0.671157809669950      -0.879272041548315     
  8.893147163446415E-002 -0.529013521844083      -0.299882343720496     
  0.187075435423060       -1.33413562550907      -0.136613331631431     
  3.542186717248236E-002  -1.25358385765680      -2.252252283112734E-002
 -0.161785751069464      -0.728409533992893      -0.251634465138070     
  0.291648699249099       0.372396030353786       0.490354107397831     
 -0.408137108448640       0.236224734583086      -0.232307271371650     
 -1.255241614416258E-002  0.784697431552683       0.225231321220987     
   1.16035624628625       -1.47786685452861       -1.23291652546352     
 -0.132561538437837        1.18388877908075       0.159812138464754     
 -0.399492271318976       -1.07413305091505       0.509932254520801     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.7691980112296        8.56243487582914       -28.6771409269153     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.5251443094894        6.01721608912282       -13.1465160965424     
**************************************************
     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
--------------------------------------------------
  4.451110810286917E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02659260879407      -0.220758632109577       6.145631987540227E-003
  3.834538040784902E-002   7.86566692296549       4.257379116101226E-003
 -1.629149366788744E-002 -1.673606959577837E-002   8.01855761248840     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.52909471495083        1.48341974104475        3.42294355992716     
   1.56586196747367        1.47768897050580        3.30441530937658     
   5.72270014662924        5.25077832814462        3.37260705988741     
   5.72554447945446        1.02153654405140        7.65636407041094     
   1.61678532435505        5.38039782539409        3.52697105411154     
   1.97218978046397        1.42383958464417        7.48345180475971     
   6.02646202350371        5.05935330754084        7.38524479334226     
   2.08431233310442        5.41463808460660        7.27074602465285     
   7.88110733656144        3.18311259634445        5.47185124079446     
   3.70226346443553        3.31189339359379        5.41480909033898     
   7.66663438673404        7.22919792420806        5.49816840490762     
   3.68400829187157        7.20377244091407        5.34605686569941     
   7.73389248766579        3.14237303521013        1.39342795844099     
   3.78640603942544        3.39539603762038        1.35975297095593     
   7.80924212327038        6.96167694816207        1.49612472702091     
   3.79639923406690        7.29497188650428        1.52554296967285     
   7.53287631902004        2.58508988532362        3.54777355519454     
   7.91431854402084        1.24348941551011        5.79727857307480     
   5.72806792848559        3.27356149215806        5.48159749350683     
   3.90491140330981        3.62097852481588        3.26394373161961     
   3.53814334884005        1.47189594082795        4.93978421026638     
   1.73088692381531        3.40780157762497        5.18845184778192     
   8.02634852397354        7.24686910103634        3.30984413844860     
   7.70806059218978        5.06818409131493        5.07266347334965     
   5.61247037903448        7.14426712445325        5.01686806905273     
   3.46646026974029        6.78518926895043        3.38006071209695     
   3.60148753373806        5.25362980490629        5.49530439069731     
   1.71615712966952        7.14272501214044        5.66678607598562     
  3.523441637509082E-002   3.94020198115201        7.48915295188915     
  9.344640111469973E-002   1.48391012736670        1.25655338983102     
   5.83376137074067        2.88958913473372        1.17631835260239     
   3.46072577639311        3.32188582702833        7.43356060831542     
   3.47622036836211        1.54475760200347        1.75147440750347     
   1.66719493386685        3.71964482751675        1.78436902335916     
   7.32498724379574        6.87667203816587        7.50097799951556     
   7.57321532866634        5.04922851440418        1.82840752387149     
   5.72490256536659        7.37627026991608        1.69976490185494     
   3.73707043052352       1.443549923511440E-002   7.64180667324937     
   4.23111066522675        5.24290965950622       0.981007024198744     
   1.87566570515099        7.28230285896191        1.05931017075039     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.375715083734     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.170555799509246      -0.501852111199127       0.477499100348819     
 -1.811041847469367E-002  0.281145946442188       0.271329599686375     
 -0.431224698485798       0.431670924732457       0.664497025407844     
   1.69274735937893       0.683510511189498      -0.401541422559845     
 -0.139817285585812      -0.503504477300203      -0.305598652857187     
  -2.07109005241975      -2.532645319985975E-002 -4.258772598878839E-002
 -0.606437409528596       -1.20452333940760      -0.334187556750912     
  -1.16354316830693      -0.400062683897597        1.54823891120443     
  -1.28424749173855      -0.406819118534123      -0.192476302946892     
  0.286259622594314       0.294213823465689      -0.950980278739422     
  0.574679882730225      -0.772184958554556      -0.777246086741827     
  9.776386446657991E-002  0.892914361629224      -0.675150767503247     
   1.77257368051395       0.463253746086779       0.653840315912333     
 -0.672230608220035       0.704184971502682       0.704768734666993     
  0.197356389709026        1.33160376044079      -0.876883785849562     
  -1.12742060677967      -0.501293299931234      -0.253984273778188     
  0.351531018543645        1.04122187207549      -0.417436763816996     
 -0.273821598489203       0.177870434873081       0.677361755847505     
 -0.158842068146740      -0.208128560744389       0.625081424622094     
  0.930598448581630       0.257967644605270       0.405202112333249     
  0.359464402219448       -1.28359418206719       0.699496768087481     
 -5.512015538976268E-002  0.141640883275236      -2.031115253071306E-002
  0.418050311541496       6.278485510107278E-002  0.491712804750105     
 -0.257959731333265       0.470781441582760       0.197170268928749     
  0.291726710498800       0.514475420804730       0.617389459123137     
  0.419516252474395       0.921405196607545       -1.03252704359571     
  0.867717162069507       0.201270204544975       0.638303382896221     
  0.553343193273044       0.430249881606079       0.218351056772347     
 -0.245477820327686      -0.622970296555220      -0.648970223609242     
 -0.244932406384542       0.290269719286121       -1.01508524398961     
  0.305294524640678      -7.095680296869278E-002 -0.198334024314473     
  8.970415448026425E-002  -1.03769749617368      -1.580744163101476E-002
  0.290894793788814      -0.772716128330901      -0.190227313866560     
 -0.436146151302315      -0.618585996688602      -0.413103907448797     
  0.195673127270417       0.473654760803947       0.661456434693678     
 -0.730227696092657      -0.310543842966186      -0.171559526768329     
 -2.432242929558772E-002  0.735842462077234       0.142327832535844     
   1.25918851765960       -1.22445139386728       -1.33420471416761     
 -0.246554991174605       0.597609723899028       7.854519094465391E-002
 -0.579381355664078      -0.945769094256272       0.486465565719585     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.2360079555748      -0.550407358716829       -25.4985083763307     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.4526588534579        3.46148105760119       -12.6282706012071     
**************************************************
     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
--------------------------------------------------
  4.451110810286917E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95875024240815       0.125007638132729       0.251550440905414     
  3.898904390795236E-002   7.91946205155722      -0.184386148113245     
 -1.604417194694192E-002 -1.648199875260810E-002   7.89682761593320     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.27170516770834        1.83928273578255        3.68968950187601     
   1.48530681886728        1.56519540934359        3.40632551647601     
   5.56384976501894        5.61880253703048        3.63041852930869     
   5.71682847761174        1.49527692904216        7.59573204228296     
   1.43148210195517        5.50144741718139        3.50441541158112     
   1.46054674825974        1.58197555225252        7.53975390531400     
   5.45011462836159        5.51451898227133        7.59407197218375     
   1.75179655238591        5.59491599474925        7.31754074508678     
   7.50617080581330        3.77505359945972        5.68542873787335     
   3.43025946135382        3.40215618927454        5.54355112033731     
   7.42752991843759        7.64052261044281        5.55483999581990     
   3.68948529306137        7.52056353120430        5.43988107431613     
   7.32624395943463        3.74610416574379        1.64769743722574     
   3.42581067027145        3.49893382215012        1.64696072983625     
   7.55342348363260        7.28117602902985        1.59845796813754     
   3.50633529144986        7.56314463597774        1.42072484043953     
   7.06427447770734        3.47146450800439        3.52627251507027     
   7.72634308310010        1.58952589090811        6.13073966129634     
   5.34537963436911        3.08755248467166        5.73076093558963     
   3.53083935489698        3.98541643222525        3.58328540697100     
   3.19094460417940        1.70585974370182        5.21288447670114     
   1.49868826694561        3.73111689492396        5.14540925089446     
   7.59191446429880       0.132649719882477        3.90225427744476     
   7.14527730850349        5.85115843625263        5.26391659325144     
   5.69968519692033       0.236894094095725        5.47771007379670     
   2.95935604048187        7.37851002916376        3.49538721328703     
   3.94312465996651        5.41458917521432        5.91347996306108     
   1.49447657311796        7.08355521127928        5.69945931482857     
   7.84438976597451        4.14014138197150        7.71140152597750     
   7.28155902271373        1.69758188655166        1.50514264794266     
   5.35828951940202        3.82884736079418        1.27283190805151     
   3.10316824954023        3.36718255029712        7.47878861798282     
   3.48887188063212        1.46643508849903        1.96776922034936     
   1.41696635125078        3.33460664215812        1.82898239136899     
   6.99671658901489        7.31645364427549        7.35119729798093     
   7.63999333306423        5.53007827340592        2.24950143698017     
   5.53640207000619        7.30008379502252        1.94851171796184     
   3.89990406848734        7.70253681688195        7.45771141761021     
   3.41964699103617        5.67569605646816        1.22490627561436     
   1.42212123616586        7.55652022053799        1.07138560986892     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.869600527803     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.79443669733128       -1.20184037053246      -0.597325701088872     
  -1.29613834577323      -0.456542723158220       0.837802455239296     
  -1.26094808258981      -0.137591785522208      -0.512139015233234     
 -0.787470753553456       0.351886186751537       0.409409696930832     
   1.22911021015896       0.351813914287926       0.298435299008176     
 -0.296501006052671       4.694256233078727E-002 -5.643619542436515E-003
 -6.183560905457500E-002  0.381401300039017      -8.709156389162934E-002
 -0.109818389649819      -0.907394433967648       0.655185086721433     
 -0.497705902567996      -0.903800942005932      -5.185460092172657E-002
  0.159204335375324        3.53486755877398       0.608506883529561     
   1.90758474164149       0.844560051218890      -0.388127366067977     
 -0.989107474528804      -4.360903887946745E-002 -0.318144812502924     
   1.28642728106483       -1.54341793733115       0.669407751176509     
 -0.466738699731018        1.34558478228782      -0.930291387343638     
  -1.64203637755382        2.74568757024729       0.211514344701273     
  0.207909940965199       -1.60920435363090        1.50048020922595     
 -0.497888647102141      -3.185167656863246E-002  0.979959618844572     
  0.773069343705033       0.766561020324284       0.544282137891538     
  0.188860154802987       0.775865559838775       0.269324641255555     
   1.16504632006252      -0.731246134303060      -0.326538240573918     
 -0.346716152682769       -2.41275669593040      -5.137152595110519E-002
  0.460641812105207       0.272749710642846       0.290971515586421     
  0.983257211906881      -0.468095414872109      -0.412798993901117     
  0.173960682433362       -1.91732564618770      -0.165692020318442     
  -2.79391004673203      -0.572773882725306      -0.496385862357166     
  0.989242141016806      -0.304665814880372      -0.556129843283674     
 -0.720453812619054       0.350194089099949       -1.07384415967054     
 -0.552788196938759       0.849448408987016      -0.400908768946453     
 -0.878518559325813      -0.450802620796085      -9.629522336683125E-002
  0.222604808694736       0.402427771600944      -0.818345600613960     
  0.562885772853910      -0.798312363001906       0.721505655050600     
  6.507545532090801E-003 -0.695381978917872       0.227318725183864     
  0.330408463996396        1.26029937508738      -0.283235539149442     
  0.614895680537771       8.398786339733837E-002 -0.330202537622693     
  0.521936973320672       5.593924446837955E-002   1.53075838219558     
 -0.411908879014930       0.274763464595684      -0.857077788688644     
  1.524269963623818E-002  0.104429673929763      -0.531420336696980     
 -0.250941960076146       0.629409595132928      -0.333867009516939     
 -0.374089732201682      -0.458288813278895       7.489457873951821E-002
  0.685074139446271       0.187375405867966      -0.250843768231225     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.45239573543833        28.7625048664232        16.5213393015866     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.51100566895316        2.75619097553824       -10.0199283816432     
**************************************************
     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
--------------------------------------------------
  4.451110810286917E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96700497571225       0.114837083839382       0.249189303238293     
  3.888754133928130E-002   7.90275721723232      -0.174469144405635     
 -1.601800553000516E-002 -1.645511828455756E-002   7.88394869113792     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.27215365072302        1.82984858636773        3.67677880638381     
   1.47874258803255        1.56991434923031        3.41970225006088     
   5.56603718260934        5.59340013222524        3.63134135498461     
   5.71350842428883        1.48701617962816        7.57838035907051     
   1.43625574538095        5.50116431692549        3.51196882345382     
   1.43695087808114        1.59873583163148        7.53339584770702     
   5.45668536976515        5.48634423723081        7.56768365004607     
   1.75456303696987        5.59705367011448        7.32010747550686     
   7.50315976109799        3.74402024002130        5.69335281886205     
   3.40934450392068        3.39140521799673        5.55074346215348     
   7.43542128209290        7.62719590855182        5.55366652465716     
   3.67408808079353        7.49583841919645        5.42361135565643     
   7.37709601475547        3.71526784047002        1.68550762335000     
   3.41726823318197        3.50671591411765        1.65631768152875     
   7.56471664137818        7.25613905144472        1.60410382789103     
   3.51411787254614        7.53492963972216        1.41401220250027     
   7.15139893434508        3.41662696980219        3.51989860710210     
   7.72515141414579        1.56362095868218        6.04753469030593     
   5.30466047340890        3.14158026864636        5.75157245168546     
   3.53994162056350        3.94758635727587        3.55746672456011     
   3.20554946747919        1.70290328343193        5.15938540934351     
   1.51939041076751        3.66698477480554        5.14009663515491     
   7.58534774742068       0.113161339489396        3.96460598772831     
   7.16288821193565        5.78743611479149        5.25605096433304     
   5.71320914344140       0.178908078821835        5.47139566161637     
   2.98495848976010        7.34607813728128        3.48147717885179     
   3.92241259378391        5.42658753195533        5.98239701575826     
   1.48048232656742        7.08556621575795        5.65754566866480     
   7.88304823066555        4.07283501827795        7.68875814466913     
   7.29817735622584        1.70061947407481        1.49232658607020     
   5.35111809001580        3.85025780741225        1.32363883178853     
   3.07198899458798        3.35879736383846        7.48701622780606     
   3.50024362336871        1.50589544847265        1.96053849028925     
   1.40186831672902        3.33857081282353        1.84765272966188     
   7.04248872227252        7.26338460646859        7.36478918645991     
   7.66169799060513        5.46865089623808        2.29379591448090     
   5.57371510495203        7.23466324231748        1.94718245190311     
   3.87074597609572        7.73170460579935        7.49958849452070     
   3.42674017017703        5.66949128313403        1.24335627597637     
   1.40666675937251        7.54592981660049        1.07674080769702     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.838464146029     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.72575885636466       -1.04137519503598      -0.402409726326756     
  -1.23328706113522      -0.443889372844066       0.791690174296125     
  -1.08566890199679      -0.161779859338692      -0.520386909871988     
 -0.676176271989582       0.279597228229205       0.399574842965558     
   1.16393208276148       0.174915175172355       0.510329544210013     
 -0.271949948873306       3.716828704362231E-002 -3.781202059250340E-002
  0.335849659542309       0.296850768183651       0.371163919665344     
 -0.319888591148791      -0.823691007873840       0.485239722155927     
 -0.202354191893497      -0.770028412491635      -0.244679379059025     
  0.138503344145512        3.40907199630416       0.512616554176629     
   2.19096908637561      -0.228551619763324      -2.339085698749043E-002
 -0.907949374816623       7.992535155650995E-002 -0.165761671919768     
  0.944970226776487       -1.53385783800397       6.368992467970042E-002
 -0.387095711796661        1.26937832699007       -1.06475966558819     
  -1.78685634446497        2.15474363817657       0.211315973795671     
  4.758776629083621E-002 -0.802590708813098        2.19350593416161     
 -0.942370871070497      -0.281595135859649        1.51454752276168     
  0.677879082211299        1.17984519325941        1.06193766381011     
  0.629483083792790       0.299511531370996       0.120179929278074     
   1.10228710447202      -0.425422723591705       8.393478440090660E-002
 -0.129483460817325       -2.51662160815404       0.117523313408455     
  0.188333256418104       0.495073061488960       0.245622190125289     
   1.17993712098203      -0.395443398905243       -1.75288646785242     
  0.176011892703144       -1.46254570746493      -2.689758592979397E-002
  -3.51617455625634      -0.198985973307576      -0.314524200779571     
  0.993205236933200      -0.223843232544380      -0.602525601559133     
  -1.08856921872588       0.284799477354967       -1.58412160184350     
 -0.336888606956458       0.625371697944670      -8.376357565755564E-002
 -0.891784292379396      -0.357949553541302       0.173266871004359     
  7.631525075979863E-002  0.262602532692707      -0.837565880359368     
  0.836976632170525      -0.892480000197996       0.602997472385173     
  8.433709182559283E-002 -0.684968996158979       0.275562692512023     
  0.353976950303160       0.554418121969565      -0.213743157631872     
  0.856817325032790       3.624797822319265E-002 -0.448086261443796     
  0.358057000377919       0.286520943047864        1.57929698179611     
 -0.497656155226955        1.11316594945879       -1.14784905136028     
 -5.336505405940961E-002  0.356036528850382      -0.517575504859568     
 -2.202070410138843E-002  0.566490534010926       -1.11285329348904     
 -0.533254501322838      -0.682351775241512      -8.994395372866834E-002
  0.846192311023226       0.163550938025484      -0.162262483829088     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.23556722583802        26.9479213217496        27.1495255885737     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.15079856877448        2.89243435494081       -10.6930461756492     
**************************************************
     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
--------------------------------------------------
  4.451110810286917E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82508630001658       0.146394388359294      -0.162794465016381     
  3.893806209863852E-002   8.06262914629290       0.186163182136218     
 -1.647682125991455E-002 -1.692645456171147E-002   8.10977453840157     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.72230028540238        2.38545612032379        3.53396681699961     
  0.809403996551470        2.21536627985336        4.22268630377243     
   4.90390479712785        6.43173656893714        3.79878912554798     
   4.93266629009577        2.23380506747883        7.77897325938108     
   1.13329135255779        6.33285463429604        4.39647727336405     
  0.832145068591394        1.96529149629977       0.153104975361827     
   5.03091759617065        6.43131007511407       6.275726817427074E-002
   1.08328148659008        6.26407118618028       0.222491540404473     
   6.96833972506609        4.22118431476590        6.06684519353215     
   3.00690306461678        4.12094325168833        6.10163650356043     
   6.96126117260568       0.168201599142750        5.84597257215079     
   2.95879689711741       0.241392964145782        6.05951907025600     
   6.97292443990418        4.41689217020556        1.89888078698889     
   2.95819017723964        4.26673404811654        1.80733275477125     
   6.94126248653630       0.328746640524789        1.92989308475307     
   2.92877337581235       0.283357919280455        1.92278188892750     
   6.70739055946933        4.07065753723783        3.83834116745018     
   6.65426417755415        2.39659806870039        6.33512450254474     
   4.75495119563595        4.60053877411247        6.62183393925746     
   3.36063963974716        4.40934035743987        4.06437716797879     
   3.23667713709962        2.15847414597596        5.86945000302171     
   1.29284084003618        4.12056066937529        5.50654595017701     
   6.62806631688471       0.461437071425692        4.02231212670324     
   7.23015179486867        6.34796098723456        5.86983282155971     
   5.07398220174308        8.06025157423687        6.59776807088551     
   3.13869092666704       0.143314658922629        3.92576092779188     
   2.74449128268170        6.22588891609271        6.40359084598767     
  0.939336482720875       0.308209435547559        5.76281991659090     
   7.11320473123730        4.47767677871661        7.92723776271463     
   7.17975521618957        2.40255394425351        1.78886201129143     
   4.76371030575058        3.80393120020990        1.69831755424461     
   2.62811514212453        3.57946216223399        8.13672488314111     
   2.16556660812996        2.17184552550831        2.53915492486103     
   1.09405695636965        4.86253560572763        2.23078234312333     
   7.17665963018418        8.13514337497858        8.01635402703340     
   6.55297761392624        6.31446274838025        2.05130836626961     
   4.80669282904489       0.640032682658550        1.72476686889560     
   2.70362353607007       0.524656196127675        7.99940695504707     
   3.45748808651606        6.29345919779441        1.75933864053997     
   1.18192436940669        7.79563437012232        2.35222011960398     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.758825205368     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.153150961058411      -0.115272373504852        1.28201203129184     
 -0.300563779131208       0.168706172810751      -0.440743590405199     
  1.188176577959243E-002 -0.718677735880526       0.904320723798962     
  -1.21616805915071       0.248633082666185       0.683667893596770     
  0.680593599757340      -0.924676387232691      -0.762971879428970     
  0.459729640988108        1.05950004755741      -3.143534302920849E-002
  0.549009418837414      -0.777120313979069      -0.986490429595260     
 -6.389568510035207E-002 -0.239397110525309       2.941867200432122E-002
 -0.638614156345938        1.90241058838138       -1.05964337395891     
   1.02042554854428        1.09343564970300      -0.164625312913797     
  -1.87217847054038       0.225624537111924        1.31497524355972     
  0.614816222628952      -0.501980819888300      -0.596622071054255     
  6.449313585211702E-002 -0.907608762700515       0.274354946338464     
  -1.25620550046664       5.126394853873421E-003   1.42330821746833     
 -0.243255363162190      -0.238978683666181      -7.060317303414759E-003
 -0.486259299826464       3.277101254319691E-002  0.479464898955998     
 -0.323658949879360       0.238521270814393       0.740567093085828     
   1.27181205439693       -1.10511589883263       -1.00671608844379     
  0.536492701781953      -0.978639683267490      -0.445906049623476     
  0.810150751949429       0.674465741344824      -0.219046860218488     
  0.250160184659460       0.483790141469309      -0.458939905190345     
  -2.05122735116073      -0.301940754778420       0.758212523356994     
 -0.262863445841448       2.224762298725629E-002 -0.235552781084275     
 -0.282469742646885      -0.652357413246275      -0.110341808766331     
 -0.275033219464031       0.615154903988115       -1.11919496936109     
  0.660802871542444       -1.16955409410138       0.360284300158470     
 -0.513854523504456       0.507646676837960       0.169344114363977     
  0.417655038207194       0.472538512110010       0.107682723577845     
  0.697702147778478       0.455604530230740        1.55093060530688     
 -0.219271743040835      -0.137720408562452      -9.980317469642455E-002
  0.149481469246046       3.297983624683649E-002 -0.435968656868812     
 -0.260870562151810       0.863668083498223      -0.415421285667973     
   2.22077903097399       0.168996572061068       -2.03609262953560     
  0.842573245444122      -0.317278505906849      -0.482267809636286     
  0.543235113367644      -1.897174393162814E-002  0.131289609606116     
 -0.502955898371572       0.134518652890839       0.226659686254358     
  0.354993204632808       0.156301691201193       6.179202343605949E-002
  2.188872086246798E-002 -0.683010852353561       0.853364394245484     
 -0.499264778749869       0.174296876844818       0.356027679662139     
  -1.04284339233581       5.044108347173227E-002 -0.612262024020140     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.348412985633734       -35.8908991195430       -46.0106365704440     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.3706937727051       -19.2117391094984        9.79954583821745     
**************************************************
     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
--------------------------------------------------
  4.451110810286917E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82296250769729       0.141735104423174      -0.158754252665594     
  3.892370903956435E-002   8.05539139893110       0.175805214418396     
 -1.647029807681940E-002 -1.691975336853683E-002   8.10656387395704     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.73071733198063        2.38518749586451        3.53642503317046     
  0.808947378590005        2.20516872670725        4.22625205401990     
   4.88704685419834        6.43208337669740        3.79427401940263     
   4.95089707629293        2.23443845140745        7.77296902419853     
   1.12752391060266        6.32707959568183        4.38814558557160     
  0.842548936110522        1.95426325619706       0.163317726291968     
   5.03328280278419        6.42538160378911       6.084799054449613E-002
   1.08385605538603        6.26222357335650       0.210439711611649     
   6.96882683005468        4.22190238916262        6.04353260282479     
   2.99659505104903        4.12522198163002        6.07991879654814     
   6.95363651444478       0.125069347900058        5.87406176575338     
   2.96945512893545       0.270326843583994        6.07269334170502     
   6.96929052317175        4.40252731333115        1.89590432293166     
   2.92519534492472        4.26589221744365        1.78687966992058     
   6.93881713819879       0.328042069495589        1.90663761346749     
   2.92288595633854       0.258881318757753        1.94330377460839     
   6.69877038016592        4.07750880432702        3.85539222580630     
   6.67712481063876        2.38010893937094        6.35246140584046     
   4.79777969976119        4.57306816171036        6.64677144401669     
   3.29522614528142        4.40154613503501        4.00330077614049     
   3.24834010131211        2.19183731050644        5.90009674086483     
   1.29151985245442        4.09999210037165        5.51379467002562     
   6.61550901702811       0.452513355663782        4.05244396777525     
   7.22119978795289        6.33771043872424        5.87239551146030     
   5.09410611335698        8.07890694362385        6.56434836190365     
   3.15500713263128       0.136185427349069        3.90662387127738     
   2.67943940081387        6.24794677436536        6.34415055702398     
  0.936419179669700       0.332897670656207        5.76872565889656     
   7.10554294786286        4.40194751554264        7.87385159307484     
   7.19012700255476        2.38080419383502        1.78162826865978     
   4.75486099321813        3.82124838810223        1.66612166338634     
   2.62866648579885        3.66922909494155       3.129946298829201E-002
   2.18589932766203        2.14969735555516        2.57410339128562     
   1.06284152562116        4.83344327895155        2.26430176177694     
   7.19844167180484        8.07834628230897        8.05700770217297     
   6.49905829817484        6.27934509248457        2.04217578507479     
   4.77817336410770       0.674751451242319        1.74977492848414     
   2.66261782538130       0.504649489233525        7.99460104888224     
   3.47082992024422        6.26618348555681        1.75675792021931     
   1.18405805143237        7.79412600535934        2.36619536760461     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.670797631014     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.173686793962631E-004  8.327738577650474E-002   1.05789817383349     
 -0.470945303910338       0.158570391787643      -0.409838375410874     
  9.414493575911910E-002 -0.814236504991814       0.909523023693186     
  -1.16946739630864       0.549849625718769       0.738899462365904     
  0.662860842564100      -0.895792171409310      -0.758002512131174     
  0.387141819560982        1.31156433716057      -0.251390160372599     
  0.476924003812975      -0.887273792522299       -1.05026893531750     
  6.835953642816425E-002 -0.459641044019786       1.261744229356141E-002
 -0.753725119435760        1.41689056207383       -1.08959442527366     
   1.38613607784857        1.25506280334271       5.725948270556194E-002
  -1.57606244011669        1.01182137940642       0.886013936652866     
  0.360688987198120      -0.694950534801510      -0.849987734697466     
 -5.556507777294474E-002 -0.921749158246584       0.258880039980292     
 -0.637508389393116      -0.119482981280280        2.03488024022887     
 -0.334545865386748      -0.348115727058157       0.320411352010689     
 -0.396632947901629       0.341988955105795       0.413416608653007     
 -0.370608519749411       0.103382971297763       0.804763200747215     
   1.26741780133527       -1.11193458764717       -1.12882101142345     
 -0.165185976780364      -0.704824901282606      -0.801954900968953     
   1.06463597777424       0.698682516327595      -4.709021697900644E-002
  0.252713805601407       0.236123905614103      -0.551780268308556     
  -2.25410842097198      -0.202786688890488       0.729748873999776     
 -0.205622144352334      -6.100413582858882E-002 -0.374803230048766     
 -0.216162900979684      -0.850657130612442      -3.875986312547824E-002
 -0.366695162732722       0.265620331541462      -0.696594378307496     
  0.610655774065038       -1.12092016675433       0.607204601801733     
 -1.832159163566707E-002  0.232749867832754       0.325872267042314     
  0.227683682585555       0.300800408815048       0.171330546492582     
  0.944171461852492       0.801453043707650        2.09022279522298     
 -0.337530868744335       4.207704705414773E-002  6.661965299876367E-002
  0.177429904957388      -0.152480176988069      -0.222940452289842     
 -0.482264657514522       0.571889588443703      -0.559292336680101     
   2.17975821322399       0.208338633424036       -2.32991009927823     
  0.728925069058225      -0.170007616641732      -0.801949622066758     
  0.283537030630561       8.948373833237544E-002 -0.174424272260212     
 -0.280857486071351       0.279487140828740       0.145213555603915     
  0.504470701320648      -3.061572032599395E-002 -0.157691270070862     
  0.285062558457813      -0.759454126516817        1.05519274213423     
 -0.765377424879386       0.502027435688210       0.269501842222159     
  -1.10732842671073      -0.164519961474316      -0.656901578046436     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.68837717193606       -29.7520775696375       -38.1869098106876     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.0172082260329       -18.3558945344106        8.25458610759728     
**************************************************
     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
--------------------------------------------------
  4.507591248869752E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16806154015326       0.129336004060481      -0.272740281335502     
  3.933860782326898E-002   7.95908678969003      -0.261727275067876     
 -1.609767729993689E-002 -1.653696420397899E-002   7.92316257103757     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.39282781616589        2.25906786955932        4.51595885343899     
   1.48863868064917        2.50633071130991        4.36876137788953     
   5.39468674819364        6.33242580588117        4.19393531661766     
   4.94434741945279        2.00248802849694       0.493602788060522     
  0.856819718323485        6.34278354234924        4.61600295794328     
   1.17802086352626        1.95005526260476       0.547047575023824     
   4.96339950831979        5.92643137797725       0.174968478688340     
  0.843543679345515        5.90261087941359       0.545574146470061     
   7.24823528680358        4.01377956488142        6.37402739826740     
   3.07839531422954        4.19407473559422        6.30636920773937     
   7.03727823051005       0.228453999250229        6.56870223191068     
   3.27245976145478        7.93709874009035        6.22466451235893     
   7.20603882309568        4.07505079815381        2.43939180098064     
   3.42082056324295        4.15956090385873        2.29778075177496     
   7.24514175780463       0.120972356221760        2.49646710590516     
   3.18279149783139        7.94446056704052        2.31321031712568     
   7.01037595186622        4.63688118146605        4.61977395467723     
   7.44557436450867        2.06049419162985        6.34321720356098     
   5.23493186290433        3.80712993505244        6.62940810364878     
   3.62747194987493        3.85218494224072        4.44946316140078     
   2.79246564743798        2.04955320646738        6.86682718322231     
   1.11890140165115        4.40142137026597        6.31419857289327     
   7.13569313604596        7.86908540968599        4.21661679996194     
   6.96205336318228        6.27754298386849        6.76400085489305     
   5.08461911226690       0.366097829294943        6.20957486720534     
   2.80662773284691       0.430414749189960        4.48461111973171     
   3.62514384091863        5.99783401347875        5.91445300838587     
   1.48162349762980        7.57206109880683        6.54665767952776     
   7.73145913297398        4.15340898885853       0.251725101088624     
   7.61697926762494        2.22866578476183        2.85751449447185     
   5.33045379653221        3.74084124559006        1.90758428745033     
   3.04949021745527        4.33683573329309       0.379413270502818     
   2.89020390088074        2.38492212015112        1.92730402176897     
  0.952071267937775        4.23926605783929        2.79188258474505     
   6.93914993742014       0.504432270099968       0.551730349906381     
   6.87849909760860        6.15492747588662        1.90066368707240     
   5.24048547320299       0.519510668420672        2.71408971214438     
   3.37011051790010        7.79708499402340       0.281088987885559     
   3.85857484351640        5.95809197189358        2.51578900147587     
  0.918168143755725        7.66433540161969        2.27442624525665     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.890727617843     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.478252329548854      -0.547264964277684      -0.113867211066321     
 -0.574663716317289      -0.779064288718059       0.252779367576468     
 -0.907418797583792      -0.512776273507537       0.500102035740454     
 -9.950843397005846E-003 -0.598134087797095      -0.630986088765701     
  0.870228625379416      -0.623579135294761       3.678811582880374E-002
  -1.26835908998152      -4.273377053816526E-003 -0.605116065575819     
   1.42537340971909       3.794230817098308E-002  0.670381081611809     
  4.193720947154605E-002  0.208931746644790      -6.976720358897469E-002
  0.127562329950966        1.73713864876023       0.588712975569393     
   1.04521768755426      -0.850142215538871        1.13754853709731     
  0.386013248489516      -0.886338297760212       0.786607946169246     
  -1.06341735126044       0.989617745751443       3.043218889066474E-002
  0.563549862008624       0.689391265179284       -1.34767132517087     
 -0.679174545579346      -0.138415528478847       0.428537093343886     
  -2.12692543284170        1.12477524818753       -1.13407168315533     
  0.422373702926343       0.196384286978650      -0.126508530925311     
 -0.280109501257837      -0.810361078074768       -1.70748513879687     
  0.176483737837239       0.392041350543322      -0.941950852716834     
  0.276709431278785      -0.390387346147294       0.291033274516156     
 -0.843970962461234      -0.873587649965619       -1.18966954483754     
  0.536519527284501      -7.799459070875869E-002  -1.10798959374137     
 -7.261108311894872E-002 -0.146929383237305       -1.02747932066456     
   1.37109139400937       4.169627360003185E-002  0.653816252928555     
  0.399724305916303       0.136192701364686       -1.02494262637076     
 -0.823514533081270       0.469071355431960      -0.224409485235259     
  0.118137707160686      -0.182556402431440       0.204084763658760     
 -0.227715564237484        1.16761588851591       0.315955539694642     
  -1.54044512175831      -0.255771434558094      -0.228627325017028     
 -0.253518771635138       -1.73943345705532       0.309262011420544     
 -0.420355993439261       8.187633439853607E-002  0.233021262487545     
   1.18415294298874       0.335887477078369        1.21211636474907     
 -0.314602208958206        1.25885525717176      -0.198622431562000     
  0.325726991282936       -1.44739618363172        1.75376415137448     
  0.129755641300539       0.894557819979491       0.730662734527035     
  0.524039097682203       0.594746484325392       0.104003356596433     
  0.213463688820482      -0.620766638906865       0.983648633623464     
 -0.267637893775407       0.212682915780585       0.242786508203648     
  0.601071204888892       0.109530055668762       0.502652671299259     
  -1.00290630948561       0.865285427876762      -0.461419195136801     
   1.47174074624351      -6.542719653871430E-002  0.145240467492504     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.8281410143874       -16.4457845538993       -18.6042377021183     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.923356453436028        28.5085549175565        27.2033123302720     
**************************************************
     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
--------------------------------------------------
  4.507591248869752E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17172863905602       0.146239626737603      -0.270123417044459     
  3.937410106357538E-002   7.95921964947695      -0.278964276773066     
 -1.608612275785043E-002 -1.652509435186600E-002   7.91747550738793     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.39495689385431        2.25346624910022        4.52337713091303     
   1.48029681376447        2.49291727909451        4.36240833802912     
   5.40257832730508        6.32776811748948        4.18429955855723     
   4.95557016455278        2.00319115321041       0.495668756014685     
  0.865486372208890        6.35469726893729        4.58949926914390     
   1.20345665829135        1.97179266827379       0.529706262419092     
   4.95948327038823        5.94933713739595       0.163429100624722     
  0.853954769749894        5.90740418745611       0.547156791529154     
   7.25237309872057        4.03049458902319        6.39852555456281     
   3.09859750429876        4.19389659898738        6.30901912075184     
   7.01669293590265       0.244714380765458        6.55809896331168     
   3.26830939628723        7.94885266605587        6.22404370774836     
   7.25130362144230        4.07133364160110        2.42033703669808     
   3.41409333350665        4.17450408054553        2.27785723745333     
   7.24356218692870       0.141787152975539        2.49784228223709     
   3.18430585727211        7.92807276321507        2.29638873988615     
   7.01222616760870        4.71276878946601        4.63837106113321     
   7.44400650075673        2.12498154554977        6.27616459035407     
   5.26555706307746        3.83441693363451        6.64376406155851     
   3.65626472956943        3.84031850900962        4.44447151626041     
   2.73020357882637        2.11601360678930        6.85652741462080     
   1.14560059519625        4.38423319097964        6.25395729481009     
   7.12794559141807        7.86052571239126        4.20041343050780     
   6.97943820751027        6.32812715299813        6.73112621932449     
   5.12003560242852       0.400677397113871        6.22980858473609     
   2.81892655684112       0.419746689972343        4.53362538530989     
   3.62619016609036        5.97945314543365        5.90861506936061     
   1.49615817353520        7.56820541055213        6.51754493219106     
   7.79560794749514        4.19505974060318       0.234524064937039     
   7.64659026591874        2.22788318560533        2.89407523371811     
   5.29647194341017        3.71580909883511        1.90938240783080     
   3.05897382508542        4.31871074745457       0.367837112531183     
   2.88927865926354        2.34042549769309        1.98847604626671     
  0.974470018922389        4.22156701199475        2.82683830847423     
   6.98304381988143       0.521250568980551       0.556321358304157     
   6.84691143539485        6.11778156094302        1.91055077341152     
   5.19796602154575       0.488672361685264        2.73856533680405     
   3.35537079481804        7.76271703279948       0.275226134394821     
   3.85216006517985        5.94859999393746        2.48347431975907     
  0.935714362673634        7.62287954277610        2.27036052368058     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.811483857826     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.491784579007338      -0.420797625354236      -0.301809043660923     
 -0.272810417945579      -0.751084387969330       0.547217726459980     
  -1.04342805240346      -0.524051080718541       0.351156147653265     
 -0.141432097101387      -0.580358077439037      -0.412917027092243     
  0.835408095975893      -0.805608111650423       0.118247680511998     
  -1.40152777671769      -0.100983158246244      -0.286744572218469     
   1.59919144339297      -0.109602171246070       0.765769686658016     
  0.182334317871368       0.617377421141528      -0.315322623194770     
  0.115701614792274        2.07198120281999      -0.501915775024700     
  0.820576495035567      -0.909416940750653       0.701828657491262     
   1.03439650124225      -0.531504335442562       0.777858250369394     
 -0.823770437452753       0.731415703318381      -0.387704654350738     
 -8.207609714433589E-002  0.779631242459456      -0.996781783983331     
 -0.738230071830560      -0.894942188184258       0.687662805710099     
  -1.85242830261464       0.784505047063481      -0.989494722905589     
  0.329508566550053       0.424987095208627       0.242104547343768     
 -0.135564702160156       -1.21820597663291       -1.51211862638352     
  0.150975484794152      -0.254063722259182      -0.664434706643338     
  0.140358374526260      -0.463233287419637       0.402069524020968     
 -0.872672771781974      -0.729880113388730      -0.926318901363388     
   1.08994882292240      -0.245137279880733       -1.22465041950187     
 -7.889665702809702E-002  3.089663014212114E-002 -0.788762555365846     
   1.41728781932150       0.257861925008257       0.573360052747430     
  0.314831676676359      -0.160191377380049      -0.704410442539720     
  -1.64478101782284       0.435247876908531      -9.605647167882223E-002
  0.163833704107418      -0.288697166932185      -8.635762007009810E-002
 -0.209224354254589        1.15250124263293       0.400610789740143     
  -1.61903089021442      -0.155153506758942      -5.770807045335166E-002
 -0.422504134380838       -2.07275729917981       0.666955181529215     
 -0.717558340051018       0.314059633928201      -3.191852049978341E-002
   1.63538662991571       0.371236565323225        1.16959794382697     
 -0.406023390381879        1.25101476906079      -5.601366731947103E-002
  0.302567723955916       -1.03510007411359        1.32735231211060     
  0.164768050615312        1.07789355819579       0.352952189464022     
  0.360717767799983       0.776095970691285       0.166501817768444     
  0.412172741744379      -0.603651486500489       0.809063103593914     
  6.248937474999858E-002  0.331579526794367      -4.817452662531211E-003
  0.604587980421320       0.398800734650714       0.366946925513447     
 -0.986962004192230        1.01002362373014      -0.369639388776382     
   1.20039037161709       2.676959635929977E-002  0.267914211710900     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.5001142238700       -11.3372360602760       -11.7087605914671     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.15121626590933        33.0861047327314        27.8038541641136     
**************************************************
     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
--------------------------------------------------
  4.507591248869752E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17579244800498       0.162229841743167      -0.267727037337507     
  3.940282339519641E-002   7.95948160200819      -0.292540525925379     
 -1.607393599111482E-002 -1.651257502242568E-002   7.91147726724918     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.39883434924734        2.24784335811786        4.53122438154393     
   1.47027524127835        2.47769814125259        4.35845961050792     
   5.40763495676242        6.32153779441802        4.17740753709111     
   4.96662708159458        2.00365998349171       0.495612174714523     
  0.876303753183460        6.36541124205186        4.56466964562982     
   1.22679154212712        1.99127942250313       0.512661773080497     
   4.95876911244944        5.97284630151626       0.157023234365618     
  0.864746172282986        5.91302378379733       0.551869213398333     
   7.25689644621983        4.05208093378025        6.42053039423717     
   3.12541493186677        4.18763738089779        6.31386272826865     
   6.99968520714603       0.257422459917275        6.55171760973350     
   3.25819576861348        7.95927173308486        6.22282396914935     
   7.29669714995521        4.06926146143581        2.39983473699933     
   3.40533875071782        4.18307634626493        2.26356979638523     
   7.23245502277426       0.167083325283224        2.49391633348597     
   3.18853988119374        7.91375413783810        2.28373725849974     
   7.01207611518956        4.77294614001380        4.63123435962503     
   7.44332308417791        2.18324853916979        6.20233477635540     
   5.30015658193214        3.85472830847972        6.66030207922898     
   3.67177691879310        3.81811095730670        4.42178400340036     
   2.68548596128186        2.18665193831244        6.83329347423788     
   1.17120599730829        4.36666423642913        6.18566007073102     
   7.13832334359390        7.85398197023438        4.20121023369907     
   6.99947049621806        6.37824025446113        6.68760467623959     
   5.13645725779793       0.443300209013473        6.25225313383986     
   2.83334433169539       0.412280449035529        4.57995175634956     
   3.62717066843198        5.97422089277897        5.91104514945938     
   1.48455836710185        7.56539540687376        6.48686886655889     
   7.85715950526348        4.20857598534913       0.230456379955934     
   7.67139017426256        2.22652171413219        2.92955502922362     
   5.27940431594336        3.69717035569755        1.92942822638545     
   3.06087909066046        4.32158394508318       0.352541036392394     
   2.89463212040928        2.28255577896256        2.07692949256933     
   1.00111287048983        4.21380445387892        2.86482390527360     
   7.03365199420715       0.547563738551251       0.561433177902262     
   6.82378728231125        6.07409306078559        1.93741845880013     
   5.16039417775109       0.461922024541524        2.76051129189176     
   3.34691559741829        7.73628106946307       0.279010884674896     
   3.82663067146963        5.95538318328345        2.44873157292185     
  0.970249868298578        7.58523201058971        2.26877506762862     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.885421110033     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.461291952297340      -0.261379778455771      -0.537054091128438     
  3.416101813084493E-002 -0.733449272667233       0.851275927747271     
  -1.12308984723239      -0.475164482277948       0.175396069615031     
 -0.205242204170615      -0.455386161603509      -9.404151763180114E-002
  0.799181078148434       -1.01533413070248       0.138698235709333     
  -1.37346112331769      -0.223736035516082       9.397795772074229E-002
   1.65901566160585      -0.241447486053920       0.847948658901917     
  0.339993140760447       0.963479621610522      -0.514088540811484     
  0.158276622227677        2.21156619543203       -1.50879645317865     
  0.472501370887896      -0.835328505257095       0.117235918904147     
   1.63908243948466      -0.165075346333713       0.624632677252471     
 -0.696567599281595       0.514495968228545      -0.699231806585951     
 -0.515290853440835       0.845798657392279      -0.584317074189761     
 -0.719696883250220       -1.38892487606212        1.00563381111073     
  -1.26589994629319       0.463499143415066      -0.671954033090428     
  0.155186901382537       0.708574847388696       0.559212060081449     
  2.126223137813432E-002  -1.59402659394129       -1.08634398919767     
  0.157916978885537      -0.725405684694318      -0.368012757638682     
 -0.105059298723628      -0.457069705084531       0.470840967883836     
 -0.806007069873356      -0.440102623509311      -0.477053218724338     
   1.44876215813687      -0.419699476723821       -1.19531948606043     
 -3.124904819236421E-002  0.222631310472618      -0.505237889265536     
   1.18318160111986       0.445860843807798       0.391512323056099     
  0.162066154057120      -0.552650858678754      -0.278089374038354     
  -2.07265850160142       0.367647073477146       4.608143899629998E-002
  0.222492039006638      -0.405034332765190      -0.331291240411513     
 -0.146233369052385       0.881296414428361       0.428364520362932     
  -1.45043916436645       3.763066887149784E-002  0.235881976073742     
 -0.524880936853392       -2.16142360681973       0.843025174599211     
  -1.00406467006700       0.592102695028482      -0.339046588182825     
   1.76789728969236       0.294089907704597       0.948285158348614     
 -0.420852055354321        1.09163464620872       0.222157671929940     
  0.149189350722688      -0.635847429856613       0.578263934233337     
  0.106966336222827        1.19707348429102      -7.533532429563412E-002
  0.163288774270708       0.847331028714735       0.109835130337384     
  0.551759576908115      -0.606204043563837       0.519472840695470     
  0.356147264679672       0.358422170136423      -0.221461591676819     
  0.520132385301898       0.647399912667858       0.164341810720731     
 -0.863868637574564       0.948823923476134      -0.218436326175772     
  0.787053795521694       0.150330387979663       0.309837862066146     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.3450476223251       -6.02732552940050       -8.47699791864589     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.65607532854717        36.7600721045878        27.8950151201176     
**************************************************
     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
--------------------------------------------------
  4.507591248869752E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15353520044932       0.163525858721694      -8.855733898112224E-002
  3.879531405561989E-002   7.90349354128663      -0.127070928521076     
 -1.585636355497913E-002 -1.628906528703157E-002   7.80438965756904     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.52364622803138        2.13381820097359        4.62277847273990     
   1.29079767044243        2.16733363309499        4.62771006291101     
   5.30534573044447        6.05730156530849        4.37325981395928     
   5.03203034032399        1.88266774524161       0.739198834513756     
   1.12767024874353        6.19494629565128        4.52508598915099     
   1.36884769627267        2.07585653091064       0.441246298866947     
   5.08370887529713        6.03075993277182       0.625667937913187     
   1.04515614570259        6.02603364569515       0.844558901398466     
   7.36601496771290        4.20228549821079        6.39809302998400     
   3.32053068093407        4.08110965235697        6.49658563374156     
   7.33867551935661       0.375202510475085        6.61936281159797     
   3.01284538794786        7.93425478079716        6.50221297431934     
   7.29118053691032        4.08325816871230        2.54471314403282     
   3.14747551608996        3.91173863847903        2.77591501364838     
   7.16029498655916       0.379604637152054        2.56926163749548     
   3.07720210775122       7.502721064382120E-002   2.78931618506518     
   6.86448191121339        4.17399011395740        4.55856937959460     
   7.64778359968580        2.41204117296280        6.17242884638137     
   5.02872141438543        3.80414161022931        7.00276359505871     
   3.76410808209334        3.77369586981840        4.68633752385485     
   2.94447817425531        2.00749350181691        6.54668303776800     
   1.47433152790351        4.43610242543177        6.06658579363770     
   7.09455393899115        7.68763020258065        4.54693336223748     
   6.96684188280911        6.00582319459724        6.80803430837441     
   5.51693787968835       0.306105227799045        6.48616224182491     
   2.72653128984970        7.87772808056118        4.63037538525455     
   3.75800423639707        6.01791990301283        6.31872916000561     
   1.05773669956621        7.79828922103467        6.77453353326990     
   7.63367860605865        4.15328256594252       0.427114628071648     
   7.79167892997021        2.09974935786333        2.98560078337562     
   5.21635799407485        3.66404986700793        2.38569390526251     
   2.78276318521513        4.08480700279224       0.596893747331227     
   2.58624761506118        2.11761510074518        2.52185815807823     
   1.03602680633730        4.23274381278015        2.87770905935324     
   7.14218473156604       0.679974055088742       0.715036071286894     
   7.23912836966867        6.31692426016120        2.15368851806073     
   4.99875553304948       0.256697973191425        2.75963243746700     
   3.17762054609408       0.162064478631946       0.783443592552434     
   3.62211387827143        5.96439553460770        2.82661538980239     
   1.14356678723685        7.71664669862437        2.45979338184178     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.048930436191     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.954111951373704E-002  0.248320488630077       0.504404646371868     
  0.319191490960997       0.665890203366911      -0.363266462672665     
  0.479207010177199       0.276297952539066        1.58507658331023     
 -9.739137009127301E-002  0.991135872330067      -0.700321319204980     
  -1.00106432499632      -0.738735503258790       2.026512557827040E-002
  -1.73041930255403       0.868000532534710        1.86831687957903     
   1.10859678143112      -0.819788265341444      -0.848433739304907     
 -0.909105070023962       -1.22621609820128      -0.990374925818234     
 -0.467936982320431        1.80856181904492        1.21406975751264     
  -1.00855405383766       0.145203085653886       0.257497569658953     
  -1.46002753905441       -1.69480284438324      -0.367188408601172     
   1.30036824373684      -0.666785450988029      -0.174017909555232     
 -0.136770329704188      -0.133742245165858      -0.792304532219722     
  0.243033411982793        1.30836456667734       -1.16034117171093     
   1.53741170481567       -1.78870313977905       0.762739392882273     
 -0.711488659170405       4.416342489435212E-003 -0.509856449735874     
 -0.186927621036694       0.924311537074229      -0.920573041586569     
  0.280226679801540       -2.26036746195866      -0.149748354386173     
   1.12203747696118      -0.634981583954294       0.354528885041884     
 -0.269397538376394      -0.151770799045309      -0.710211265108518     
  0.379073450647276       0.300544966047959       0.178092498705451     
 -0.535000996011894      -0.378080614012891      -0.268254562671097     
   1.59212958980111       0.930793045118587       -1.11199414585340     
  0.225678086105674       0.601921692463867      -0.520651605307407     
  -1.73529774955636        1.48064079654483       0.439058104878456     
  0.533089865571443       0.882417544557384      -0.894868875348847     
 -0.485199838342000       0.172800894332562       0.655794750730956     
  8.785900830146177E-002 -0.380098560985512      -0.210634096449819     
  0.784171607232931       -1.15459707690714        2.04015078455722     
  -1.98478201124815      -0.394900789529059      -0.324295153640903     
  0.744515628632842      -8.083558358036809E-002 -0.299650619793964     
  0.260534722618602       0.662680023477412       0.253274796051130     
   1.31083037587398      -0.763563960963683       0.604542703354867     
  0.796323996951567       0.979749816248464       0.706704918733547     
 -0.126481325612600       0.524971564865987       0.168080916628998     
  -1.27533775248369       8.438496349342915E-002  0.331790035699927     
  0.733642002065128        1.00018474071792       0.331938839737881     
  0.539998750293057      -0.710134115394586      -0.432257992061284     
  -1.36623721693951      -0.535691414428653      -0.997209450526312     
   1.02567426748989      -0.319895392959185       0.434484511238020     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.34503322487354       -7.01947323186652        18.9828694899279     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.4771571737876        5.23289745046718        9.70730385898338     
**************************************************
     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
--------------------------------------------------
  4.507591248869752E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14616052980084       0.148932923731734      -7.171431554639154E-002
  3.869802316555977E-002   7.89488036721958      -9.971960822295634E-002
 -1.585059712240970E-002 -1.628314149522147E-002   7.80155146036611     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.53281258005632        2.12160484875412        4.63413432920976     
   1.27846593037108        2.14681849575299        4.65512788931822     
   5.29371935911766        6.02858650437912        4.40970629577116     
   5.03097496641904        1.87208354914332       0.762088885671984     
   1.14093523303086        6.16469216191077        4.53964802396225     
   1.35984232398741        2.07688187669554       0.455810020548373     
   5.09511713110182        6.01223421439498       0.677798717116100     
   1.05155015219888        6.01684325209389       0.875190367392764     
   7.36515597369795        4.18350302510331        6.44111810689468     
   3.30217015669311        4.07105453718514        6.54092263659771     
   7.34149104885509       0.340580921205443        6.62255650744280     
   3.05085040301337        7.92126401918946        6.53822470849558     
   7.25380883760004        4.07317246745441        2.55701249423223     
   3.13106920293648        3.90557975994618        2.80855692006360     
   7.19344330095021       0.344709069680805        2.58294609959408     
   3.05530671899557       8.861253598222885E-002   2.77970761478488     
   6.83885556934469        4.19161712491806        4.58027981906533     
   7.66426054151371        2.41139191348873        6.18006829398035     
   5.06271112261689        3.78018604055804        6.99439810370570     
   3.78312060645163        3.76242221799441        4.72169820028870     
   2.91508620295759        2.00638042590467        6.55202824982501     
   1.43257118452011        4.44285242350099        6.08892266995497     
   7.16061706780198        7.67787451765301        4.56221200318121     
   6.96438710400304        6.01460237928790        6.79706490757456     
   5.61164975026506       0.285760526269051        6.48286224154191     
   2.69060446925487        7.88085229502201        4.69600078853159     
   3.72327241691631        6.04302327868765        6.37074285388357     
   1.05616425485195        7.75817734314722        6.75350653249269     
   7.60060606336335        4.18768751793905       0.471086492733740     
   7.79330365539525        2.07398917146002        3.01286695779440     
   5.16951687123508        3.70691890990012        2.38834308623059     
   2.78240848959570        4.04121353457567       0.628978518524279     
   2.58814382563796        2.17776202413790        2.55530772333146     
   1.00440721554164        4.20730328288821        2.93004448579889     
   7.09890901988936       0.633228662419831       0.757272237118578     
   7.23817303940260        6.37108285962060        2.18950071885378     
   5.01381275422509       0.294332304715575        2.76357898078391     
   3.14783183231324       0.111652634804264       0.810412908559650     
   3.59971918466066        5.89699307124974        2.85359149921705     
   1.14951536026694        7.73530752781350        2.48965026142677     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.928032970092     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.566332888393944E-002  0.275068609646420       0.473056917661542     
  0.364857062230388       0.561663220899333      -0.529081045795926     
  0.517873463027946       0.414832856986387        1.60569406276054     
 -4.873264850287524E-002   1.02379281447405      -0.587075787510545     
  -1.07421503742108      -0.514239543076919       0.217211703963001     
  -1.67004371662846       0.579712611320332        1.84785330634501     
   1.06960301829770      -0.833246423987165      -0.904310683355950     
 -0.763173544951737       -1.00333680994578       -1.15893864951228     
 -0.693854227169958        2.28878677924406       0.659498874239786     
 -0.553479991167056       6.441151014991843E-002 -8.421454765483830E-002
  3.053506680178151E-002  -1.62502050761762      -0.243151213380269     
  0.669546821341914      -0.564422748246632      -0.139893073916497     
  2.927082649470615E-002 -0.252346163262543      -0.487127811411211     
  0.346874465745815        1.79110193144720       -1.00899746048259     
   1.23886062546959       -1.14662264946097        1.22818082633932     
 -0.316641648869805      -5.386861410830488E-002  7.894125069449021E-002
 -0.125116273059932       0.689240469308767      -0.800992016855337     
  0.119568523846285       -2.42317135554802       0.189590607965378     
  0.529680807676680      -0.509651996065956       0.437965727985716     
 -0.462109306614094      -1.317261157097982E-002 -0.659928500606050     
  0.575330003524161       5.010163123375566E-002  0.454332424438771     
 -0.159301822054715      -0.612273596830237       5.299522052487449E-002
   1.19512773963856       0.774172868431955       -1.11872839979366     
  0.235577285135011       0.285062018003211      -0.338673666256431     
  -3.73097618831523        1.60653228229955       0.238726692954975     
  0.887272365439266       0.835435445228332       -1.52358656554179     
 -0.198884338523256      -3.874215015396321E-002  0.636932032512024     
  0.365409905897574      -0.254107243522217       0.329192898426081     
  0.763849046112869       -1.23732382541118        2.14387174550055     
  -2.14556345419766      -0.115627497898938      -0.450419646434395     
  0.958872247221721      -0.269848342835997      -0.395918801244461     
  0.174307582109628       0.787213258138054       0.132930214243912     
   1.16869285823697       -1.50528692736492       0.294454507175346     
   1.02131285120268        1.17312504720183       0.431376339591983     
  4.765041893595492E-002  0.751911477169999      -0.385452541401482     
  -1.21356801737227      -0.862601773245515       0.195171529017755     
  0.400522538049095       0.741521130694975       0.398101191411028     
  0.710235876512272      -0.362166127402700      -0.641020402305533     
  -1.26008150621133      -0.175622447820572      -0.839089746153746     
  0.908564580135606      -0.322416808376497       0.221571173746681     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.36744772579396        2.25896008730466        22.8440784027965     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.9060687803343        1.92816753890486        8.27759251473018     
**************************************************
     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
--------------------------------------------------
  4.772747500470371E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13763848565836       0.132859970455855      -5.275244089872026E-002
  3.860819760686684E-002   7.88773730043354      -7.251515682586329E-002
 -1.584670319977124E-002 -1.627914131195312E-002   7.79963489926631     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54149160332935        2.10913493961355        4.64698199017227     
   1.26442778366969        2.12665085676742        4.68451150079687     
   5.28221473869460        6.00077484681366        4.45105330854877     
   5.02818161523490        1.86323457312180       0.785098081299902     
   1.15221601482593        6.13491403847489        4.55500141092596     
   1.34793252098381        2.07837233341145       0.470891167102005     
   5.10727152042319        5.99302664859806       0.730451912180295     
   1.05719968991756        6.00660698874429       0.905051861645205     
   7.35773425886234        4.17609862014956        6.49204344272981     
   3.28066653836881        4.06157716883818        6.58430696407224     
   7.34176019410538       0.300861052108560        6.62722580417531     
   3.09264808784416        7.90572640436276        6.57602500260635     
   7.21587835911281        4.06202221607832        2.56875891265835     
   3.11638703135374        3.90644954719397        2.83795256029125     
   7.23101451230185       0.302728053729828        2.60499469252661     
   3.03306002104663       0.102021960026185        2.77461841426354     
   6.81369510720391        4.21794212087290        4.59997530374489     
   7.68493758635271        2.38029788231768        6.19292935822632     
   5.10305159911500        3.74603556165596        6.99407997251510     
   3.79465437261187        3.74941557671378        4.74824206914144     
   2.89306704973319        2.00256146414621        6.56699216969861     
   1.38136642290130        4.44299371965780        6.11507299169466     
   7.24235093403241        7.67925617160166        4.56788278178019     
   6.95783969892406        6.02345983609591        6.78098133712386     
   5.65466181486930       0.290131017797126        6.48586571492589     
   2.66558202961286        7.89444911660973        4.74617266814025     
   3.68282629299837        6.06717549517242        6.43115297622318     
   1.05985548023413        7.71816500369717        6.74092234955160     
   7.57673719609451        4.20782070916688       0.541612113698881     
   7.75969251097134        2.04909413649619        3.03900306099594     
   5.13587127775567        3.74492214940225        2.38881592695915     
   2.78177925416733        4.00602248053143       0.657152440831836     
   2.60058007938726        2.21847732895723        2.59884292617001     
  0.989969755734643        4.20001311369286        2.99117462765324     
   7.05788006185473       0.598425317112949       0.795692101602958     
   7.21751494879820        6.40563697515402        2.22251519881548     
   5.03310010506308       0.341969969080283        2.77255380168864     
   3.12813730988818       5.517247116717541E-002  0.827446962795395     
   3.56033065771754        5.82953856986807        2.87053817413494     
   1.16333051673426        7.74585643039857        2.52242621673527     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.986097651672     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.890202681214087E-002  0.320144967960549       0.461232546071383     
  0.457757623839054       0.479954750161421      -0.808513835504802     
  0.377010137931218       0.516460489080811        1.49816307725677     
 -1.814412976589752E-002   1.05641069118301      -0.526625699180010     
 -0.980646153439870      -0.293308665876683       0.418580083167881     
  -1.54155606985712       0.313242786927120        1.81613769427870     
  0.901469368583653      -0.823499389635514      -0.909085567176488     
 -0.521221765115862      -0.840427201100251       -1.28687211621642     
 -0.790055686195866        1.94578495370142       0.193430180757317     
 -4.396308489108834E-002 -8.619790417806728E-002 -0.446192650730275     
   1.26488573410168       -1.51567226113484      -0.102003482289804     
  9.129526814239738E-002 -0.226304002370609      -0.250515835197162     
  0.272194551274895      -0.338419445209880      -0.115189191168689     
  0.454525989683193        2.11014695117848      -0.826062016595625     
  0.793029387346603      -4.784015873396170E-002   1.49181305870513     
  0.218127936062795      -2.852383269767484E-002  0.506967198271174     
 -5.180717426644534E-003  0.403652976965029      -0.591765006818900     
 -0.217384151809617       -1.81111060951858       0.599973457997443     
  8.527654129533562E-003 -0.287341790018864       0.464501814849267     
 -0.603003565915020       0.182644060878989      -0.484932110532884     
  0.630148228711409      -0.171105014126716       0.661060473670378     
  0.151075694499868      -0.790810826199926       0.367015603539878     
  0.653436966096331       0.574643651898545      -0.909879534869125     
  0.203970650257378       2.039915085248372E-002 -9.975808038445191E-002
  -4.95537238701387        1.59073205253733      -9.544867197023690E-002
   1.17586380816148       0.671003460519693       -1.78858786058431     
  0.141704432791450      -0.395248403950149       0.491125992723573     
  0.419628219296499      -0.195356345423772       0.801863719807595     
  0.706912985918737       -1.17977141020472        1.77030685924106     
  -1.98371113853539       0.188268463737237      -0.450761445182280     
   1.12796435757938      -0.354566867307596      -0.448795923362789     
  7.626661212588817E-002  0.878639029328965       6.884155793224776E-002
  0.860221171131831       -2.31223548742402      -7.788367971879841E-002
  0.984850081081542        1.17260408666044       0.121115101270104     
  0.248392291316579       0.813887955640658      -0.743302068074006     
  -1.07418509973083       -2.00255181183798       2.777171979049555E-002
  0.161413280083517       0.400159322472684       0.484767983959313     
  0.804677845870830      -9.129279707960740E-002 -0.709376751424480     
 -0.976121507458781       0.454090280139397      -0.577355794211924     
  0.438572077345464      -0.290692494118748      -1.892172014786832E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.58368763241883        14.5125025290683        24.1773853176206     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.62587897266071       0.348875926216160        5.49533414165371     
**************************************************
     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
--------------------------------------------------
  4.772747500470371E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13091143880776       0.115003009421000      -3.126022511031901E-002
  3.853402413405142E-002   7.88246945819352      -4.853014857690445E-002
 -1.584885452937594E-002 -1.628135134884990E-002   7.80069376843753     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.55222177308009        2.09659268226030        4.66273528346937     
   1.25125458769451        2.10644588327984        4.71354276621784     
   5.27236611605649        5.97402041906886        4.49587353777456     
   5.02659022549994        1.85637772788936       0.808349053525127     
   1.16177389964710        6.10530832639542        4.57195011061964     
   1.33431073882894        2.08182783477283       0.487990598236449     
   5.12368134203414        5.97129798143259       0.781713207812814     
   1.06342690346119        5.99667350275152       0.930623813792797     
   7.34992363211012        4.17737650860151        6.54824645881502     
   3.25994917335279        4.05312490024414        6.62642708361399     
   7.34727647883733       0.253859135949991        6.63620831070351     
   3.13644067653150        7.88806869311356        6.61308804371664     
   7.18050165576400        4.05016177357984        2.58241346608631     
   3.10734271958261        3.91650411835631        2.86511006484966     
   7.27422173612739       0.257085906663650        2.63735672117701     
   3.01176285660366       0.116456768769057        2.77638270428689     
   6.79109389464584        4.24914151004620        4.61501717721642     
   7.70464130678606        2.33166502221534        6.21751056391983     
   5.14279736550608        3.70409809384994        7.00602766469843     
   3.79791978937247        3.73734983259957        4.76671903402195     
   2.87904545776452        1.99060782587243        6.59614203155450     
   1.33448977475687        4.43211323726351        6.14740447349721     
   7.33384137467118        7.69164043367566        4.56609176983529     
   6.94929965446525        6.03183674250837        6.76266891147619     
   5.63612909014153       0.317733904396402        6.49349244200189     
   2.61721691078316       3.674227981585994E-002   4.81863339945103     
   3.64065374446701        6.08718925065912        6.49738740337634     
   1.07523263168618        7.67304634312317        6.73952530336545     
   7.57004502052712        4.21437087439065       0.637067511013430     
   7.69744260389202        2.03250840165424        3.06371983485830     
   5.12357609513355        3.77794544448729        2.39202972634525     
   2.78712815739607        3.98536570846054       0.688299925054926     
   2.62469454266638        2.22943564011727        2.64081367038430     
  0.993615727339433        4.20884046209340        3.05070890210639     
   7.02839332530905       0.577080550151269       0.824079878489693     
   7.17998553465172        6.40847040364361        2.25314919358167     
   5.05490862180643       0.397223567332170        2.78863209975002     
   3.16603421254974        7.87918514480348       0.785408967749220     
   3.50840405037696        5.77000824816671        2.87848151853119     
   1.18077797278445        7.75293027766240        2.55100225856152     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.417677173515     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.101411958764064E-002  0.316643561406616       0.465111906961454     
  0.564424989198114       0.439146583670875       -1.15840106237181     
  0.157247588460482       0.592688483085750        1.31380123939176     
  2.525925912841188E-002   1.00393673869148      -0.502594040176203     
 -0.752752286698070      -6.948151584222874E-002  0.592046064578025     
  -1.37365153092801       0.109428770147706        1.76416316394546     
  0.633585699060614      -0.749085171780665      -0.867849936005670     
 -0.218643831174099      -0.719727971452867       -1.31070314587430     
 -0.795520594961756        1.21345394322562      -0.126906409617327     
  0.370371424631884      -0.262283617028028      -0.714916734873003     
  0.895513750874634       -1.36007707109780      -6.479156311123625E-002
 -0.326683737606515       0.336797465556157      -0.486975098421245     
  0.540107024045673      -0.351864406786065       0.383082994623179     
  0.414284539473371        1.70225213968169      -0.726478784273054     
  0.254022182508690        1.15341645778856        1.34374617516000     
  0.869994573899056       7.522265415129133E-002  0.672381872001589     
  0.172756096618667       0.110842884480295      -0.370699602346747     
 -0.550212029531215       -1.00691923206280       0.968091816706198     
 -0.288554616075291       2.269756601670684E-002  0.422894156303671     
 -0.681462211940578       0.407205510584054      -0.246793815122522     
  0.560421271134162      -0.241396388563347       0.753637643595173     
  0.318474559308647      -0.853406179226435       0.604960493112128     
  0.137993926601185       0.337990475673962      -0.483475527834636     
  0.142961228526279      -0.144685587145840       0.165058981439955     
  -4.12822454742154        1.43811681769729      -0.311517298285177     
   1.36186226342396       0.373161152611025       -1.62558558633556     
  0.466598741022867      -0.990190471939211       0.226475195127755     
  0.108771893140812      -0.126489587863615        1.09657367437438     
  0.611732583707743       -1.03010712169274       0.929663780599525     
  -1.55008931517472       0.398316833917922      -0.346777875845284     
   1.16265660989818      -0.301554860737472      -0.466758915321264     
 -3.505005774024817E-002  0.901832724702972       2.281412152352033E-002
  0.565236867465976       -2.64591968037199      -0.360134656010667     
  0.780514094136728       0.965600552801868      -0.168851715511900     
  0.513336696704433       0.679718258451230      -0.803318060930547     
 -0.920919328879762       -2.79555191288519      -0.104664638689284     
 -8.483635159295488E-002 -1.457571787634512E-002  0.601910282175565     
  0.812291354613606       9.939287781898826E-002 -0.548876592628426     
 -0.596072808527825        1.32694674564722      -0.287742975578150     
 -0.124964834315119      -0.320913830435106      -0.254837312169935     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.75680750835393        24.9455713435232        20.9310150057602     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.44848389739281       0.293639684938280        1.20597811570317     
**************************************************
     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
--------------------------------------------------
  4.772747500470371E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96862169924689       0.160187260974782       0.195689634433809     
  3.902126760149587E-002   8.03322640710210       7.408216574295838E-002
 -1.645236306702656E-002 -1.690132893295154E-002   8.09773638935296     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.74062336667866        1.82453867224914        5.27671838773121     
   1.64720807917466        1.62263587692007        5.24674997836214     
   5.76168407968413        5.94501355807196        5.21945527532000     
   5.30108612702078        1.76313281258415        1.15942939529879     
   1.60193942786494        5.67639650417796        5.03370458088782     
   1.33754284750818        1.95316019704412        1.39196205400459     
   5.18651075736112        5.73944524195458        1.33920267088741     
   1.28100738685747        5.87222843589534       0.974042141665270     
   7.41829502493577        3.78672650417187        7.13841471300252     
   3.40450523143154        3.81470414232483        7.23809849031496     
   7.41760875231512        7.94397449857070        7.36703824134044     
   3.56184803048510        7.81075320085201        7.23126809031218     
   7.36047745693617        3.82854982579509        3.26440754063539     
   3.46171892550308        3.75071275352769        3.23328326940178     
   7.50338140904263        8.12814036640751        3.30934003413549     
   3.47198614765598        7.71372670303364        3.12012313252280     
   7.13825244190074        4.10118926256629        5.41379216697297     
   7.62535968273315        1.75512437616268        6.73273549388967     
   5.59977612457537        3.58123934836460        7.46698905582217     
   3.80908888801290        3.19972749883539        5.01057535816524     
   3.03280600605309        1.72230455352999        7.47596351731121     
   1.31227809947573        4.02354490358649        6.54877463378891     
   7.20718560055774        7.85528953271030        5.30231849389056     
   7.09589254916726        6.30883837788429        7.86655795884145     
   5.40194741205286       0.295387715472756        7.49490278270041     
   3.59527136413098        8.00174394699326        5.28588435459529     
   3.85107802384490        5.53048104712989        6.81085188437689     
   1.37375340992240        7.25320455732645        6.99422150748884     
   7.76560282130302        3.89395346192852        1.00190438597271     
   7.50094068290762        2.02821433724336        3.46237553800527     
   5.35037817162951        3.85365505006247        2.68293517534782     
   3.01843362446400        4.03357832747359        1.15327301419663     
   3.47428490976520        1.66489462334892        2.82644182621561     
   1.42347511932271        3.82366358886230        3.40284245751069     
   7.76981138208251       0.346760133011784        1.17789057148157     
   7.21777735348200        5.71786641405691        3.13794111793758     
   5.47912227456138        7.67582728237173        2.86222074881298     
   3.43711737382228        7.35176489778581        1.09807539372789     
   3.60340475304145        5.74603380182875        3.65192075207855     
   1.60215264411855        7.83788410491613        3.20497553711149     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.293350795058     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.33813489094227       0.195771988474050       0.624702368789859     
  0.885756284811855       0.301712354987724       0.135099093374830     
  -1.73576636371449       0.274898056647708      -0.215460401882666     
 -5.654684906044543E-002  0.233769986104286       0.216092503416271     
  0.268798286590495       0.746825183410756       0.152580526033541     
   1.23682676895593       2.212367920743848E-002 -0.978112246744077     
   1.32792796390992       0.122028448086995      -0.872061249277614     
 -0.870049511781579       1.849340542948555E-002 -0.353616473951746     
  0.817410869421094       0.237125876091470        3.05850361978513     
  0.189171638194288       -1.55702565040755      -0.427719546209278     
  0.760684647444875        1.31057836238589       0.256700721976453     
 -0.859010270254787      -0.494601534471458       2.108380031205394E-002
  5.471152043716034E-002   2.62511044689322      -0.588602586458638     
 -3.397838412998178E-002 -0.530653651506152      -0.562830246891024     
 -0.324563780255865       -1.79616326195705       -1.00189854002640     
   1.20345470891672       0.562667678448097       0.490875610018718     
 -0.780999256130609       0.247943300668118       -2.70868630488219     
  0.700446616320214       0.481575383121878       0.595296747994352     
  -1.33871733808779      -0.843127965971058       0.449679350308267     
 -0.693330211178645       0.458339745982680       0.514753017425350     
 -0.271549190492476       0.800582275244369       0.138511538894170     
   1.04571166799551      -0.452669202525734       0.813891477754859     
  3.274856673529922E-004  -1.17171131196238      -2.424667961322216E-002
 -0.544493379100919       -2.45198808668282      -4.287976947712612E-002
  0.648145688764739      -0.147921035011252       -1.02083040235736     
  0.249496871754159       0.325343341868970      -7.102645749050271E-002
 -0.299789668073730        1.55971100141642       0.194808330386571     
  0.354400492111051       0.342677914716555      -0.221155223057735     
  0.607440064685946      -0.688266878506272       0.445572838304981     
 -0.269444663692384      -0.328627000151179       0.244455490512440     
  0.407835668968972       -1.16584437121091       0.729739659618887     
  0.326277885444787       0.448661107704597      -6.649324788244516E-003
 -0.282150517791196       0.299765991070492      -0.511017990173925     
  0.366076936387516      -0.556694725413669      -6.141032195291938E-003
 -0.273583629334253       0.224331701043801      -3.232460037130853E-002
  0.690020653280239      -9.283846037265606E-002  0.126377654867063     
 -0.271066063372689       0.874107285360229       0.523337911126654     
 -0.762354541833251      -0.123873572616966      -5.170422463689995E-002
 -0.124102765010573       3.978484473572695E-002 -0.472723504137733     
  -1.02104060572307      -0.338964753856098       0.447034488258288     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -51.3753111084214       -4.99593473126203       -52.0365864272741     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.9272911107157        2.42832457939937       -15.3819833964358     
**************************************************
     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
--------------------------------------------------
  4.772747500470371E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96463666257912       0.165142174046766       0.185507394988229     
  3.900276759606339E-002   8.02467230494791       6.260042164336245E-002
 -1.645095757445584E-002 -1.689988508611831E-002   8.09704461587959     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.74542865757091        1.82131305839418        5.26975586934992     
   1.64790743562626        1.64344711422300        5.24505423310465     
   5.73969341709645        5.91124177439650        5.20371059420043     
   5.30492618458750        1.75242096395303        1.14894587044059     
   1.60463506812326        5.66973983971670        5.01882479968647     
   1.31864300531080        1.94424515594444        1.37537000671541     
   5.17287409085382        5.74363159672820        1.33510266471044     
   1.28563592210799        5.85309201866593       0.978677001349688     
   7.40322154148131        3.78867825668688        7.14708353051978     
   3.44771968045752        3.79242158439482        7.27022493429806     
   7.41283675341394        7.94597476020987        7.34254915845762     
   3.57210267153487        7.79608433069272        7.19334002574169     
   7.35135294662490        3.83612738649684        3.25727520437327     
   3.46807307033568        3.73710825936094        3.19671404293347     
   7.49600157734104        8.13386520667106        3.28587444976067     
   3.47619099506557        7.73273724772069        3.06727325500380     
   7.10142226939287        4.08134005834907        5.37779900100538     
   7.60917002473009        1.76856611479097        6.69804789972849     
   5.59270394904968        3.54166810108942        7.47397632901558     
   3.78331409587460        3.18901924727124        5.01338844232418     
   3.08703904760606        1.71983455685473        7.49575708188528     
   1.26644192759939        4.01666066830752        6.52062275344924     
   7.30708963162971        7.87540188913078        5.28413405902238     
   7.09534873949558        6.33100384007058        7.82511365852420     
   5.45851460017229       0.298173368035063        7.53136819467145     
   3.61088558452579        7.95228564874964        5.26073447405472     
   3.85419991232721        5.53059362826835        6.82151556094979     
   1.38915383743774        7.25090381349104        6.97768787673289     
   7.81368073499208        3.87260152483076       0.952041293548634     
   7.48476124910714        2.06482038626077        3.46025795912785     
   5.34422511130338        3.80770524042596        2.70527967930922     
   3.08008268401216        4.04449273750363        1.17459497875797     
   3.45944125431666        1.69028463078180        2.82451200839699     
   1.42498744315424        3.83264073112913        3.41559011845303     
   7.74622960503817       0.370009409993882        1.08467182647196     
   7.28543275157515        5.74503935153156        3.08723873784039     
   5.51060674226439        7.67993212614302        2.88121192708028     
   3.35988211650283        7.33230962492348        1.07315618754935     
   3.60928694788419        5.75895203163259        3.57481701187935     
   1.63650514168151        7.88282612918903        3.17424912626514     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.324246750293     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.43568700731737       0.233632944155829       0.463895801290098     
  0.840497235710200       0.214797922716590       1.465219201663740E-002
  -1.50095458284119       0.648921246490934      -0.300579301942924     
 -9.674115493497380E-002  0.456889460333817       0.427332400780587     
  0.297913295233545       0.832031144068538       0.171172150723946     
   1.50734169492626      -9.797983173645852E-002 -0.865695059109708     
   1.20373477714970       7.368265744001352E-002 -0.679582641239487     
 -0.812932083301387       0.133287759729993      -0.408214749043967     
  0.843278690355981       0.277998178295042        1.96755812168601     
  0.119612005581480       -1.41292257286342      -0.690928537780059     
   1.28187524342540        1.73704576183028       4.409535487065192E-002
 -0.906557128655478      -0.558957459976399       0.191472388458648     
  0.188223973652803        2.96011596623505      -0.508944408652795     
 -0.211737669838798      -0.490792550315826      -5.961233063989615E-002
 -0.105196028207750       -1.73873899282501      -0.848319667543953     
   1.19613280301483       0.416578582332858       0.808238181863684     
 -0.853090908322245       0.277478243566496       -2.04580796425410     
  0.835630551524425       0.534439026923396       0.749718227872093     
  -1.25469597575650      -0.637176626448698       0.495271185072695     
 -0.562504716267824       0.550174303843115       0.426382312198915     
 -0.335118819304974       0.739288133124944       0.108024967696749     
   1.19300357273628      -0.422393274889784       0.841102185096451     
 -0.470038811456036       -1.55409396806734       0.445675858920651     
 -0.689323788054614       -3.14485087044419       0.103160921364430     
  0.412629006818778      -0.398158530351095       -1.38237462104401     
  0.294434330267529       0.496748376032839      -0.110715342955288     
 -0.116756549320737        1.52963968484455       0.137449480007458     
 -7.725594742126329E-002  0.384549511962159      -0.161456456363227     
  0.339495624798833      -0.477528298641931       0.700248821713278     
 -0.102574154138019       -1.05884762923168       2.942651197225907E-002
  0.823260924169531      -0.553835261777693       0.476765821812147     
  6.588251556393394E-002  0.400189818870389      -0.151329252295858     
 -0.158260033590243       0.177203093945655      -0.625070393806683     
  0.352327194054432      -0.667433120006585      -0.233200206749449     
 -0.187625863813153       0.265631878657078       2.716060013429344E-002
  0.417679487105698      -0.272014859831281       0.119724276523288     
 -0.658753302453869       0.795212989130753       0.208224226651293     
 -0.115081311591207      -0.139017010210625       6.182970387099097E-002
 -7.906106767200170E-002 -0.147639925892751      -0.302903231897934     
  -1.49668856232655      -0.361954447449475       0.372495568937130     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -50.2370209465168      -0.895675760545237       -52.5519304276805     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.2000398421532        4.37082326040516       -15.2163239878581     
**************************************************
     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
--------------------------------------------------
  4.772747500470371E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95857635957666       0.169664825206569       0.176672747504116     
  3.898497074869297E-002   8.01699945636835       5.289649763585949E-002
 -1.644634698380486E-002 -1.689514867781105E-002   8.09477531586957     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.74537793242989        1.81971412525854        5.26283328236152     
   1.64972061909044        1.66488987134554        5.24269266150384     
   5.71313489001421        5.87937121038293        5.18948047893394     
   5.30587416524610        1.74255637322841        1.14091593198106     
   1.60817386674608        5.66506686714184        5.00437215652660     
   1.30086530679398        1.93503831574633        1.35775784986182     
   5.16063375296823        5.74830674200808        1.33099716149028     
   1.28718247773828        5.83411078032826       0.982938957770860     
   7.38828755327383        3.79477456745785        7.16355230598466     
   3.49076012247627        3.76499471762370        7.29972802994883     
   7.41176351394283        7.95511283175278        7.32101158325925     
   3.57764069606162        7.78010800502652        7.15737265406056     
   7.34167131439980        3.85671748902355        3.25167813601771     
   3.47444609308304        3.72203001204694        3.16113993307036     
   7.48645427217479        8.13265601275170        3.25997853396500     
   3.48146127047754        7.75521907736697        3.01956499685799     
   7.04858311288802        4.06593072189602        5.31986633239134     
   7.60030787735441        1.79595183201403        6.67232884642422     
   5.56858691233081        3.49541964735298        7.48403333758214     
   3.74842665333686        3.18379650081212        5.01992593832194     
   3.13648903005572        1.73097703892057        7.51523045050137     
   1.23344302234057        4.00129983231702        6.51046858787446     
   7.40176200007896        7.87645414363534        5.27177442281954     
   7.08473935973967        6.30843623646868        7.78572149867500     
   5.51506364649839       0.297132396730855        7.54526797987680     
   3.62654311652667        7.91389447762436        5.23915679257936     
   3.85537556601144        5.55154122813274        6.83617054742844     
   1.40856517261714        7.25250308880584        6.95972012439831     
   7.86302676849555        3.84889159113886       0.913154068912935     
   7.46062936048629        2.08429115772739        3.46066242848918     
   5.34673491965487        3.75505929202561        2.73755930014942     
   3.14082570600665        4.06087118935100        1.19839195328529     
   3.44393814951373        1.71925330281137        2.81616205826058     
   1.43432559316116        3.82798970322903        3.42835837964771     
   7.71224613595141       0.398538933716795       0.997137562280332     
   7.35874915589748        5.77503645422010        3.03834071622833     
   5.52346910796936        7.69536299609144        2.90818880526185     
   3.28065316922927        7.30914063309244        1.04825849922647     
   3.61437286518356        5.76960473398081        3.49601829754352     
   1.65078836228358        7.92462134360528        3.14946198095762     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.473383285993     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.42489496966554       0.174495310285625       0.317726611872442     
  0.727679017156394       0.110209294607522      -0.109360144687758     
  -1.40114123082239        1.00806228317610      -0.216703468524012     
 -8.967410945065873E-002  0.560363561165416       0.542324836158686     
  0.303432532042707       0.924957458890377       0.298618265991084     
   1.71988477871886      -0.338873502632186      -0.711687639175315     
   1.07068480413203       5.977666982219882E-002 -0.629925043684242     
 -0.771006278452920       0.269690879922216      -0.549780772884548     
  0.644140470233412       0.392179274331401       0.703319330293803     
  4.775257264899484E-002 -0.944687267862699      -0.983811314773235     
   1.52031090083556        1.04060044382441      -0.196924147383820     
 -0.978771213181808      -0.641834685504548       0.379615708678881     
  0.362915343667922        2.58957461736135      -0.405815305074929     
 -0.356262281373622      -0.390004655137304       0.469467305745767     
  8.742415037420684E-002  -1.68180802436560      -0.560553672053507     
  0.925783101559266       0.244838226940557        1.06341531134930     
 -0.670610058178742       0.209705870587713      -0.963535494792615     
  0.850594110937725       0.412568554924754       0.826237611378200     
 -0.897439642613106      -0.367855774970931       0.460173248046810     
 -0.383752047806888       0.637529991715376       0.284457486058450     
 -0.362024695859703       0.549994108551379       8.107890965073154E-002
   1.18754308795781      -0.288215931789059       0.690863438428920     
 -0.819461562767979       -1.58068295731456       0.383272831625639     
 -0.537804784317871       -2.72873428052616      -1.836534347969383E-002
 -0.281879026777001      -0.483144811129206       -1.59553271127862     
  0.318964534336474       0.626274514179258      -0.128207736196569     
 -1.822881340030560E-003   1.10280339002855       0.148233589830050     
 -0.161217547701028       0.360865002832678      -7.335150139441690E-002
  1.793020841300678E-006 -0.260447216376027       0.969201386873102     
  5.954530984403718E-002  -1.20512887872808      -0.204608067535423     
   1.02122782392894       3.238554662444543E-002  0.210816497880795     
 -0.156686501004003       0.314475102992517      -0.327587607919640     
 -5.634488602468118E-002  3.065218616424017E-002 -0.691661900394165     
  0.336294569561161      -0.707351461815176      -0.411488166363808     
  8.464374859963009E-003  0.350716488504659       0.648399053728151     
  0.162850787868709      -0.347799162665952       6.897077230919951E-002
 -0.832875860582982       0.658863296350237      -8.717590738212251E-002
  0.531199568261255       2.870981174009940E-003  0.104488061151299     
 -5.971700956577089E-002 -0.304665900553927      -9.946693661460525E-002
  -1.64605998614060      -0.403157016045931       0.318786236028522     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -46.6538212775631       -4.57369333913794       -51.0234918508080     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.6915270123670        8.12249929506507       -13.8793025862241     
**************************************************
     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
--------------------------------------------------
  4.823991969077807E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88961367813017       0.198983591096766       7.278786401175007E-002
  3.859475614230071E-002   7.93125750400534       3.910804387276717E-002
 -1.634308865719015E-002 -1.678907255149955E-002   8.04395230002648     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.66294537128959        1.79119058673960        5.15778389089462     
   1.69330669428521        1.81809342082887        5.16940568131881     
   5.40752900012862        5.72455656301212        5.10738203224427     
   5.29426115673926        1.68575133829381        1.07762346412999     
   1.66236805748552        5.63871725735052        4.95938362109182     
   1.29183823540063        1.80381020058989        1.20215078355403     
   5.08902362719772        5.76211385581475        1.27241531935954     
   1.29496562841896        5.70149872428733        1.02392641292133     
   7.33309486177570        3.89921799204833        7.22787474766103     
   3.69907099311584        3.55652900576842        7.29873237915892     
   7.54404631708981        7.87888670072984        7.03313852222407     
   3.51972742008260        7.56343668179510        7.02476282013374     
   7.34344557687207        4.09567991645998        3.10771137964975     
   3.49026540075136        3.66169091142147        3.02151732369789     
   7.43199618059246        7.88357326180041        3.05830202754243     
   3.47113439281341        7.87594218197968        2.86214172963263     
   6.68795595955306        3.92510454230331        5.14648745178969     
   7.73327286556922        1.98361493428442        6.71692639068348     
   5.62198336757264        3.30490679164893        7.51519298519443     
   3.61621516936534        3.39084208179461        5.02926698880753     
   3.25726961811285        1.72989662685460        7.61718167803166     
   1.30403965832342        3.92729255206189        6.66534028096008     
   7.42732327155805        7.33953488032551        5.19183748602630     
   6.93431903019601        5.50062384752182        7.36485569675985     
   5.47149972079456        8.03013733382414        7.00941338791151     
   3.76016268523487        7.91134600567557        5.14718981055689     
   3.89640778442924        5.65038570944089        6.86165579822544     
   1.50340406603555        7.37783159618903        6.91248340036324     
   7.79569913695574        3.84634537859086        1.15068750674786     
   7.33342395981300        1.83394096831746        3.28791930851311     
   5.40239294185039        3.65200249890870        2.79995398235922     
   3.39395718134289        4.16331967189576        1.07708221083798     
   3.35538122939114        1.83668303506618        2.47444127152954     
   1.55562680232517        3.58550315765794        3.33268916423451     
   7.40098609414332       0.514480557203675       0.999190428978694     
   7.63294335431560        6.09108321711096        2.70333444768660     
   5.43335997990564        7.94426947742323        2.97268362903267     
   3.29825814027468        7.26750140223520       0.863179114907796     
   3.60848467022137        5.62029473253955        3.21422762606390     
   1.41606404191712        7.89231536723354        3.12666660426269     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.826337220991     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.355458818804626E-002 -0.210477583146957      -0.466528084284247     
 -0.358338012354526      -8.051320675099043E-003 -2.871044673414485E-002
 -7.068008596802348E-003   1.36230031847919       0.400683060556261     
  0.976828397905512      -2.551607106984061E-002  9.430404231441254E-002
 -0.202915061910465       0.278049570412576       0.552796090453135     
  0.404004709389109      -0.231487826910312      -0.307345186330300     
   1.31071077625243      -0.377180258115253       -1.19097083532299     
  0.957740452328535       1.799333331363899E-002  -1.43992244118604     
   1.59035736401901       -4.14242292883841       -1.47892263544539     
  -1.25986372184148        1.36979390088438       -1.64231294005863     
  -1.56009746156255      -4.503444284854624E-003  0.358549452989067     
  0.159749724224024        1.11454235252216      -4.340879701248018E-002
  2.698266417330135E-002  -1.65722840083387       0.464150994374805     
  0.286912009563513       0.639561973950468       0.441912987359874     
 -0.441866024498923        1.80496228896218       0.730088687330914     
 -0.730779505481081       -1.12513586044286        1.68670983529203     
   1.52199360483010       0.390389676767091      -8.607749119721050E-002
  0.304921607917490      -0.534468535575676      -0.148067039819891     
 -0.932747056741285       4.368571649075784E-002 -7.253920757419774E-002
  0.360328909032486      -0.237641051430931       0.285801790606268     
 -0.498113531980805      -0.181216098688933      -0.816322363078053     
  0.390761265231886       0.814147997715831      -0.154498859874079     
 -7.031398042781166E-002 -0.105479368402263      -0.281579297311646     
 -0.637897484224031        4.92879581569602       0.987625557697967     
  0.922682277992691      -1.709814971250083E-002  0.969274216841621     
  -1.46605420344442       0.201495315582630      -0.370727146448251     
 -0.463629727191123      -0.814400073015221      -8.643020677518592E-002
  0.469406881934929      -0.620297588759415      -5.598658093663472E-002
 -0.122603845932374       0.193651417840526      -0.696159605237063     
  0.142129607701827      -5.432299181664477E-002  0.685037941799163     
 -0.809561644299278       0.507031901569865      -0.453513496038504     
  -1.16558221793180      -0.196050507059056       0.176413990675073     
 -4.594871501405194E-002 -0.182177544136414       0.723575195193420     
 -8.589182526428041E-002  0.658905293481102       0.186395197925977     
  0.487798389497083       -1.54697140535201       -1.03160571851605     
 -0.872422822557795       -1.34624984914295       0.523481576868814     
  0.116769139090562       -1.04679692787549      -0.252336887437301     
  0.261371596808646       0.143549057579045        1.09254689070102     
 -0.688059643146822       0.725416750396937       0.838701053461593     
   1.76174284973091      -0.507741207510549      -8.942731563809533E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.0838510240530        37.2307955440666       -28.2627237842042     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.3193740477636       -8.91386639067850       -8.18470326818932     
**************************************************
     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
--------------------------------------------------
  4.823991969077807E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88578910365853       0.199654437703599       5.736197421578451E-002
  3.853257035639022E-002   7.92193568527857       4.738458820668014E-002
 -1.632215386044164E-002 -1.676756646847934E-002   8.03364834157674     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.65200642999992        1.78441401680245        5.13886230484335     
   1.69713770814761        1.83359550176951        5.15694049406681     
   5.36864708738695        5.71796192998091        5.10365710604109     
   5.30012227719203        1.67513499533117        1.06689736894393     
   1.67029387274434        5.64022699164598        4.95962560714994     
   1.30429367610990        1.78121639522791        1.19012942663139     
   5.08638288938963        5.76274731865136        1.26131721206016     
   1.30046379233395        5.68600484437501        1.02643610908854     
   7.34761827897168        3.88836380294896        7.21366848264538     
   3.69821060548879        3.55593052115795        7.26456987163215     
   7.54463351511871        7.85636619265045        6.99533457357256     
   3.51204065806545        7.53885504508826        7.02482947408042     
   7.35694534596496        4.09548006969939        3.08567835969421     
   3.49812074997636        3.66232189718344        3.01877444342063     
   7.43099812078879        7.86186613075786        3.05079205423630     
   3.44767396930233        7.87597792677889        2.87724522552231     
   6.72647441109908        3.89881398928032        5.15188797933098     
   7.74868843711840        1.99510218122630        6.72216015667136     
   5.66973720404876        3.30832559173394        7.50328295112641     
   3.63508748780907        3.42827788000046        5.03848594879107     
   3.23037293827847        1.68344407421392        7.58835093241178     
   1.33300720688516        3.95753509419852        6.68756419700590     
   7.36087651843361        7.24951732739515        5.15519382719752     
   6.91876175269087        5.48775764904451        7.33674281081605     
   5.46104566691680        7.99299365289894        6.95902388737942     
   3.73607737160548        7.93785126875271        5.14377103546640     
   3.89873304123269        5.59502008712860        6.84453514246594     
   1.54205721171525        7.38801087753965        6.92242377726787     
   7.73349189333406        3.88127380220763        1.20839411785118     
   7.33711673078391        1.77986260018325        3.27808648581379     
   5.37263977417433        3.69445795504529        2.76076725425288     
   3.37291973705936        4.15590982919585        1.03321281233339     
   3.35961181352788        1.83254945373276        2.44804470795043     
   1.54859361770155        3.58327505128569        3.31976174370322     
   7.37549531935029       0.431730529545856       0.998713207349125     
   7.60324731512466        6.11467576647887        2.70050089256337     
   5.46488229677063        7.93305312131211        2.96262584768699     
   3.36597685334733        7.29759290350217       0.877511410049755     
   3.58952690953665        5.60695744857689        3.25620337269458     
   1.45006026670742        7.84457636658057        3.13846282115461     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.971921455093     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.724545468380300E-002 -0.150530603223942      -0.387181945354431     
 -0.341653861765205       4.599546634726641E-003  0.181017367346000     
  0.609380670683917       0.936381877308504       0.228763331598560     
  0.897239010831002      -2.734324081592898E-002 -8.804015522348101E-002
 -0.369089067148722       0.198051042740908       0.545876365893259     
 -3.716199584836611E-002 -9.364726242158429E-003 -0.420347186150955     
   1.58089835320610      -0.527442511689894       -1.11330446679207     
  0.727829084711603       2.685591491778200E-002  -1.32061123864677     
   1.66077463086956       -3.55896656466601       -1.53999199836952     
  -1.10157233863096       0.978042351905867       -1.51438849783052     
  -1.49822445618583      -0.166156785795325       0.432830693253909     
  0.363684449962968        1.41796245194858      -0.278586991993381     
 -0.306351985429605       -1.49968926989721        1.03068715977332     
 -3.010272506597824E-002  0.655264822831163       0.266289595655778     
 -0.491146372322993        1.81961936720075       0.803910126128907     
 -7.482192238304819E-002  -1.27376771877491        1.72910908474308     
   1.24983335188099       0.568210376872668      -0.535620555251800     
  0.474742499613549      -0.925467276443903      -0.102416293555485     
  -1.86827729872443      -0.367343244234781       8.351302472392157E-002
  0.281004823690326      -0.542148473372084       0.320333545310955     
 -0.270647433891344       0.450513324701455      -0.805813111115326     
  0.294368643092767       0.641309358155088      -6.529125270191342E-002
  0.439217858201407       0.350030703041810      -0.471604623398096     
 -0.536882876941523        4.87302977816689        1.04592033098577     
  0.785006898001135       4.235461535508901E-002   1.08396385582820     
  -1.46402459472319       8.183113230964685E-002 -0.489161569258227     
 -0.648458084926846      -0.302265936285875       0.129107994157749     
  0.141253072954809      -0.774037687531459      -0.152450033447511     
  0.466228479616607      -0.285911822312291       -1.29345913094991     
  0.194943266016304       0.525360983753725       0.723168857350565     
 -0.216026216819076       0.257949251696610      -0.212779288539080     
  -1.12491119293602      -9.956916847477038E-002  0.498796413194574     
 -8.126663244042361E-002 -2.406700836156886E-002  0.801498908196795     
 -4.176938263190456E-003  0.582933781928424       0.252138454680144     
  0.805596945326309       -1.04672212407676      -0.755049213110268     
 -0.525175230416042       -2.19809906238333       0.176558093799144     
 -0.608601589727696      -0.988681973227926      -0.141960863277710     
 -9.596852999858364E-002 -8.411462279593432E-002   1.07880291084721     
 -0.681939214508379       0.836576510623418       0.414025305810643     
   1.34127992760688      -0.366161981161120      -0.149306405103072     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.05712113275274        37.2728479215308       -26.4329295533395     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.2646236343418       -8.46977412037953       -8.72957610061018     
**************************************************
     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
--------------------------------------------------
  4.823991969077807E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00046617216028      -6.033959989850772E-002 -4.444431423184585E-002
  3.902088397797208E-002   8.02546077157420       5.554061906456561E-002
 -1.592770319204510E-002 -1.636235169982691E-002   7.83950252080939     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.64424632026256        1.66004574602086        4.83513665683651     
   1.59661871309872        1.98593882489438        4.84703484593400     
   5.48569928830086        5.63255656727784        4.89455289053055     
   5.66087528974022        1.48855135873987        1.10134450344431     
   1.38305101207692        5.90839710813817        4.98995972086925     
   1.57588880492477        1.26899620608074        1.00830632728442     
   5.66214158601885        5.47419737371086       0.926193209531911     
   1.51717875940825        5.48219740803974        1.00972178430753     
   7.36304572955015        3.50197490720749        6.88641847788250     
   3.62784697147728        3.73017296121444        6.97041943819097     
   7.42335963767499        7.68526583697066        7.01838680552239     
   3.49982359863058        7.50883449354366        6.91173897812216     
   7.48158668389743        3.55682440342312        2.76017058960439     
   3.58643261915746        3.65684448346828        2.98959957568872     
   7.54820554346717        7.55624695127687        3.03950782685400     
   3.56584009622665        7.53910966466900        2.98550142785376     
   6.80145548646479        3.68583280693240        4.61287191956832     
   7.65952561631089        1.46833166537272        6.26783515454814     
   5.59713271298981        3.22003118966685        7.11010477886897     
   3.73262876477390        3.55696697848284        5.06562983558708     
   3.21103380232726        1.89339501174509        6.88788677899524     
   1.11996800951230        4.01444109758297        6.62567651318234     
   7.36120460301389        6.91397188159093        4.92942563228468     
   7.40256457514431        5.53945411296114        7.00194733337005     
   5.41959053975139        7.90845703359267        6.64256641504234     
   3.18143070790328        7.72258869828026        4.76625397509391     
   3.94762057589441        5.61546519421737        6.88199921210901     
   1.55917189268697        7.77941423091809        7.16882611886493     
   7.64763518021963        2.92375471518619       0.864268625952220     
   7.64387779020096        1.48906197124262        3.20335440636312     
   5.58112330830666        3.12642248479210        2.53046088727569     
   3.20336763357504        3.85665284888323       0.934209345677535     
   3.14143590651507        1.67192276662820        2.74339038171905     
   1.33519407762932        3.65191042065493        2.93227053363047     
   7.45573617018825        7.72354479326293        1.17926206259957     
   7.31577769171378        5.42796966248617        2.45061073716090     
   5.51804838817222        7.81287924347313        3.12872280393608     
   3.63921885575788        7.65595296554706        1.12988567308511     
   3.87041821466557        5.50766716025803        3.02767946440343     
   1.48993912186309        7.27717163480921        2.75234379175546     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.607638016139     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.682982609037900      -0.385115390335727       0.540316040665406     
  0.540736643719542      -0.415949674025164       0.848997614414643     
 -0.604218095732436       1.199188562932203E-002  0.293982606584205     
  -1.20011466143031       -1.28389702179482       -1.22883123720260     
  0.189345953800997      -0.482262091925885       0.338412904159516     
  0.373045547800681        1.65618050011723       0.167117138565468     
  -1.27475564207917       0.447931698641746      -0.215051966549157     
 -0.312614527215752      -8.316602477504521E-002 -7.039804696104818E-002
   1.43544608473944       6.730702968741031E-002  -1.12314657251276     
 -0.618561999219982       -2.02845238011773      -0.820839760293348     
  0.163017910058881      -0.687231542104790       -1.47576344064937     
  0.571950560017662        2.26765663943067      -0.124505089815219     
 -0.658646199022931       -1.79064068830468       0.743882389909827     
 -0.564606872877777       -1.21677925631030      -0.682252333285056     
 -0.641734127730972      -0.352826875594609      -0.156150202032079     
 -0.326127499350475       0.796286166209349      -0.494509406266842     
   1.49201181907861       0.852608526473213        1.05690131965650     
 -0.191218690816862       0.846200184687775       0.238281748143822     
 -0.988011632282628       0.400652423320390       0.444677156776105     
 -0.152836415424586       0.269427800415039       -2.05206323136423     
 -0.476552745327650      -0.840738214909936       0.422242205489732     
   1.97869404550680      -0.227887936345433       -1.06579111717662     
   1.70337719913420        1.11518549474100       -1.39091903907958     
  -1.24246607314542       0.291921977669008        1.48341072923454     
  0.207917019494021      -0.249403019822404       0.485901945313821     
 -0.354550754881782      -0.482955338185309        2.05549878258941     
 -0.296065503137112      -0.114554078450653      -0.232188921968037     
 -0.257916220351620       -2.23826400977186      -0.849262341976233     
  0.597314826906187       0.780532985197568       0.300961777986153     
  0.349791946891055       0.459142948124734       0.336700443785784     
 -0.288766171400131        1.55948537318201       0.315046478057487     
  0.180607719895483       0.445941934916624       0.973927608433490     
  0.692149358154645      -4.385817158471996E-002  0.943454262575061     
  7.132320070937680E-002   1.23725908255480        1.00652542968024     
 -0.600448989708617       0.380327508714176      -0.850009525886600     
  0.505509692845087      -0.411850625557300       0.333074046161436     
  0.116836044006455      -0.170013137255539       0.246187654367147     
  0.425569584993382      -0.668903570138256       -1.30439024339657     
  4.455699103999793E-002  0.794897252910933      -6.151350284207297E-003
  0.132188804962581      -0.476643502429884       0.573054320167797     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.211534591362485       -6.54878653857655        18.5546539747102     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.49600799100367        3.36674601253751        14.0343221154058     
**************************************************
     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
--------------------------------------------------
  4.823991969077807E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01065157648727      -8.802776735317759E-002 -4.150682691233895E-002
  3.906883092630916E-002   8.03521632055124       5.535380293520094E-002
 -1.592553203395040E-002 -1.636012129335522E-002   7.83843389219769     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.65116155791774        1.65250185076111        4.83758991325620     
   1.59382601751581        1.97613655964089        4.83662577971793     
   5.50777668639833        5.62530828783271        4.88655811392606     
   5.66188932129614        1.47905221158422        1.10410533541920     
   1.37944587287912        5.90241138386207        5.00394721972465     
   1.58301654888075        1.25930532716678        1.01856000069400     
   5.67478258707247        5.45065904898362       0.931036412283977     
   1.52447333478573        5.46504430722262        1.02778283906157     
   7.38987393387291        3.52906154436506        6.88230635121991     
   3.62159859463424        3.68055820140408        6.96262189049887     
   7.44137373271496        7.67582045399856        6.99955926003297     
   3.52594875775276        7.48515111536737        6.88632464759034     
   7.48317077116866        3.54308749950211        2.77096318060092     
   3.57827402874307        3.62247452889807        2.98397405847276     
   7.54407579448226        7.56665122247198        3.03937011769560     
   3.56223705204632        7.53264896901627        2.99451874719978     
   6.79410641060162        3.63975333946091        4.66787170160317     
   7.61370789109341        1.40748856511618        6.25193239019407     
   5.59670611348502        3.22294922043313        7.14236398082397     
   3.76323505699395        3.51853215813197        5.02246886609221     
   3.26678148015557        1.88696427622756        6.87294270981544     
   1.13621358201093        4.03957776887423        6.62228512052778     
   7.32194730289629        6.92084687800328        4.85263611093914     
   7.37071151080582        5.48659086292955        7.00207403998495     
   5.38311502983156        7.90357064781241        6.61426192378811     
   3.13210179538015        7.70286482153324        4.76646331751205     
   3.97189602006859        5.58806180611301        6.89666158157686     
   1.60599517924130        7.83286714412440        7.14589194493323     
   7.69844932074886        2.85546083546128       0.809970782921583     
   7.67156245055562        1.48784734294418        3.22906329137977     
   5.58505103104659        3.12824002311537        2.53615407615337     
   3.21748197228470        3.83346981611581       0.910788033931376     
   3.12345068082152        1.66089332261825        2.77452740885367     
   1.34252551886364        3.66582469266095        2.95571010540470     
   7.45642234980951        7.75817741188131        1.15498979084224     
   7.27886847892728        5.38032221692362        2.49671821415270     
   5.56863435689168        7.82778236451077        3.09782252586475     
   3.68816268017507        7.67355646070835        1.10080244154413     
   3.91530133039485        5.48661229324103        3.05430721534187     
   1.53580428058356        7.27345268653664        2.75944281089208     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.628310025299     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.860505740915052      -0.533510832041801       0.543697634559669     
  0.439097461143752      -0.512965053667874       0.886500592088834     
 -0.949251898624066      -0.344689461642539       0.345386487679074     
  -1.10951780328640       -1.26425743463032       -1.41515217343677     
  8.305405565053459E-002 -0.250733315428930       8.162524132245484E-002
  0.355969325931343        1.52880939795340       0.100213758800139     
  -1.63801213001409       0.481157698746564      -0.222718443356101     
 -0.114290356849587      -0.140451131541198       9.440111891366907E-003
  0.353838988880725      -0.776244610368026       -1.10748299980059     
 -0.118681701989343       -1.22874141867577       -1.27811566325754     
 -8.871784500670664E-002 -0.817983627504139       -1.24981246276438     
  0.398873630907611        2.29212204680429       0.120710988219215     
 -0.468072171649295       -2.20109410891270       0.821970223114378     
 -0.333162392762464      -0.776739167984848      -0.521329455402761     
 -0.455633469001404      -0.366997134142212      -0.543049302106916     
  3.889299122983462E-002  0.713497079047678      -0.979878203401975     
   1.73135776159922        1.17238872794524       0.984950428946654     
  0.233413517203326        1.23780687855265       0.135554475846209     
 -0.427998929877790       0.526139276301049       0.398447919972978     
 -0.338154713526534       0.298307803726378       -1.55557947517790     
 -0.716936260150293       -1.09256254944666       0.414283567419521     
   2.07679562287424      -0.182944871719826       -1.06186579982159     
   2.32435414934069       0.888784651216101      -0.375167753365733     
 -0.844260508329267       0.804857779410907        1.23099887793901     
  0.332332134543411      -0.424799401906807       0.402896594293652     
 -0.140171721946558      -0.500018770258884        2.12644254336869     
 -0.484652991105009      -0.133693751826645      -0.350603859315729     
 -0.338232244366826       -2.43597763932423      -0.903855231445500     
  0.509491133770033        1.02189370848467       0.610981379559501     
  0.420665005641500       0.582890086154922       0.136722386917021     
 -0.108147328570822        1.39978973109473       0.203942832855989     
 -0.113017403895203       0.473584376893679        1.47029307977953     
  0.710322187724254      -7.159407858219461E-003  0.816028013845131     
 -1.666462337057624E-002   1.40603862041616       0.852750034993697     
 -0.284119768323422       2.082760946027654E-002 -0.617468136380125     
  0.799443689362733      -1.526002697478754E-002  5.978740951512681E-002
 -0.483454819397762      -0.165801678416849       0.322893628117251     
  0.256479978207347      -0.707531073011511      -0.801829915214106     
 -0.205222744410864       0.646908860013557      -0.286891951734714     
 -0.455915659260186      -0.582203968812183       0.242763630224849     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.82323718572878       -1.39931284419707        17.0620312319098     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.790847359509969        1.69542005817397        14.1748788998903     
**************************************************
     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
--------------------------------------------------
  4.823991969077807E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08023035824936      -0.308895147720921       2.994119024664699E-003
  3.939835921115739E-002   8.10362432916186       5.735119389580122E-002
 -1.601072315834369E-002 -1.644763718454646E-002   7.88036435930016     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.63075781102038        1.54660358249407        4.92136041551327     
   1.59054619446466        1.85076979553816        4.89203065113857     
   5.64005993712617        5.53414427604685        4.89442388268669     
   5.59862465244482        1.36013014311596        1.02527952154781     
   1.35523079189114        5.80347037919702        5.11883241625871     
   1.68022426900897        1.23270838481450        1.06319229512831     
   5.60143783013776        5.32031926507041       0.991593277603583     
   1.57186110460694        5.28389524173543        1.19825999704108     
   7.68911413631024        3.40566811260423        6.93294398420881     
   3.60815892576298        3.35549972502549        6.82217786713862     
   7.56232970491819        7.48567488449205        6.69063766658710     
   3.62305889712531        7.55224694212007        6.87633544966465     
   7.59843591112725        3.31671588137325        3.05512571219905     
   3.53962394040959        3.46016610609367        2.91978844364222     
   7.54813346613471        7.54632025811536        2.82371836066111     
   3.57605815864014        7.49381561954507        3.02662016721889     
   7.27935187027355        3.88980361111640        5.08370065557586     
   7.71664474110561        1.36021108967730        6.31335717680540     
   5.58444854367323        3.30293014930082        7.45918409965829     
   3.97128135253285        3.16321849766047        4.92085799364674     
   3.21475212152662        1.29653759103591        7.03846507588068     
   1.79198119022979        3.73225909369604        6.51051845129995     
   7.88388992891281        7.24694789342755        4.99617585806725     
   7.32024625757152        5.79135694426625        7.18670514457474     
   5.64015577524237        7.64798663772604        6.32420881870183     
   3.31278578372047        7.45044864710495        5.01014915590374     
   3.87337577634616        5.37990133876730        6.75953826133741     
   1.39955922598255        7.11050904879663        7.29131074526928     
  0.258249089268280        3.35787028675429       0.810050063246640     
   7.97454095874712        1.45542396360910        3.20725792583991     
   5.65084958171264        3.19391733770452        2.63190968580142     
   3.12356011235639        3.41868027323885        1.16679379781996     
   3.14124601187191        1.39843809157830        3.00418744490203     
   1.45998001873195        4.19722710247822        3.51234458590862     
   7.39485576984869      -0.153893935882391       0.811501095151178     
   7.39442970214852        5.34624382712529        2.80334835005129     
   5.34919272523984      -6.290249904104096E-002   3.16871543718063     
   4.03604437502532        7.54291883310603       0.838215317390219     
   3.94864859916751        5.54235323304919        2.91677445314538     
   1.60033249847732        7.27096563829793        2.54223715323387     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.240429142490     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.508631528347047      -0.595321805763324      -0.289990473334255     
  0.336888319595675      -0.421588638709404       0.453700668786278     
 -0.957463515698181       0.555703891618109       0.311926094800886     
 -0.252166327459563      -0.292235070950271      -0.272474231898465     
   1.20590316433070       0.167861656058557       0.222081759534596     
 -0.581298501595463      -7.756459973981149E-002 -0.795021845433901     
 -0.421935063358620       0.341327181134990      -0.248920638346610     
  0.106595398850480        1.12221650194752      -0.540434838433882     
  1.303183476274032E-003 -0.723595445106394      -6.192541346134485E-002
  9.712287486074192E-002   1.48395290084916        1.25890867024274     
  2.492189765747713E-002   1.29951877410471        3.52956723432538     
 -0.236168870742247       -1.71547963758112       1.256632810921940E-002
  0.377286122180885        1.80874121524940      -0.404624671045788     
  0.591277220833909      -0.110999378502342        1.93627414382960     
  0.417705553016306      -0.782662718857558       0.617064332156213     
 -0.675189026926695       0.276575782502832      -0.340268936083668     
 -0.170724956631914      -0.840471111553980       0.355231058848679     
 -7.151523017931545E-002  8.997882227640251E-002  0.295204612849227     
  1.365037946563988E-003 -0.463384269207634      -0.473832724537063     
 -2.264059825839295E-002  0.474770464051169      -0.365394407180844     
  0.361785677235579        1.55655806264472      -0.577226118953987     
  -1.29946929225809       3.249925118263278E-002 -0.355244094051349     
  8.827485304596140E-002 -0.365211141227184       -2.14585105075653     
  -1.04101528529208       -2.86939094289786      -7.963507241050632E-002
  0.267331290901271       0.412043397822775       0.330635189484315     
 -0.687228272595280       0.217770724349036      -0.533846787115288     
  0.445684629450582       7.265906808269253E-002  0.357734615690678     
   1.06888653505038        1.24705531358945      -0.532549863196550     
  -1.20616124043765       6.751593467287284E-002  0.593809944234851     
 -0.440824228311941       0.405174890457663       3.371055094139152E-003
  0.768142107836799      -0.464203401341516       4.289381491559659E-002
  0.373679811167644       9.342053266113368E-002  -1.57660529920442     
 -0.178378594993476       0.356818436108629      -0.414807973465249     
 -3.376031692123378E-002  -1.97183180080318       -1.09389255409908     
 -0.465645592034067       0.417392016427719      -0.161680884000379     
 -0.750306359458149      -0.313894222845236      -0.670886772254052     
   1.39262258805569      -0.555916105561281      -0.102386761324813     
  0.169624771582978      -0.192709031048810        1.02043763871084     
  0.248580170735483      -0.156300295763804       4.818374510501686E-002
  0.621511388112098       0.421525737335077       0.669747780264043     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -52.4442542110753       -51.6516774133864        2.15727814729899     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.4549006039481       -1.85574950404144       -9.72904492271799     
**************************************************
     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
--------------------------------------------------
  4.907179537957555E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08200818099926      -0.321011663827992       6.664569712707723E-003
  3.940904966602314E-002   8.10493270662530       5.521884570280453E-002
 -1.601718908835692E-002 -1.645427956227229E-002   7.88354684418335     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.62073356707388        1.53636688047559        4.92694437122014     
   1.59108238315654        1.83653860378665        4.91421207195576     
   5.64540931522816        5.53190391541899        4.89741932811175     
   5.58902306918641        1.35519160027614        1.00610406299747     
   1.35826335844031        5.79532955718491        5.12564442202257     
   1.68474619907627        1.23098429688471        1.05746157139577     
   5.57908257810653        5.31688359208755       0.995307858820239     
   1.57214417891065        5.26597117065413        1.20684217420325     
   7.71881605299025        3.36361370527323        6.96151055256766     
   3.60875373292338        3.36946037039478        6.82077080890573     
   7.57801200745493        7.47818407273807        6.69569349865184     
   3.60475325585869        7.55152847889676        6.89210629840907     
   7.63119586998398        3.33970496546188        3.07807648848825     
   3.55032382888118        3.46699700467905        2.93792612009032     
   7.55499023307392        7.52322361194485        2.79732134315900     
   3.57754845612383        7.47758987555508        3.02356039789982     
   7.30167084904092        3.92840416052442        5.03046082129045     
   7.76429020946958        1.36385312916456        6.34495809534742     
   5.57793175976295        3.27335759223255        7.44062360626207     
   3.99516786490073        3.14525451800025        4.94544486778186     
   3.18964053309073        1.28679521331606        7.03312437964659     
   1.80362295439596        3.63174168738448        6.51469083928910     
   7.92771217311327        7.29425162379041        4.96440277827834     
   7.34468331986728        5.75667830850685        7.18172066833232     
   5.67828539216147        7.61498011258394        6.30029339750017     
   3.37194520784852        7.45218648171030        4.95143835212863     
   3.88644566026515        5.40957616111926        6.74299453388237     
   1.36916234384769        7.02908802653879        7.34590283423255     
  0.290759205715502        3.44611014512574       0.852002669662372     
   7.97510838657257        1.42113757833728        3.18804712159595     
   5.66765329767118        3.14889189348684        2.64788633328144     
   3.09271822631647        3.34748608608068        1.14401918771977     
   3.13232101762642        1.36083292546467        2.96142133985221     
   1.47202307183442        4.14975214394861        3.51544800034378     
   7.37185056683081      -0.121190686694466       0.783679937934289     
   7.39139657065980        5.35349793326713        2.79307600154736     
   5.34466960105041      -5.938323266327601E-002   3.21113894088536     
   4.05283607812151        7.52828693936736       0.864949438691658     
   3.92652557482031        5.56916280377505        2.86989020596811     
   1.62169317625899        7.31885652884682        2.51185099634187     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.025848344310     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.860689887335227      -0.797041847252336      -0.398960236886750     
  0.250434790117687      -0.750642525701016      -0.156886823850006     
 -0.848631780986210       0.745148525418790       0.365991191936161     
 -0.367312835738668      -0.257872090737769       0.101006924987932     
  0.931166482650181       0.255873109523427       0.255205524368733     
 -0.685493516941946       6.708593235212074E-002 -0.609764141282519     
 -0.101120417091845       0.275616458566594      -0.492207421855530     
  0.462361185902218        1.57463276631925      -0.487465425116757     
 -0.225938570345216      -0.246437233718813      -0.524358492121243     
  0.270807775459800        1.09959670672815        1.46072326263428     
 -7.484852728503677E-002  0.783450751859132        3.01153231897948     
 -2.514692682066820E-002  -1.81443803928097      -0.201388364194658     
  0.124596437646947       0.952966193631561      -0.540824249554401     
  0.364050809414088      -0.491871915097466        1.06489874936553     
  0.427708532117306      -0.542903792750046       0.714962738245830     
 -0.566465920161127       0.912021987231601      -0.546801592951409     
 -2.227676076788009E-002  -1.12011160342451       0.886454914299056     
 -0.317423378765745       1.458272584917442E-002  0.309880661599152     
 -0.209128886195375      -0.271072660136271      -0.412026751011606     
 -0.271421779438167       0.731200202110494      -0.450578598657874     
  0.548050362448928        1.11039674602075      -0.664525448286399     
  -1.11843227892607       0.644127746494153      -0.430188877232286     
  0.304652356537221      -0.621158635939475       -1.26611297128776     
  -1.38737030390311       -2.53174316159877      -0.239020152739291     
  0.250358940449485       0.536339467843584       0.464108401027325     
  -1.00410467082072       5.233610992731166E-002  0.100892111286614     
  0.203550681460085      -8.880787716735139E-002  0.419556659473311     
   1.43526810052788        1.58850568509519      -0.987272856468470     
  -1.64002895479703      -0.555034434671677       0.519499951842921     
 -0.386555516961250       0.926236141769833       8.082580253733050E-002
  0.677779153074949      -0.112519008917312       3.629605049078797E-002
  0.831430000631342       0.498382852773678       -1.05363481173831     
  4.179852335223032E-002  0.512879214959935      -2.194406066630733E-002
  1.466080568194701E-002  -1.49559694041746      -0.795918066956730     
 -0.328578941573681       8.991314806542759E-002 -0.152463853986102     
 -0.649075039954105      -0.182346132232412      -0.709186751480792     
   1.35781823680355      -0.741895439249934      -0.420725504053753     
  0.150285520513201      -0.149064196067776       0.787726363693225     
  0.311745089667565      -0.531608265292277       0.208591216681125     
  0.419519368132797      -6.262234580826707E-002  0.784498171073388     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -46.1480467231093       -50.4554624890815       -8.88383889891266     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.3365304522375       -1.66500707522695       -11.0707588398749     
**************************************************
     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
--------------------------------------------------
  4.907179537957555E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08102371908404      -0.331272682319910       7.705684194628760E-003
  3.940998297296597E-002   8.10409625217900       5.273957311667996E-002
 -1.601948961580370E-002 -1.645664286843855E-002   7.88467914747322     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.61023721643689        1.52511829191193        4.92791719011411     
   1.59097247600851        1.82025683913724        4.93422383586008     
   5.64941776346957        5.53043424381087        4.89662488995934     
   5.57627515475436        1.34947160081648       0.984386713630095     
   1.36349940708746        5.78573135495650        5.12948999598571     
   1.68689890159111        1.22766526087479        1.04897555541890     
   5.55422425036422        5.31394985467126       0.996654050861512     
   1.57238696697071        5.25004467913179        1.21295093904212     
   7.74609042187340        3.32237954384252        6.98577120945386     
   3.60960914541454        3.38652664892274        6.82380891679781     
   7.59099912081549        7.47589289821193        6.71229614987797     
   3.58507611311372        7.54308216956561        6.90512685445466     
   7.66271667781927        3.36772324704338        3.09813929988293     
   3.56145757376617        3.47229330146262        2.95964227706848     
   7.56075873551675        7.49639300137240        2.77058873784382     
   3.57730114100071        7.46517785790510        3.01711617550277     
   7.32355794897189        3.95155544151026        4.98493446930879     
   7.79887378634939        1.36364946097406        6.37887152495163     
   5.56970670513171        3.23462772937575        7.41760299860429     
   4.01560640724549        3.14001388318513        4.95932720358039     
   3.17373220165703        1.28927128586767        7.01784704212146     
   1.79446449159462        3.53818941413237        6.51341327808826     
   7.96926895398592        7.32683679837955        4.90438390704585     
   7.34691005738619        5.68816223762062        7.16377095360598     
   5.71399615131915        7.59382808815404        6.27846106826820     
   3.41390994202254        7.45933835597833        4.89655554951766     
   3.90317684093045        5.44459773037695        6.73247523363422     
   1.35609922616279        6.96390168902271        7.38230597254785     
  0.295891353840913        3.52331175554385       0.900482323920148     
   7.96666943966208        1.39239563055107        3.16846625318038     
   5.68487408490387        3.10542416164501        2.65934193692551     
   3.07098450816181        3.28070210642198        1.10591363104446     
   3.11991578196310        1.33158755865921        2.92277472194780     
   1.48500663742709        4.08279174929622        3.50641273293212     
   7.33822559693579      -8.398292126699196E-002  0.749746882099434     
   7.37699018578235        5.36115780017741        2.76829452141970     
   5.35562108748608      -6.405149754568230E-002   3.24350153721818     
   4.07019071736802        7.51072673596662       0.897532594050192     
   3.90328409579005        5.58916785886216        2.82205349469325     
   1.65100386618431        7.36469768438483        2.49177321005867     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.722563581949     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.10540887878718      -0.907299851444450      -0.487960119661244     
  0.208467965815694       -1.12635192607915      -0.764095258602657     
 -0.729750088669016       0.903598856768622       0.450306790665688     
 -0.592815962334386      -9.565148702144201E-002  0.449113103530325     
  0.648983285326986       0.342000343217684       0.277237026866404     
 -0.732318891985614       0.261726146366963      -0.489560691037775     
  0.164633501367983       0.182574823127703      -0.729466636458423     
  0.938420561428408        2.03427410660432      -0.428578586231549     
 -0.421786942435727       0.186788330462244      -0.673965410773034     
  0.310303262298697       0.638599292636228        1.54391224907391     
 -0.129849385800111       1.963806500187630E-002   1.99212342807455     
  0.122890640805099       -1.66535552412694      -0.240208797752313     
 -0.194785223649312       0.119094340676003      -0.778626485009389     
  0.188205793789760      -0.797684375372749       0.272502876627276     
  0.441498323690567      -0.231513180817861       0.862274424269755     
 -0.337343619357416        1.53234434493950      -0.805739702210987     
  7.487104160817797E-002  -1.25504017598621       0.987525357082152     
 -0.512031233361895      -0.176787577437161       0.300150185227778     
 -0.330264162935441      -4.734199123417079E-002 -0.402130590712192     
 -0.476645146235596       0.960169275369841      -0.443843516837735     
  0.722321230665288       0.456758188592474      -0.676875995613558     
 -0.900698711007699        1.30331164517264      -0.323613629059017     
  0.321271538353724      -0.841255750394089       8.473777802362187E-002
  -1.43432320944944       -1.74801027858143      -0.423345612717090     
  0.318427223748061       0.547714582964433       0.590059788501631     
  -1.22566810140425      -0.139544285485325       0.617806213588359     
 -3.553588525072123E-002 -0.218417000198403       0.439231557721484     
   1.44108935701129        1.84583208303753       -1.28810298497254     
  -2.03227389381651       -1.23334928072164       0.446276438707887     
 -0.317830326819164        1.14046469487707       8.433606803650959E-002
  0.614898730151364       0.236968027791933       8.035540245728968E-002
   1.19165267503455       0.967359952717236      -0.567371520629469     
  0.346521174443179       0.597901755299489       0.306521047556147     
 -7.192961510177887E-003 -0.870711125813075      -0.439140772423514     
  2.077644747697912E-002 -0.458068021418885      -0.124383388244567     
 -0.494366197424021       5.884664090615851E-002 -0.680028173871975     
   1.16009769337606      -0.940108899366613      -0.708622873165202     
  0.100167508371336      -7.812462610402389E-002  0.489845339626804     
  0.330155408087342      -0.906500509522543       0.430145666509453     
  0.122924328853030      -0.597041712093236       0.798106191971060     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.9626494529011       -47.6985333202806       -18.1120340186181     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.7280520570845       -2.18603169686502       -10.8750498596134     
**************************************************
     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
--------------------------------------------------
  4.907179537957555E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07815257795731      -0.340078960234494       9.371670406145283E-003
  3.939981668961703E-002   8.10143769089990       5.135588105241995E-002
 -1.602083873760015E-002 -1.645802880620063E-002   7.88534317565138     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.60008926926213        1.51292263760022        4.92805790398315     
   1.59125571518331        1.80079722191869        4.95355381966589     
   5.65079743396053        5.52945327516974        4.89679217092000     
   5.56029566564444        1.34535391163776       0.964276294003950     
   1.36999221268725        5.77554153845493        5.13332895390842     
   1.68753685298719        1.22485706149607        1.03821301906081     
   5.52916189623085        5.30992037576725       0.998748145950244     
   1.57321544879588        5.23738487698953        1.21821018077933     
   7.77198334590446        3.28430171350173        7.00384137068382     
   3.60946640327848        3.40595777306195        6.83441940463347     
   7.60378343173155        7.47530609370442        6.74214673027546     
   3.56776394985818        7.52630530471775        6.91482720045992     
   7.69285120062988        3.40134200385261        3.11503544063678     
   3.57434137991500        3.47464124599034        2.98328081757267     
   7.56594076009044        7.46807060078558        2.75171292183411     
   3.57558474744096        7.45778628142576        3.00757798324264     
   7.34581744170264        3.95734398377008        4.95493033603385     
   7.81962275766486        1.35693536152983        6.42102344262283     
   5.55009487007823        3.19934217666774        7.39217303706281     
   4.03067516977879        3.15005750521584        4.96881676838503     
   3.16524158231247        1.29682434223210        6.99175279463359     
   1.76864640660847        3.45877189498862        6.50648284583126     
   8.00968934581541        7.34225947780934        4.84321177012515     
   7.33067450191598        5.59875721391119        7.14001420288398     
   5.75083780486113        7.58202696442322        6.26526419671013     
   3.43541920736998        7.46211274128170        4.85396169975220     
   3.91829180951654        5.47949428269614        6.72821783068392     
   1.36562423538521        6.91828164787133        7.40197198524393     
  0.269544571099429        3.58217331449256       0.956712283730731     
   7.95011713498293        1.38177381246320        3.15139933162828     
   5.70655774669162        3.06867182521931        2.66907667489195     
   3.06455960514386        3.22180676737112        1.06018401813631     
   3.10977619742943        1.30599053835252        2.88826701226301     
   1.50231962461545        4.00352785494772        3.49281222147943     
   7.29925326557848      -4.581121350098931E-002  0.715291149398569     
   7.35126531690652        5.37281865730225        2.73625013750442     
   5.38168110056399      -8.023554420249976E-002   3.26538848927521     
   4.08698983150041        7.48988166566168       0.932992362982031     
   3.88159437325865        5.59739394950421        2.78332679300813     
   1.68072873289245        7.39474005531602        2.48550171351523     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.385425902321     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.22307049375670      -0.913203861691834      -0.579935485425221     
  0.176630485761193       -1.48889245774480       -1.35329370568316     
 -0.619535025300707        1.02062419802172       0.525983387660542     
 -0.836382322536098       0.136218644855592       0.761960145461221     
  0.447717675400988       0.425011789537478       0.280511404127160     
 -0.747670163297657       0.407203341216335      -0.397980096472847     
  0.375268801183904       9.735165934474940E-002 -0.912228083003428     
   1.36313871821375        2.32964748070433      -0.406698234595906     
 -0.605208169841728       0.512887989158065      -0.582781448198278     
  0.189334582003990       0.123312026349366        1.44693006245011     
 -0.278631955877012      -0.611128062638438        1.07987166945176     
  0.218031779198296       -1.37477393712934      -0.199104297496965     
 -0.565901493257385      -0.669802706382845       -1.03557285257613     
  9.719079453813818E-002 -0.966222459133884      -0.257787299114366     
  0.379376450635676       0.134737867770314       0.990641273314897     
 -4.447763018084894E-002   1.90057142566448       -1.03377449676298     
  0.158436940337048       -1.27603864758296       0.648821744590839     
 -0.626702198599889      -0.351398087376719       0.211262238408838     
 -0.340879847909050       0.116027743388012      -0.404567320084398     
 -0.578058536685744        1.07622932499062      -0.372035317930183     
  0.846087691518314      -0.217106295015882      -0.588682031766351     
 -0.585406643139873        1.95109679575958      -2.928204561434822E-002
  0.320289496393826       -1.00694299205914        1.12217838411009     
  -1.15074281255935      -0.908247608173884      -0.493636272292140     
  0.299487655327729       0.481105295070784       0.684832622056877     
  -1.30254540892332      -0.270559776136050        1.07891905931129     
 -0.216405364893836      -0.334270040874710       0.439356743170003     
   1.17680232386156        1.94433147210131       -1.41306746610722     
  -2.24087248898812       -1.67315073710501       0.446193721545445     
 -0.205096892158471        1.11885305320414       0.110914242456279     
  0.485406413226158       0.543204003863332       0.149360468269475     
   1.34077577307807        1.41622320193099      -0.279845476662059     
  0.660161942353088       0.695889179674458       0.555961155620654     
 -5.824151652708267E-002 -0.189645633804113      -0.130623436171464     
  0.520006089849362       -1.07630479725344      -4.910016720548948E-002
 -0.277957422585442       0.184591631130359      -0.539239675444955     
  0.873253450903202       -1.07331824226222      -0.884139349401367     
  1.975435927743068E-002  2.145691228758607E-002  0.102576043202754     
  0.311761901821107       -1.20119505446974       0.638015342248618     
 -0.217946849010442       -1.03976888698023       0.678942833389273     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.8430532848984       -43.7223666058695       -24.0347990811595     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.9166942702087       -3.60042976819855       -9.48988320669524     
**************************************************
     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
--------------------------------------------------
  4.907179537957555E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07288830523515      -0.345823627413928       8.701184295276831E-003
  3.937679051208225E-002   8.09686143051253       5.170796448242196E-002
 -1.602086019921649E-002 -1.645805085347822E-002   7.88535373890609     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.59105454835995        1.50063893428253        4.92440371748582     
   1.59180336673927        1.77894843936549        4.97121407684494     
   5.65027726782963        5.53160635943629        4.89623652832400     
   5.54154362328043        1.34402527338091       0.944444005487748     
   1.37624860779553        5.76370668401913        5.13851091743664     
   1.68626116916010        1.22213285151261        1.02909023740668     
   5.50382801110108        5.30728867875573       0.999616995228371     
   1.57633709262911        5.22847374916450        1.22257445151765     
   7.79206988355320        3.25271844018000        7.01432544032953     
   3.60873732047788        3.42754952469144        6.85076488715115     
   7.61609774641942        7.47528256018474        6.77513319848483     
   3.54885193713279        7.50536263007268        6.92259144219392     
   7.71543725942834        3.43251012364255        3.12666820339073     
   3.58764495743526        3.47122698548387        3.00803109527187     
   7.57070949450334        7.44289584157671        2.73731210332818     
   3.57323338696811        7.45439435032916        2.99482000590134     
   7.36925427513123        3.94692510491916        4.93387477309347     
   7.82871612858140        1.33983989051978        6.46277065381961     
   5.52510225878836        3.16859534952126        7.36268765473743     
   4.03883396175952        3.17295608462546        4.97051510552109     
   3.16591003399339        1.30024137493669        6.95522955457371     
   1.72866202938639        3.40646073743805        6.49887507221806     
   8.04641222645416        7.34030511485269        4.79319289807670     
   7.30192720584763        5.50209537498307        7.10386777484507     
   5.78228994035942        7.58141654158607        6.26022410701625     
   3.43563778938045        7.46081635573006        4.83250814742929     
   3.92508859289866        5.50980539687914        6.72387787230485     
   1.39655987131712        6.89378741538513        7.40185944723572     
  0.210335367020615        3.61652115050008        1.02499598941449     
   7.92625262739473        1.38505110232714        3.13013750573356     
   5.72968201662180        3.04180212780455        2.67945959648872     
   3.07574910248887        3.18247743738447        1.01179894149250     
   3.10601812575689        1.28229968289886        2.86450452928102     
   1.52616332918709        3.92091745563193        3.47556451121397     
   7.26261660642131      -1.626039608351475E-002  0.687589334637927     
   7.31874114035931        5.39151713810122        2.70189370082718     
   5.41666495327302      -0.110059616833120        3.27502339479369     
   4.10162510928295        7.46514253716368       0.968105378168506     
   3.85938985125294        5.59114818199041        2.75419896027444     
   1.70913130853763        7.40507516169296        2.48900941713368     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.212718603732     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.21974419895683      -0.798928069145498      -0.669547055631915     
  0.139599746255189       -1.71183382641683       -1.83812623037874     
 -0.464770812594384        1.01176931051407       0.569196060659616     
 -0.991143278329196       0.406383823674812        1.03314404971258     
  0.352505998529694       0.412552484063917       0.224339325098032     
 -0.733537175681504       0.556643833674415      -0.312608165365606     
  0.559959505954504      -2.105378314506457E-002  -1.00798558547772     
   1.42585500191948        2.16421275828889      -0.418735586486201     
 -0.792622304177803       0.746760712784335      -0.377220787331237     
 -1.046631381301173E-002 -0.345468924158839        1.12793341412732     
 -0.509335326181519       -1.01042784641540       0.367423199116756     
  0.286143797946050       -1.06940229840830      -0.223505592528713     
 -0.938961369094277       -1.33066386735994       -1.45072084662255     
  7.443163693733108E-002 -0.971260475972571      -0.560215161096362     
  0.233916042595101       0.498973593667806        1.11550440522411     
  0.272805010947818        1.89167769084042       -1.01076607999324     
  0.130776910363912       -1.15837399623807       0.340183573384614     
 -0.633782869026282      -0.386843426471181       8.847150122061953E-002
 -0.254430323768281       0.213954753277114      -0.370617011675008     
 -0.594664957442543        1.06884236375365      -0.220323615766891     
  0.850096203076713      -0.706147747042837      -0.366915219702313     
 -0.188892080287223        2.43291430452760       0.328842056619169     
  0.298146400798034       -1.06242177444527        1.66722072524345     
 -0.674168425566645      -0.196415817777080      -0.389469092513976     
  0.234506184267419       0.348986441717738       0.758639554858355     
  -1.23575457707621      -0.330238070127250        1.26012505813861     
 -0.304911747043621      -0.444805267866895       0.465928118516332     
  0.771849961045430        1.89338445361267       -1.32755567818264     
  -1.96778470000493       -1.62366454114381       0.305359886285753     
 -4.583522191042599E-002  0.959220235784718       0.225307618029748     
  0.156049513323776       0.741560586448405       0.181158036992767     
   1.27066553075917        1.69429455420503      -8.752134442318973E-002
  0.898261440122806       0.824141814827952       0.650667981161556     
 -1.383913280746022E-004  0.406856095396961       8.164249458863258E-002
   1.01465899700385       -1.62357578061276       0.108434019456863     
 -2.317416742967447E-002  0.111725565461970      -0.310927520859002     
  0.559865764379660       -1.11344188182624      -0.908695891685511     
 -8.458586532664372E-002  0.148889025391077      -0.293324892288268     
  0.271601161280583       -1.30778587195297       0.795990144862409     
 -0.592865107331043       -1.31631247651355       0.439059190812060     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.1676332560724       -42.2835674794109       -26.5433284543459     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   27.9587552010735       -5.11364255569237       -7.96079714896221     
**************************************************
     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
--------------------------------------------------
  4.907179537957555E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73897876476614      -0.180969420931236       3.077611039154948E-002
  3.924826819016982E-002   8.11155410176278       0.150724065938278     
 -1.612111934705572E-002 -1.656104595698724E-002   7.93470058040190     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.52592843790806        1.37246466054603        4.69805778992015     
   1.91190281027417        1.24913994960035        4.55044682923637     
   5.67039901441011        5.47156626599815        5.03830288234365     
   5.64127255397702        1.27939644778409        1.04975730630600     
   1.90504604139361        5.12558016027347        4.53927013204195     
   1.69059113716594        1.19622990723465       0.723544776630289     
   5.65990459674290        5.52255371526385       0.888150590822789     
   1.61293966977225        5.08535271313240       0.699594361112244     
   7.58004121579369        2.95683406133386        6.66569889361962     
   3.64779456036249        3.30737376289382        6.62432793797204     
   7.61768893560770        7.33696501156475        6.86992459269925     
   3.69244485610063        7.35346170853810        6.87952359780409     
   7.36442011221736        3.39121181636446        2.84500752430318     
   3.65973493239983        3.35560174685419        2.66206587184693     
   7.57491113184892        7.31454172843753        3.08844731861933     
   3.65609559745963        7.38028623834868        2.69151662086002     
   7.01945378692048        3.36522816450290        4.83986367390819     
  0.296567035970772        1.36574474539289        6.42102784452349     
   5.41676277234225        2.53725195022659        6.91390602257544     
   3.86783273673662        3.31518224018836        4.68052778190909     
   3.30212710481353        1.16116510887657        6.27867366887185     
   1.83887555054028        3.98002260292266        6.52045540810066     
  9.235375168924488E-002   6.92907555250313        4.71930772248073     
   7.10138074609149        5.57529788034368        7.03462469718221     
   5.66628538245193        7.65067896657705        6.41970388948143     
   3.40948144226155        7.21970284496163        4.78015774371598     
   4.24955344985831        5.32293763745899        6.96882531092520     
   1.76312437306247        6.96859487809006        7.04698304216972     
  9.489617639115563E-002   3.20395564454656       0.579023841892999     
   7.24321890968800        1.34559600604457        3.15365530021256     
   5.60118133206561        3.40423131054125        2.21541940711198     
   3.16484851355590        3.05239213199125       0.831804801973661     
   3.89952968215636        1.34361745099686        3.03892443782239     
   1.55518927630331        3.38407657214504        3.14934522378192     
   7.12234032582149        7.48997645446430       0.799688742662630     
   7.73962731896761        5.32487116484977        2.61299261374926     
   5.60519680796351        7.24155383633845        3.24548092705057     
   3.87976374153952        7.83063183844764       0.873751161529126     
   3.46010755861072        5.25804552186966        2.28095321371970     
   1.78251810277030        7.52710174798535        2.49587765785188     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.719572216214     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.180478143073042      -0.579474673803445        1.74554209902067     
 -0.621434916196483      -0.605244856538121      -0.238460785015532     
  0.207827711802083       0.537354850626745      -7.372513728331265E-003
 -4.676342541037824E-002  0.355764302660844       -1.09002597607166     
 -0.640144271946521        2.43822808455069       0.421162135844363     
  0.138558599730420      -2.158360695491068E-002 -0.968062702298274     
 -1.709908132781106E-003 -1.624193147754232E-002  0.677603411442856     
  0.378218421478078       0.797684221695605      -3.321019443806761E-003
  -1.14241631347854        2.01958034301692       4.721893463347367E-002
  0.755548597716118      -0.962113493574665        1.25231299964091     
 -0.365852839273298      -0.291657166760996       -1.02562907461441     
 -0.126156330545378       0.405364018744024       -1.93298531946948     
   1.22747613514712      -0.647788006068423       4.744119005823774E-002
  5.962624702253206E-002 -0.520163915688758       4.675638586195432E-002
 -0.517189506557734      -0.205440828959999       -2.35153426861721     
  0.517313342577615      -0.552461563116580        2.50556370992276     
  0.410978498863297       0.897520952046284       0.322154700593162     
  0.388424246733446       -2.02996427246729       6.635961343890637E-002
  0.541052490524883       0.952065497904726       0.468007300574601     
 -0.117216513436160        1.41251733277376      -0.153281351583447     
 -0.299239705546583       0.266743825190510        1.35310333720929     
 -0.575394294718944      -0.986200137504158      -0.430536033465230     
  0.503016168514492       0.505114091629835        1.77089721740300     
  0.493894556458449       -1.74656610174603      -0.197560780985246     
 -0.315847792721113      -5.831969686334697E-002  0.157726909162126     
 -0.170687548081856      -0.943338166416174      -0.514510610590690     
 -0.837707343406336       7.425530928734109E-002 -0.142978638944639     
  0.221276491568768       0.554848325924622       0.698114406265003     
 -9.725333385930938E-002 -0.624822408050772       0.687854447757218     
   1.02364006705409      -0.307775451710042       -1.49627511275677     
  0.238540343307142       0.595575947297778       0.415234173493251     
  0.104727432877784      -0.452685336579535      -0.939561876379199     
 -0.958911035743396       6.861602425716527E-002  -1.50857807409291     
 -6.981547429866142E-002  -1.06504819919482      -0.529649466650274     
  0.653180900626270        1.18870440100894        1.55126657472230     
 -0.685691922217172       -1.42934600890150      -0.547266541731423     
  9.420672568065057E-002 -0.425000230133238      -0.826057085991644     
  0.403154274502400      -0.253018658821783      -0.573309331560846     
  0.371611916190800       0.726006539595278       0.906810729181241     
 -0.981343198863600       0.938596487170756       0.334011243240324     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   29.1063352822385       -5.98576782835075        36.5992250921449     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.3297588912865        8.46568056082094       -5.83438063228650     
**************************************************
     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
--------------------------------------------------
  4.983183923858369E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74230984809556      -0.195156774211306       2.513200806412218E-002
  3.922962368030686E-002   8.10647866861117       0.147704622934199     
 -1.611245811225481E-002 -1.655214836715249E-002   7.93043758207563     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.51771836606164        1.36509097097129        4.69161344001275     
   1.92540876619812        1.26193725519462        4.50575303341699     
   5.66343954361248        5.44494082907095        5.01476842225083     
   5.63385419960579        1.27368054895294        1.03292374117522     
   1.90539144084827        5.11325866192248        4.54971500946753     
   1.70032484621518        1.17772363965109       0.731822568976586     
   5.67356861591213        5.52636884697656       0.889323364001491     
   1.62216907606025        5.05570661751444       0.708054563994554     
   7.58530093671546        2.94902447586482        6.64649800859725     
   3.63908099393550        3.30352209909293        6.59548379574767     
   7.60484590140594        7.29512674751949        6.85859182542891     
   3.68324538442412        7.35307612081240        6.86150669505478     
   7.35598851593066        3.36377979699098        2.83149356798371     
   3.66020335859846        3.34753415358272        2.67679850949960     
   7.57972751733682        7.29523070148670        3.07465505419556     
   3.67555616261627        7.35651214194612        2.68114934571292     
   7.04076352099934        3.39106685503602        4.86053770490224     
  0.323246051354193        1.38342999859860        6.38786606521177     
   5.33917328991050        2.50197715665711        6.91831288557262     
   3.88237857867518        3.32710586231096        4.65521759318643     
   3.30770513975443        1.19712260646858        6.25778799889886     
   1.87339686833734        3.93034541012183        6.53951217048967     
  0.133148746643243        6.93604953165547        4.76738809378706     
   7.10456179372806        5.57660987058324        7.05898564482780     
   5.65799148102320        7.65183725549890        6.40827396208320     
   3.38582044986748        7.19060642876321        4.73298445364893     
   4.28017964350572        5.37931714558550        6.93399810832218     
   1.83226503348096        6.90533509551406        7.03804806031942     
  0.103560320713569        3.11776881095317       0.555002621316380     
   7.24525051834433        1.31829662587968        3.19193869406045     
   5.56754981135097        3.40264471065885        2.19371359472541     
   3.11842226974868        2.99119613611067       0.837175207482939     
   3.89036674998000        1.35252026538313        3.00987131177734     
   1.52136010626171        3.36863190035401        3.10128995309168     
   7.12295305465717        7.50146392254161       0.827123378181187     
   7.76187090770589        5.30607524361715        2.64653784982968     
   5.65435063510153        7.20480296830235        3.28305608844030     
   3.88246010695881        7.83747648930142       0.906151457803485     
   3.46436846481225        5.21546038519507        2.30389147302891     
   1.76897876837749        7.51822618748119        2.43756550269027     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.540042225635     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.113886345291849      -0.643093958069095        1.79980382686470     
 -0.896293991046294      -0.816766543855138       6.461552849995990E-002
  0.401996352115925       0.738860677851546       2.733745616726500E-002
 -4.080314062276115E-003  0.478164205153870       -1.07371796815293     
 -0.816239872843751        2.43719803750427       0.297017696648077     
 -5.833718856137408E-002  2.390442839758575E-003  -1.23215777049219     
 -0.228122570855759      -2.087903216029393E-002  0.722698306665818     
  0.368755618407324       0.666725022801743       0.152854873888470     
 -0.866108896854695        1.40225856172838       0.259123921969779     
  0.969912796897361       -1.26471824490504        1.57301766062899     
  0.188342883877133       0.653568213658764       -1.03880664411720     
  0.212217495583750       0.426107774384290       -1.79087313576131     
   1.08970093170539      -0.588990053931361       8.709382726183948E-002
 -6.348864834807466E-002 -0.763279920144725      -0.571034343717677     
 -0.185909977510590      -0.330710566166573       -1.54537878502218     
 -2.385439628889618E-002 -0.539297249317567        2.84845435445698     
  0.236179456868174       0.733230121601024       0.149702844690743     
  0.127701009114286       -2.09159892879763       3.619014622303633E-002
   1.05253984221829        1.21607217800099       0.346249082133971     
 -0.165738123913430        1.42056482474181      -5.471316011147315E-002
 -0.534506391043798      -0.241388421900261        1.11154038048781     
 -0.950699536582951      -0.464451473545763      -0.716679598118598     
  0.308539306403445       0.593235222744726       0.988977090225359     
  0.509111580262917       -2.27347218209315      -0.186664950290750     
 -0.608433882692261      -4.953656370833612E-002  0.158407282206695     
 -4.299116285955252E-002 -0.763267084911803      -0.590695497911229     
 -0.974937655879458      -0.409113628553232       8.363355964185609E-002
 -5.902963144768497E-002  0.573879834354107       0.711979425506672     
 -0.306732540826041      -0.126426124841014       0.787080878600518     
   1.00943670736629      -0.169356652301453       -1.59862592634329     
  0.721297230599540       0.578358962611008       0.477797165546455     
  0.487044458730677       0.146046702705376      -0.669177850817317     
 -0.754286043116879       7.305987512913388E-003  -1.19659578461132     
  0.262872509951419      -0.867410611250134      -0.177062113194929     
  0.642180444242514       0.909474415687506        1.18557940325066     
 -0.795344144106455       -1.46096545585198      -0.758169972262518     
 -0.346096276531038      -0.321796442113810      -0.948565440735442     
  0.575138937171031      -0.411194190241168       -1.15327821315854     
  0.337702578699379       0.928231656138222       0.719340481689428     
 -0.700727949507094       0.680455919700124       0.707897441970463     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   37.7508761149360       -1.98233460793425        38.3541507354291     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.2512733021853        6.54186936972672       -7.10747245200958     
**************************************************
     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
--------------------------------------------------
  4.983183923858369E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74838998962516      -0.208766220992959       2.097439853096618E-002
  3.921146892127025E-002   8.10043944424303       0.142118175457415     
 -1.610800413557573E-002 -1.654757284662502E-002   7.92824536635021     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.50986652352296        1.35529193298200        4.68995723128772     
   1.93809814294112        1.27373324426182        4.46191485256193     
   5.65852115788037        5.41913693245749        4.99225152060999     
   5.62772780861206        1.26970858833247        1.01598026668556     
   1.90633838250030        5.10462397129813        4.55957148201113     
   1.71056945811289        1.15984415821325       0.737806781779922     
   5.68870427938736        5.53092251816266       0.892541027864298     
   1.63204645368164        5.02717377770589       0.714964662426379     
   7.58727607765709        2.94899683202671        6.63369849716834     
   3.63533582880867        3.29340097708286        6.57574688534581     
   7.59285932896638        7.25651604442045        6.84275860454113     
   3.67874020387657        7.35428954936007        6.83703301811606     
   7.35288020410483        3.33554215915057        2.81874865383154     
   3.66217809981798        3.33654588509509        2.68822127922987     
   7.58819065652312        7.27252118831296        3.05287138620758     
   3.69880433448965        7.33181091757348        2.67893928191692     
   7.06892273218783        3.42266944121190        4.88356007091195     
  0.353156337614860        1.36903496850695        6.35684514709197     
   5.28268915964544        2.48612296898431        6.92776363796180     
   3.89440375685944        3.36119148245444        4.62234419627778     
   3.31081388695353        1.22474789218321        6.25476793747557     
   1.89259061677834        3.87646642554782        6.55157033139950     
  0.175967850088384        6.95042728812385        4.83722730998452     
   7.11689950562969        5.54593103861604        7.08011767335528     
   5.64848993947906        7.64695270767614        6.40260320785542     
   3.36388737969067        7.14970879855342        4.67664202183090     
   4.29886222646207        5.43415279859540        6.90292140661636     
   1.89481807909322        6.85051132055172        7.04123327165218     
  0.105314024739078        3.02872396605904       0.545140630054054     
   7.26241433422495        1.28152896941455        3.20899205165332     
   5.53867120168292        3.40604713322200        2.17538334443055     
   3.08233852469078        2.93543417326630       0.834706850567826     
   3.87622537158629        1.36718578001114        2.96581182697888     
   1.49814488755666        3.34056939661488        3.04487842384305     
   7.14014134187288        7.53174623315943       0.869270142370240     
  2.808538661774869E-002   5.48147570635263        2.65105038459486     
   5.69956710114575        7.15860948336086        3.30197638367626     
   3.89443743924349        7.83568329388594       0.921627882684136     
   3.47565762041611        5.18677058293019        2.34107167825800     
   1.75061926024835        7.52114914251032        2.39195858708978     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.474837099093     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.273122568488697E-002 -0.635454205543675        1.69192084356158     
  -1.23290158459024      -0.991376098211026       0.430734856939746     
  0.543002893247155       0.822371283040033       0.127589070607974     
  7.832037686937018E-002  0.610967631551059       -1.06229146330987     
 -0.999547341016193        2.34317980432440       0.214011771057220     
 -0.335265137789144      -3.024494419516232E-002  -1.54942962591161     
 -0.429881193012812       1.832279273184880E-002  0.649082940494037     
  0.377459029721976       0.498054647337501       0.218112526561012     
 -0.438526303611677       0.458862192506526       0.609505805456085     
  0.991432206426058       -1.38615322908519        1.71778100498185     
  0.590597009175241        1.22916395411114      -0.978956160307531     
  0.538423252482646       0.392882409410422       -1.49998747691660     
  0.967183351163723      -0.610969900186813       8.001991077063589E-002
 -0.215909849154585      -0.821974433074413       -1.20701536096010     
  0.176258915235556      -0.327668458476782      -0.848816996586784     
 -0.524435204515977      -0.501739385666133        2.75782929089389     
  7.221240328139091E-002  0.467691486146363      -0.192169415044565     
 -0.266748558483589       -1.53935457798077       3.514665121362141E-002
   1.64942469498346        1.29796511782636       0.157270682106108     
 -0.116587411538788        1.17605492906889       0.261811360870664     
 -0.715208053322671      -0.620003038791354       0.638616731782419     
  -1.34130422797013       6.130076169857261E-003 -0.895074871519353     
  7.692337390919213E-002  0.568063535605396       0.240007880389228     
  0.484313093679138       -2.37092873310214      -4.861482828115262E-002
 -0.652986972577675       6.306049522409257E-002  0.102849573613048     
  0.135304956560030      -0.480046147627781      -0.461987596097147     
  -1.00046432260388      -0.833713900901702       0.288665012352424     
 -0.407185966331087       0.520368560788297       0.720408708625871     
 -0.510187330021143       0.394131997382268       0.697140688376641     
  0.744093346094858       5.097515884823201E-002  -1.40665707847300     
   1.11283525465525       0.513509734223148       0.549983616907228     
  0.925157188236623       0.850490575804419      -0.405014002069508     
 -0.439490532337151      -0.179676741877610      -0.663249865317216     
  0.542927352726275      -0.609603190115582       0.191128924803890     
  0.571544773498976       0.385851953546833       0.481529283668331     
 -0.810183323176072       -1.29966883621888      -0.841614127188792     
 -0.720514780158129      -0.151490083241521      -0.972477889370913     
  0.661341992037731      -0.632651206968200       -1.39865266031052     
  0.207143078723539        1.06312319833465       0.449339020079351     
 -0.379237254132732       0.290056724591014        1.12069285158276     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   45.5239513505862       0.934377771433318        33.9704642858451     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.0636173683963        2.28633775865499       -7.63494651816475     
**************************************************
     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
--------------------------------------------------
  4.983183923858369E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82428516490397      -0.157956942717934       0.248309688916693     
  3.992649147069811E-002   8.14126295969599      -0.113113126023403     
 -1.637111854422283E-002 -1.681786734174626E-002   8.05774841183236     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.45963134875234        1.03858030445469        4.92586989987424     
   1.63555707028299        1.53584992943399        4.42428883327893     
   5.60453562522421        5.31492957993425        4.54148141976711     
   5.25058964699119        1.26651505805497       0.530485056356566     
   1.69262336777288        5.30998269975137        4.46978182719869     
   1.39940255117322        1.13388685361462       0.349579629146886     
   5.37730520845492        5.13968178086328       0.652746611005034     
   1.67986151151754        5.50690069891654       0.672935013949538     
   7.30817374008482        3.13769732587462        6.77688693147235     
   3.49516156718611        3.27857237743856        6.50359426586042     
   7.34498927865732        7.11116699048157        6.90184249249736     
   3.45200076547884        7.27419110753327        6.50541139554348     
   7.49875208646066        3.22777453116281        2.70867313062634     
   3.46796149322547        3.18441934921439        2.60757168454684     
   7.30511220484953        7.34988342442638        2.76860637710870     
   3.49710013041957        7.43449048473104        2.74462109091872     
   7.03045579457787        3.50062305741406        4.71101441217966     
   7.52946976286451        1.19920642509943        6.36726256922840     
   5.35276187293368        3.11436263668689        6.88776542904554     
   3.75015413085775        2.67441049710172        4.41185868619427     
   3.39699273292430        1.23353887269564        7.00416979625645     
   1.61824941284891        3.35663715569697        6.05226084301382     
   7.66758866285437        6.56414442299816        5.14669934499432     
   7.22770392659185        5.15774330177580        7.34381995866403     
   5.42368542447943        7.22297120870998        6.04092997228877     
   3.34294336723503        7.82939961624385        4.61888173225588     
   3.23765867183507        5.31384299536216        6.36106509234982     
   1.40592682674202        7.36218809947179        6.88783267799175     
   7.71197648998006        2.94294646419280       0.757605708239550     
   7.63404315522986        1.15771647091529        3.10669752052419     
   5.32222816566886        3.02608944520688        2.14898128939051     
   3.19723954552605        3.70860089109805       0.509512312593237     
   2.99897169248595        1.44471759063709        2.05637562373856     
   1.63732373407965        3.69512849987683        2.85207697140798     
   7.11904791887060        7.85083190993330       0.717575792572500     
   6.94858659076278        5.44453247846479        2.23940450637578     
   5.45382197241271        7.61173613098528        2.99011509301433     
   3.73225067999840        7.16031746787988       0.532960422726637     
   3.63176992407313        4.95736774353443        3.15240491522250     
   1.62567902080928        7.05733413101649        2.44944118475881     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.615741509668     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.932890556862127        1.23554106016516      -0.856303278841588     
  -1.15478336918875      -0.759488168286703       0.525589123705484     
 -7.093024544666980E-002 -0.255026272350169       0.356693190968586     
 -0.192214449223456      -0.118129343534202        1.25270997972306     
 -0.844612318590407       0.644331132457116        1.53222970205568     
 -0.318721709177205        1.14543480213424       0.497337769265032     
 -0.554714562239633      -0.211658318314309      -0.181893986970776     
 -0.781809246950769      -0.892776362031692       -1.13930443087764     
   1.34198693537398       0.689756476237730      -0.103002739620223     
  -1.38802590059332       0.164770591463776       0.847275945323019     
  0.365907677629147      -3.792765299705213E-002  -1.20322571943544     
 -0.299818086455055       0.398986623724100       0.997214417104496     
  -1.07489846331586      -0.682525437106836      -0.295259038926439     
  0.494216516186176       0.536836729599484       -1.57757338220613     
   1.28129756765491       0.201238246314842       -1.02794443826319     
  0.408896253551592       0.264903941481521       -1.58433320930050     
  0.553100148322962       2.692782212296743E-002 -0.519052540734834     
 -0.663034335895594       1.050935241895688E-002  0.560359435473813     
  0.208258162017396       9.722992199852129E-003  0.238528345670405     
  0.127042892404229       0.121942337714275       0.877747728199628     
  0.379784318446888      -8.247022487134117E-002 -0.697068100027261     
 -0.468676849352737      -0.443572323634601       4.007206056557995E-002
 -0.178678517891949       0.431587397542390       -1.16967710727672     
  0.258444612850510      -5.720008346989969E-002 -0.296499547655462     
  0.164304208947896      -9.939876778807222E-002   1.98316983583660     
 -0.822458050403130      -0.389161690584911      -0.353989806235129     
   1.31822224464444       0.205796963762189      -0.363849001794714     
  0.455061063145573      -0.470000730468832       0.547306996888301     
 -3.938521050438703E-002 -0.242754641524406      -0.166220330622728     
  4.924354837363678E-002 -0.619811578980413       0.493520780363375     
 -1.294638003868679E-003  3.517790028594273E-003  5.640970785429510E-002
  0.262739974859704       0.177142623228013       0.535250180781945     
  0.686870245751460      -0.736772042591157       0.750202100206878     
  -1.29589385573146       -1.00030902918516      -0.477524204344481     
 -0.143425155302311      -0.485270779756697       -1.66084738815866     
  0.968845849736201      -3.172591525301350E-002   1.64890701376407     
 -0.750740235509643      -0.176022755685517       0.173895536383716     
  0.157786278187211      -0.621564717338155       0.301811666811362     
   1.59894438979207        2.03999581891062      -0.647338828480612     
 -0.952734276693838       0.118706817328929       0.101181105896615     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.90140442057831       -23.7599902808896       -27.7121425256918     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.5090148187576        4.47495214110052       -11.4937680662459     
**************************************************
     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
--------------------------------------------------
  4.983183923858369E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83735070055256      -0.127684495079699       0.248905715155123     
  3.984903971898551E-002   8.12842253684321      -0.105772099655078     
 -1.637535245616024E-002 -1.682221679220267E-002   8.05983231325096     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.47796881618675        1.05808194529487        4.90984420641180     
   1.62216678556269        1.54115908062615        4.42929471502072     
   5.59347339207217        5.33147466690245        4.54801511723945     
   5.24957508863805        1.29497941847832       0.531520182046392     
   1.69672257322491        5.30546675581110        4.48281417899429     
   1.37744999633365        1.14159276645058       0.333489120592139     
   5.39273364838506        5.17575012795125       0.663339309490256     
   1.67681350299377        5.49424440216967       0.676294402058520     
   7.32310701638477        3.16050551354431        6.80092386996394     
   3.53712611475382        3.27444059536846        6.52829837841447     
   7.35516185997939        7.13313580662899        6.91652100630566     
   3.43658452432777        7.27168121253310        6.50772521731149     
   7.51545544002802        3.25868598191222        2.73382744663780     
   3.48090489952548        3.18850982672358        2.57567307292089     
   7.31305021028022        7.37629414478569        2.73961723815047     
   3.48980435523590        7.45794585555443        2.76093852682615     
   7.04679381249271        3.53920406085769        4.73467118138330     
   7.51195951395007        1.21667729795368        6.41764206735800     
   5.36236866607441        3.12304470382187        6.81111032840568     
   3.75388715031545        2.62799845637580        4.40254550872106     
   3.43505358932766        1.22792595675822        6.99799391863018     
   1.60224138933980        3.39001868326802        6.04386909952105     
   7.66637183965259        6.59752003115121        5.18628137181286     
   7.24958228506571        5.15222005993591        7.34278452240794     
   5.47480241557885        7.16523415350280        6.03494146556119     
   3.32465190570095        7.76887919905949        4.66546233031875     
   3.26080925475062        5.32660565137901        6.38304737497621     
   1.36116395004174        7.32340520501610        6.92933330232644     
   7.74728250712653        2.92744567432037       0.726600985844997     
   7.67504441857381        1.17744387606604        3.09760159911872     
   5.29436219493412        3.08184108078928        2.08744580090794     
   3.24817711181482        3.75551202691264       0.538204873009934     
   3.02195878214822        1.47651896908169        2.02419558097880     
   1.63314155657581        3.62602753619316        2.90049320868185     
   7.12324016985849        7.89118825546262       0.713374437299407     
   6.98006860704089        5.48579194087978        2.30616846027326     
   5.45455743787881        7.61562430495179        2.98827856493147     
   3.65702245448847        7.16333251038431       0.561604922528153     
   3.66132415239301        4.96234540511380        3.15098383521864     
   1.59150447659851        7.03342177497015        2.43802123018864     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.732813824019     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.818620026183291       0.895412390866253      -0.444450474998220     
 -0.926769634803098      -0.573283571554589       0.595071297531534     
  8.793241469019089E-002 -0.296176995031011       0.394621219457114     
 -0.174097207787469      -0.202152013596650        1.07788340303286     
 -0.849444909148461       0.621514328362573        1.38166230323110     
 -3.203500903717967E-002  0.949847454823760       0.624556728919746     
 -0.528672613651288      -8.031421598477818E-002 -9.619277179209412E-002
 -0.698480401070141      -0.739882089238714       -1.15891157737657     
   1.30407528607313       0.776469280641747      -0.339511894385202     
  -2.16545153584067       0.347569216485785       0.339960452731347     
  1.107445659123580E-002 -0.254079959974626       -1.42956314464436     
  2.375524627649033E-002  0.275516589082367        1.42158023313228     
 -0.992975436468653      -0.640202084422079      -0.399872317583920     
  0.121715188215978       0.827193233065117      -0.955875197422055     
   1.35381939618320       0.129723674078102      -0.766334008808847     
  6.004228782872650E-002  1.778765192404619E-002  -1.75194447603686     
  0.579690711506961      -0.243273539302037      -0.523709912928113     
 -0.508148270616119      -6.236032738284700E-002  0.348780367633815     
  0.613406528589733       3.095388904893303E-003  0.662323588252529     
  0.156456302875735       0.233826669883363       0.468594123140899     
  0.151335814539897      -5.752960154412890E-002 -0.635934772491208     
 -0.187832938454773      -0.725333358614904       0.227128357010866     
  0.301273238461499       0.288135735843817       -1.47687755858674     
  0.131750801259868       0.160440774761432      -9.176880925303221E-003
 -0.282874684569401       0.586741602086179        2.18300964569818     
 -0.729192002785555      -0.156667713383666      -0.824962202367040     
   1.17969196723350       6.855266697122804E-002 -0.412801284069550     
  0.692822890433941      -0.326094787802730       0.489898706496229     
 -0.275224005665167       4.414437317491105E-002 -3.665884800824353E-002
 -0.217373274156468      -0.600697558070757       0.498428394963412     
  0.602116964949262      -0.143692804438854       0.246734007396395     
  0.126799468524325       3.316895329241007E-003  0.480767619413277     
  0.598864464603538       -1.10962724124288       0.628872702709510     
 -0.885475633816781      -0.604357908675162      -0.488048736635332     
 -0.313510113140953      -0.647422319391228       -1.38917407133219     
  0.647532800816570      -0.293596051058867        1.04160045689551     
 -0.709862388115473      -3.917362802284564E-003  0.140311735571668     
  0.513491761731627      -0.629159841639406       0.126596554233383     
   1.08839024610249        1.82384129274466      -0.587854585976158     
 -0.668439780389739       0.343394369705223       0.333751391613450     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.68577409297511       -22.0525042382701       -24.1707577043921     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.36344630387131        7.26875608499354       -11.6260849753034     
**************************************************
     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
--------------------------------------------------
  4.983183923858369E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85072913668286      -9.915589255511666E-002  0.248446278603628     
  3.976627618022497E-002   8.11412249204611      -9.932420844529871E-002
 -1.638133571482639E-002 -1.682836332702875E-002   8.06277723071706     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.49773228754762        1.07875303782442        4.89390641697724     
   1.60786112377482        1.54555872215837        4.43526776837738     
   5.58179257346385        5.34535336402021        4.55435547746316     
   5.24835592339559        1.31994376013063       0.533618448075214     
   1.69899816836424        5.30146638880711        4.49679639580483     
   1.35581991253103        1.14921032389586       0.317913406463288     
   5.40822439164397        5.20913243083630       0.673548871844782     
   1.67339025339468        5.47817191221664       0.676565764674315     
   7.34656702864274        3.18398825684546        6.82158772932475     
   3.57175922481137        3.27234398328085        6.55348750948981     
   7.36621333595785        7.15059570677913        6.92310810467605     
   3.42338842513851        7.26996200803193        6.51348970250088     
   7.52914255570835        3.28665424578964        2.75774479792024     
   3.49799355011242        3.19068791414983        2.54015201736828     
   7.32659058779970        7.39931742109873        2.70573983122746     
   3.48439776945458        7.48061890540611        2.77028818626518     
   7.07383608682529        3.57218447256063        4.74903539648073     
   7.48978696882827        1.23502718275370        6.46842548891730     
   5.38090298411895        3.13180307301991        6.74680500374119     
   3.76389295265089        2.58252910365086        4.39932336304279     
   3.47185911581495        1.22170824513066        6.98092360684734     
   1.58154887352829        3.40770351723329        6.03662759814076     
   7.66750870208270        6.63251215052849        5.20016693311930     
   7.27468599669363        5.14454039331591        7.34067544505220     
   5.51897729711654        7.11748471886115        6.06045816448195     
   3.29074106228067        7.70394414789425        4.69966849693796     
   3.30503622097128        5.34204618570809        6.40018503893112     
   1.32531624605403        7.27476683706698        6.98063959092148     
   7.77658393877605        2.91322921473454       0.695641375064740     
   7.71574715991046        1.18498655239939        3.08914915114249     
   5.27778020606287        3.13497505999693        2.02639130728807     
   3.30290079589286        3.80094475998111       0.576064492772592     
   3.05592690773095        1.49162603446541        2.00145198923943     
   1.61997272163359        3.54494688245230        2.93246676773030     
   7.12625066460832        7.92255840319845       0.689526969489422     
   7.02032350367536        5.52412279905215        2.38803199012384     
   5.44347074140596        7.61636423497075        2.98034920840709     
   3.58487363667704        7.15554863700339       0.591559812951600     
   3.70228985509159        4.98846768163520        3.14242966154597     
   1.55270358305530        7.01519004232191        2.42513586377113     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.761857399739     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.738554761619306       0.574239455092156      -8.812854297629559E-002
 -0.703880287007983      -0.501734080524323       0.645737129530165     
  0.290461837495325      -0.299750616220612       0.462595881553041     
 -9.827362543145937E-002 -0.333722764059777       0.825522471597633     
 -0.821526166884099       0.545687779198061        1.10351523271269     
  0.262101058516426       0.660527693471938       0.752485736245293     
 -0.473306863193428       0.119023621467280      -1.624297818018813E-002
 -0.648116770951476      -0.544171703457200       -1.07683619293716     
   1.12154881612592       0.813262208527820      -0.614623760788282     
  -2.59242152261253       0.465673277962067      -5.215266134677775E-002
 -0.353901154793223      -0.405877446856721       -1.58061731915448     
  0.267277078347543       0.181770436295533        1.83224645433230     
 -0.942995541876613      -0.571180779325230      -0.461883270825641     
 -0.283754836790896        1.19548941255379      -0.240762027863497     
   1.30335163254983       7.656484552668773E-002 -0.401194523753634     
 -0.301372808976873      -0.257421587330491       -1.85092353052453     
  0.555787067367141      -0.447301257420217      -0.514999129514150     
 -0.305908280766328      -0.150957807190775       9.073294802639678E-002
  0.897989015745126      -4.280196811842180E-003  0.956840105029978     
  0.134533437111073       0.413368406398985       2.854157415144375E-002
 -5.887196658047034E-002 -2.549531864271484E-002 -0.495796473125520     
  4.426030039122087E-002 -0.818643874920903       0.425497538747017     
  0.697090524000237       0.202989464093215       -1.57024242322728     
  3.238682983561837E-002  0.314590902650350       0.226716975130115     
 -0.701781562347503        1.13624039016944        2.16923417461144     
 -0.580727737043533       3.617535537691704E-002  -1.21532850176735     
  0.905720733279362      -0.212186093501939      -0.449949390020953     
   1.01125547600376      -0.175376460616846       0.336748384286174     
 -0.446768610486626       0.331156229285369       0.164120851557344     
 -0.489620387335257      -0.482576889648048       0.424515451000571     
   1.17415468344052      -0.302909173440643       0.506379603939844     
 -0.124691498900643      -0.184347952452937       0.285667062962547     
  0.517124099480780       -1.27307289214421       0.429832516026815     
 -0.244759530085427      -2.557934700194169E-002 -0.438722496648435     
 -0.469197315891194      -0.786060738346860      -0.960328408259346     
  0.285235180288217      -0.639278758535450       0.359807072849550     
 -0.437619958306176       0.158062239061745       0.112438302736189     
  0.833453996615949      -0.574350836093668      -4.624757222006744E-002
  0.424549616917921        1.29148763170888      -0.567892855259357     
 -0.397976743077524       0.497401502764871       0.497625896010399     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.17131807984764       -20.7747549073000       -20.8363022262831     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.24791727649442        8.99239629551174       -10.8451960470309     
**************************************************
     Configuration num.    492
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.132043707167372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18356820578007      -0.141221392407543       1.532648214829345E-002
  3.865565976244845E-002   7.94634288397634       4.536790526275174E-002
 -1.607045501294262E-002 -1.650899905216117E-002   7.90976395461442     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.60542256885889        1.58802726976180        4.29778875115790     
   1.57293438297147        1.53849235714535        4.31698581539574     
   5.70721120874924        5.60254102392117        4.41300082750651     
   5.51409627591339       0.995080311998104       0.367163633400502     
   1.51360055251029        5.49113856194701        4.28847963477850     
   1.43476226583068        1.15411625970175       0.597321960162876     
   5.28197714468185        4.89265829392315       0.145633413117299     
   1.23201940367185        5.34715457970355       0.293504433395513     
   7.70097921931404        3.15609212449555        6.22173653048310     
   3.34380212054028        3.28256617836789        6.32024262434152     
   7.59750658861198        7.23528407216217        6.37700418237631     
   3.51817782082643        7.13687045225971        6.33472858681938     
   7.64915782642099        3.23301944857264        2.28986357607708     
   3.40199316241146        3.52526801108487        2.27934406974426     
   7.61574660781144        7.30929424132271        2.51102876242315     
   3.38519522759597        7.34583269443872        2.45216899403804     
   7.04686149009074        3.44713680798704        4.42917342633332     
   8.10144484941412        1.13996386379766        5.98444649572902     
   5.97304926512600        2.74200381402459        6.71030512744325     
   3.53086903148758        2.73855265094818        4.49050771641387     
   3.19146842776338        1.37821104886915        6.63303552174555     
   1.47038710831190        3.47826834074472        5.71284789784936     
   7.64190994389811        6.95622436948430        4.35103995758792     
   7.40207636104665        5.25162492114275        6.82462737743887     
   5.64808820272315        7.71151545087406        6.14869533708067     
   3.23406126535922        7.02157978248807        4.39232116577234     
   4.07263883292046        5.17002731669526        6.12987558227023     
   1.42046239529633        6.97943740102181        6.51533410553288     
  0.179446387172132        2.94124520901610       9.338714737120829E-002
   7.94767883918426        1.46274004886813        2.64867925304141     
   5.79075774910857        2.92545976109209        1.81182064751052     
   3.21895239962242        3.79454569586672       0.247758106921643     
   3.42755056626150        1.38050929217459        2.22442042797680     
   1.56094262604694        3.68664571642378        2.48659109893587     
   7.44915108054274        7.59792055694130       0.617058099748388     
   7.13915326141835        5.07778634261027        1.93767182017556     
   5.50397126496374        7.53789119602547        2.76923455330718     
   3.72600703898753        7.25909980854885       0.573926775464843     
   3.69849181431527        5.39609189141686        2.66776227460165     
   1.37417508653946        7.24492158645354        2.53003626617575     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.888373577589     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.119525603002633      -0.745043334442321      -1.372982335430518E-002
  2.937469588871451E-002 -0.895049228546664       0.231053889163550     
 -0.697376766140233      -8.820217258599641E-002  -1.44928794174815     
 -0.747837227203642       0.670880696824766       0.507147992961041     
 -0.236000242392371      -0.389052642703183      -5.501255874100010E-002
  0.368639801582281       0.510639313185184       -1.44797086655812     
   2.36241151848309       0.489242484864910        2.34895738696322     
 -0.906989043715320      -0.948508132723187       0.718230630338183     
  0.636798121481867      -0.876833099679388        1.32196887251387     
  0.184466447916783       -1.18572737352890      -0.429008662717882     
  0.605112023425711       0.638066676521338       0.109186285211148     
 -0.179498889501141        1.51148747727711       0.563626881145924     
 -0.978002153179569        1.43824823750895      -0.775273733867056     
   1.26903384434897       -1.30568744283003       0.516711785851957     
  -1.55933121024483      -0.103120947940387      -0.580520165810408     
   2.26693378214785      -0.347132945275468       0.410824542149256     
  0.557406627186927       0.785204414192847      -0.240580869355374     
 -0.663950877986981       0.136238806247675       3.116436472576008E-003
 -0.997447563662329       0.555085535518059      -0.205191301626528     
   1.65672147099036        1.18778562463569      -0.706845705692619     
 -0.158851618752513      -0.244086904976328       0.334177275850282     
  -1.62873485136297        1.59105535190817       7.655783512239554E-002
  0.580927843843739      -0.854158264413588       0.229080013531207     
 -0.195044869889537      -0.216974914362940       -1.09584730349926     
 -7.837151631470055E-002 -0.939858383854317      -0.200777451446141     
  0.289945106170620        1.81724678148922       0.694878311436130     
 -0.573390722693728      -0.134044513511322      -0.627456839723773     
  0.125603594419429      -0.462710153944400       0.333741087914032     
 -0.237260953245003        1.52337659080110       0.404622208865212     
  0.246715766194810       -1.04671208793462       0.380702771311449     
 -0.732834326837254      -9.665790881336037E-002  0.507637749667925     
 -0.437263852952528      -0.302718607537539       0.330386623671140     
  -1.03791030075051       0.145992391133773      -0.119487548200668     
  -2.04386600435056       0.325031968327396       0.623722916774742     
  0.990275095633854      -0.198234482332943      -0.300915434827344     
   1.43288695536298       0.207889440525550       0.518582058274826     
  0.682493335655473       0.150524909535746       0.110601722161213     
 -0.547981360971435       -1.00889020603308       -1.16640454049051     
  6.327799005686688E-002  -1.11043958202104      -0.522349397585587     
  0.396003769544322      -0.199773017545007       -1.29821467270586     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.4996319909116       -20.2420229091422        2.10164528137553     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.4132941328812      -2.517279064988015E-002  -5.29194304517056     
**************************************************
     Configuration num.    493
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.132043707167372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17044698092979      -0.150528935442251       2.739769889035563E-002
  3.871788861643294E-002   7.95569416595887       3.714112405960370E-002
 -1.605012930221214E-002 -1.648811867641104E-002   7.89975978398183     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.60178197810394        1.58008932371725        4.31236357785958     
   1.56353501870274        1.54757615594977        4.31189738760413     
   5.70847749758980        5.61135854951330        4.39503714365002     
   5.51524595548274       0.965286080280697       0.356160006655757     
   1.51942390597725        5.50225256870593        4.26342671814477     
   1.42737950120204        1.16778713163812       0.591417919572803     
   5.29079207957781        4.88657723784901       0.147199231522330     
   1.23029729729007        5.36051663068888       0.302566677611429     
   7.70148834124805        3.12005698340814        6.21351537762217     
   3.34649122923136        3.27729490349670        6.31964699642770     
   7.55318600818119        7.23151270407480        6.38419496176362     
   3.50367181565567        7.17969476028350        6.28974899875035     
   7.63099941891772        3.23039074378892        2.27914179808116     
   3.41854085425244        3.52700760452468        2.30112761699158     
   7.58242612757661        7.31864854516747        2.51496109151898     
   3.37687495756848        7.36374202590939        2.45244264807616     
   7.06118995650842        3.49300149138285        4.44242392319565     
   8.11906513951165        1.17712010903481        5.99550372021685     
   5.94565752617862        2.76490196560383        6.67497472000965     
   3.45739658060216        2.70781187048891        4.49117310212025     
   3.22397560312532        1.33951406198193        6.63164265355142     
   1.43683209825760        3.48810864641443        5.68423504905599     
   7.56326106529785        6.95762261951352        4.33044887308769     
   7.36367859905058        5.25010826356976        6.80605118313807     
   5.65003043565817        7.70162091949818        6.15589795665558     
   3.22876744446159        7.07022515753953        4.39478766786056     
   4.03458445057006        5.18518870242297        6.07655084988128     
   1.42907938699492        6.97534944959699        6.47610369824357     
  0.221103317243251        2.91225565555312       6.309591700681232E-002
   7.91155278772099        1.42194823522996        2.61906863695372     
   5.79068788263166        2.95360610490554        1.78886797801981     
   3.21284620495989        3.80120711746145       0.278678321836833     
   3.37133067253055        1.35551542822090        2.20285764357805     
   1.49373736759591        3.63380387200497        2.49480521649108     
   7.44029097977822        7.57212593554218       0.582662603483180     
   7.07506050004714        5.08821750842193        2.03266484691646     
   5.48590486716525        7.58648896766490        2.69247215626004     
   3.72136714980116        7.25755565508785       0.586143553441301     
   3.71068753977307        5.35295519941217        2.65914905799356     
   1.44913687333130        7.29476331971603        2.51957900149940     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.900980465660     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.876154867919337E-002 -0.449066512170864      -9.980227161502093E-002
 -0.270436803499943       -1.17033085981312      -0.191249982291526     
 -0.966076317004176      -0.551312894771506       -1.39771420875628     
 -0.957878935238683       0.956743456934057       0.745365434499979     
 -0.275798560316358      -0.545683618495362       0.140199959142598     
  0.709481787161663       0.118400058504591       -1.25645685220437     
   1.90074045171678       0.583329565012528        2.00108727726436     
 -0.705821924296211      -0.855320106841777       0.334987700523398     
  0.618166442445061      -0.446036830901073        1.22208448032812     
 -5.584930305853363E-002  -1.01282902041871      -0.279191489065486     
   1.12140801627098       0.533067681952677       7.007851739741282E-002
 -0.113399504370757        1.18041165481542        1.07879168047408     
 -0.873581998963516        1.07262164916813      -0.397382899871667     
  0.452563731246499       -1.72450391987579       0.323817913983935     
  -1.19750086801924      -1.207049057124575E-002  -1.18181374496928     
   2.57632474724925      -0.304587233495703       0.134165145687989     
  0.298399574588468       0.212080844332587      -0.332982258185748     
  -1.11459547026645      -0.266956277651648      -5.453818518583439E-002
 -0.903641043633137       0.243928861650213      -5.590221399825901E-002
   2.50575155740394        1.36921713855717      -0.868066878288450     
 -0.145609434438445       5.870156327553970E-003  0.264467276551248     
  -1.27564687056839        1.69762851906672       0.245546099536928     
   1.10081338543994      -0.448339160836050       0.470202273333468     
  2.981770722441121E-002 -0.315781803340958      -0.853226508133147     
 -0.249862517741006      -0.720262515739522      -0.377137888893028     
  0.397972911253148        1.59646022989293       0.153421737247700     
 -0.491564111051351      -0.281231243043995      -0.151395279873070     
 -0.143381581193683      -0.525477556661257       0.392049251658104     
 -0.719100536652065        2.11058211323118       0.433412504743164     
  1.234830163455335E-002 -0.735883070234745       0.458770811873609     
 -0.770425407907590      -0.389728057530964       0.458428212879907     
 -0.379592257584016      -0.284761764719882      -1.089710952897663E-002
 -0.650531956662815       0.453270994673359       4.181314425656296E-002
  -1.31870622399001       0.630139801468111       0.490741289256250     
   1.05938229458151      -0.292504729718823       4.470792380790902E-003
   1.59520310168645       0.419765378189082       0.192117500818709     
  0.506021314926710       7.736308348652358E-002  0.457981667505901     
 -0.557680321814488       -1.10615837925454       -1.31961678469421     
 -4.080979051932062E-002 -0.266952729276627      -0.152905646748997     
 -0.625123190858305      -0.554331285922321       -1.12209351582388     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.2474004698314       -22.1737125444813        4.44893256482891     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   26.5504539461514       0.805458519243250       -7.72513388516190     
**************************************************
     Configuration num.    494
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.132043707167372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15604726247986      -0.156939462593007       3.923569312813784E-002
  3.877903086805371E-002   7.96556939560560       3.071565565798811E-002
 -1.603183789055385E-002 -1.646932811338853E-002   7.89075688092153     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.59779539720754        1.57321745454695        4.32874054124011     
   1.55393052008384        1.55488287830380        4.30688310949228     
   5.70748460534886        5.62002542439198        4.37687482505719     
   5.51360587272483       0.938418607789630       0.346578857082878     
   1.52515245391065        5.51365134671891        4.23925271262329     
   1.42240530392994        1.18082741821479       0.583197393990458     
   5.30175869689223        4.88286741750060       0.153529293506105     
   1.22829697135901        5.37367473965282       0.313859039728131     
   7.70404905392659        3.08735906354608        6.21134053607996     
   3.34972726113811        3.26741213822651        6.32067284256689     
   7.51066818638137        7.23266454183156        6.39259111724735     
   3.48920898922920        7.22765550619272        6.25312937397321     
   7.60739552558544        3.23733172616359        2.26982944566641     
   3.43722805689091        3.52212068860009        2.32515488779948     
   7.54338806911483        7.33055040742985        2.51597001456644     
   3.38081914077490        7.38260291006678        2.45303879401890     
   7.07748011760636        3.54672146438215        4.45063366271056     
   8.12450636754156        1.20971687840881        6.01218333523100     
   5.90484763079526        2.79685087623467        6.64394685780441     
   3.41724612549542        2.69987091880738        4.48408706646137     
   3.25103834693868        1.30803040531091        6.63355336711633     
   1.38580892965378        3.52558475194809        5.66265434121988     
   7.49711917564648        6.95587483037269        4.31928888294555     
   7.32406136365291        5.24710139207101        6.77529584274689     
   5.64390392567698        7.68368308210500        6.15667037999284     
   3.23025881060896        7.14213550286362        4.40111305419522     
   3.98764203776535        5.19982700665847        6.02471650427016     
   1.44125585310388        6.95931813768916        6.44656587097687     
  0.247243036993682        2.91696606398904       3.873486844840916E-002
   7.87639806101767        1.37486249321513        2.59681180150883     
   5.77895739927531        2.97612155513232        1.77319898362518     
   3.19526329884951        3.80492253934825       0.309889686972534     
   3.30096358930837        1.33967631156360        2.18042804020637     
   1.40335284760737        3.58909705995221        2.51195860375367     
   7.44774389299313        7.54738071261496       0.544414433540160     
   7.03198871617577        5.10287452499909        2.12690217088876     
   5.46932853570659        7.64074166526555        2.62549670567828     
   3.70823451826806        7.24456818611316       0.577060255077353     
   3.71793885723002        5.30986212238755        2.65431203769577     
   1.51772198702438        7.33290942833012        2.49183673867901     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.888230511810     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.505766281353170E-002 -0.175457714459939      -0.162382458590484     
 -0.481953621266237       -1.26511992253336      -0.570637195479704     
  -1.29342991059063       -1.10563125088523       -1.15615058576386     
  -1.08882893932443        1.18366992102018       0.892078824401363     
 -0.291997788607554      -0.608618948439405       0.359156521086287     
  0.876425887599313      -0.167540591688255       -1.04873364001916     
   1.39888908200081       0.613240796694303        1.61739834039844     
 -0.484980701898586      -0.745220254653818      -1.906937010364337E-002
  0.237853646574630       0.276096647481737        1.01273860050182     
 -0.219257742708895      -0.640095993472305      -0.151675583993725     
   1.57103914360742       0.188321168194487      -2.928698190170438E-002
 -4.146797569051314E-002  0.710422267883289        1.62801300069638     
 -0.849966354880687       0.573073583268496      -1.197691012295326E-002
 -0.210891879776471       -2.22651307847750       7.207763204905415E-002
 -0.874175101854984      -2.365447688440014E-002  -1.56146234944875     
   2.82219719493470      -0.206658256641371      -0.230250670164877     
  7.097299505254991E-002 -0.396972289185187      -0.327197275184393     
  -1.35579919876045      -0.635660763812120      -0.151696817729631     
 -0.748109531686909      -9.024951539973947E-002  6.043390955076682E-002
   2.83864475026830        1.43901219267611      -0.926483384674761     
 -0.188547411587238       0.245404370291022       0.131088367588664     
 -0.578979430492715        1.48526410246444       0.284517003415207     
   1.62091234770165       9.325329763191467E-002  0.621665201905590     
  0.176216383089373      -0.312172414362093      -0.557254929211581     
 -0.518338119380602      -0.435984018983673      -0.462770630404289     
  0.383546416496012        1.33941178019825      -0.440144183405670     
 -0.425107768322976      -0.398256892799029       0.243594649113959     
 -0.294328424132938      -0.442426398661744       0.362648334654910     
  -1.01450217442010        2.35643329126776       0.571411644510089     
 -0.160554960785841      -0.320286408063028       0.493478964075030     
 -0.774638256800386      -0.564458906733493       0.382346215392968     
 -0.251469638239090      -0.276159306625758      -0.251843152723572     
 -0.223275664013885       0.688361566428093       0.170005654209717     
 -0.423763074052425       0.895344962788459       0.381270481112850     
  0.959134415582545      -0.288987539010893       0.293638186037307     
   1.60432052281576       0.617950489168600      -0.229216470221135     
  0.283786249446274      -2.181597702660172E-002  0.697205584133604     
 -0.463512837658492       -1.07897889322869       -1.26609194639513     
 -8.669750517889285E-002  0.636584624831745       0.187754724697896     
  -1.50065105578915      -0.907749418128367      -0.896220124322098     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.9943222836141       -21.1963291677232        6.26745798862410     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   28.8576320529919        1.70647118808539       -9.19392242981098     
**************************************************
     Configuration num.    495
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.132043707167372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98757767024108      -1.859044831947175E-002  8.132381969397454E-002
  3.958159435148013E-002   8.21042672379820       0.224325762241363     
 -1.565982448867881E-002 -1.608716289876680E-002   7.70765452408108     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.80645189646836        2.14955111586738        3.92373091252979     
   1.68100309626117        2.47805998026598        3.95010379467559     
   5.31054074662596        6.00610411138036        4.44660099586661     
   5.43603016687789        2.27626020307642       0.341492629444731     
   1.48769926077915        6.68709145218357        4.08481217503171     
   1.56448336973407        2.13543729319470        7.57211678927015     
   5.53731506041085        6.44486752204061       0.427176490407275     
   1.53330133082864        6.35938418914749        7.88271784880873     
   7.56464764005727        4.28966891710660        6.22340002527939     
   3.38617174328629        4.30892732459659        5.93331493521360     
   7.46249786202773       0.141987662555234        5.98798776754731     
   3.53350548710380       0.415747792903039        5.82099606508686     
   7.49933301264991        4.36537195751295        2.38031148386275     
   3.34445961739032        4.52043857421861        2.26852099589458     
   7.53585062749071       8.838707395990938E-002   2.08387722697558     
   3.52119780539861       0.386876534157490        1.99078311306012     
   7.44227169875898        4.12917881144357        4.34544174169790     
   7.31968700410148        2.28597969668363        6.27048564118635     
   5.44598042403360        4.62958898745802        6.36223236243151     
   3.77245935984383        3.89136148135504        4.08774793706177     
   3.60683258608260        2.54164327094557        6.46197756254248     
   1.60813727204459        3.92035953100427        6.17600190648175     
   7.29523515588643       0.228952605870675        4.08207927506650     
   7.82754989323835        6.29761470804636        5.94960400152049     
   5.40126549393238        7.99320181937962        6.16343507598999     
   3.46157723270583       0.849020742515577        3.90430985431105     
   3.10934206551706        6.12516422273276        5.72281580397684     
   1.61429411150701       0.601393015750526        5.95758353444946     
   7.81710887109781        4.50593553852429       0.349866657743717     
   7.78728630061794        2.31066548858498        2.08487623673917     
   5.61378602836122        4.27350832196919        2.12634685355629     
   3.55733831269216        5.21868227342393       0.406128854106359     
   2.87249617043848        2.85132169858995        1.62585626524000     
   1.52885883043759        4.72156481705821        2.75759078495363     
   7.51813155243579        8.17128367773250       0.460467080292526     
   7.14974937698981        6.31278220081841        2.47467585792854     
   5.43678828886340       0.634335668942910        2.10532320981305     
   3.58307589726475       0.137838747794451       0.142448106336446     
   3.91412227388302        6.50000693284934        2.82059418530596     
   1.75716055830172        8.13047350185461        2.00906790638921     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.735119868303     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.122572320667162E-002  0.290612245661176       0.790901991266659     
 -0.747864109357803       0.275004962651178      -0.672846922530681     
   2.22406755738028       0.999823623352571      -0.429272342406320     
  0.723733745347476        1.04792536147946      -0.845163841866998     
 -0.287385422227356      -0.195658730916419      -1.780742506282970E-002
  -2.04655540372623       2.626577040384562E-002   2.76252820978126     
 -7.227172835147565E-002 -0.494799188426474       0.635898100184499     
 -1.013300027927754E-003  5.021655044499859E-002 -0.226287749062667     
 -0.385587151438837       7.354303406488273E-002 -0.444779620057534     
   1.54591357195627       0.128767452354694        2.18294832521746     
 -0.540173644977897       3.543322368119133E-002  0.212069875151552     
  0.717958016747811      -0.703253253236633       0.788951180926196     
  0.573136479806974       0.383904758665463      -0.931325544016325     
   1.98686305897931        1.07311480204410       -1.12034498128779     
 -0.471903841100645       0.524841415518986       0.709408700363677     
  0.259601137698758       -1.15683588464846       0.713374213856673     
 -0.605764580534636      -0.574002229010387      -0.973462726208039     
 -0.852425262356442      -0.629143105781083      -1.354533111666005E-002
  0.124935627320775      -0.278428248822577       7.801171335083462E-002
 -0.168713894880057      -0.249043364992670      -0.223807027642035     
   1.54119710904463       -1.25515338526330      -0.341392030943842     
  -1.13081477445739       0.859248640238173       -1.50885678785675     
   1.26219226596018       0.488728587894834      -0.771382216561401     
  0.371603594575803       0.372381287928928       0.598363212902094     
 -0.294937395425284       0.328290578248954      -0.324867556540102     
 -0.194373119023977       0.154637380188033       0.449440903727153     
 -0.375682168073518        1.25363043432618      -0.549893276674153     
 -3.802776258173090E-002  -1.37217068414917       -1.64368132309710     
 -4.566524037240150E-002  0.502934306907218        1.17493516526965     
 -0.388063591649924       0.175380967994761       0.820964139655557     
 -0.415340868688380       -1.55177851844283      -0.181567986586530     
  -1.15749892051939      -0.607574066911348       0.878093800528785     
   1.41876591294242       -1.03254401177425        1.11447161966950     
 -0.864310680092566       0.562814633852447      -0.321349667866902     
  3.937138125459821E-002  6.795535292291502E-003 -0.975418721314620     
  0.691934204322706       0.255119837434829       9.308404837868775E-002
 -1.547176276538997E-002  0.754088826888327      -0.596615447908056     
  0.569954419455763       0.162509412166895       -1.00938673020491     
  -1.36070235167033      -0.610646387982834      -0.932974137204849     
  -1.54944347205682      -9.989412715119685E-002   1.04133093464402     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.74788532052454       -26.3462897014257        37.7622349988194     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.76002799709770       -18.6414964201693       -10.7503947564303     
**************************************************
     Configuration num.    496
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.132043707167372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99980962141111      -2.619747261739758E-002  7.487204430216954E-002
  3.955477782017746E-002   8.20616438325909       0.227310022008980     
 -1.567538978277185E-002 -1.610315295164123E-002   7.71531565141307     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.81893449477823        2.13834715094103        3.90324746168929     
   1.66259469106978        2.47418121048129        3.94473828912113     
   5.33062134317038        5.97941695346853        4.46266090905550     
   5.42516020304048        2.28957634295611       0.321069557826572     
   1.49518748622277        6.68216653443805        4.08932648331656     
   1.56764448540674        2.12536047426387        7.56900619661735     
   5.56671909198671        6.42947004509938       0.407282800850318     
   1.54954729218853        6.37022518934504       0.190934567948767     
   7.56396552913445        4.25562419666432        6.22564560337493     
   3.41521179475791        4.28170626463259        5.92271704561767     
   7.44962373462356       0.149775706991566        5.98239169658744     
   3.53619662320676       0.402315172295378        5.83706926386646     
   7.52844749568033        4.33446047500060        2.37283660362456     
   3.37982676064292        4.50614584884474        2.26795124827767     
   7.53888318123630       9.277643898991222E-002   2.08596660805881     
   3.52019912592637       0.399862460835341        1.98722369494261     
   7.39168102526809        4.06746757901249        4.38370766542271     
   7.32114725274024        2.28348478272424        6.23378295653736     
   5.48865839753653        4.68592325438369        6.33988735601769     
   3.81366771231133        3.90167874405575        4.09486532398371     
   3.59912211940153        2.47813944270591        6.53139345315902     
   1.63376149675124        3.93579270553042        6.18444131905339     
   7.34599907946863       0.251752894850089        4.05451219762254     
   7.78515703998985        6.30570804586597        5.95506906556615     
   5.44155010505517        8.04530326380139        6.12436532913744     
   3.45778924668248       0.918018027606538        3.88381528621582     
   3.10822141527032        6.13724530391196        5.72287557361388     
   1.62571942734775       0.603101991356994        5.95975403862865     
   7.85204751505363        4.54453161114498       0.332320022056355     
   7.84246992858372        2.34114879162738        2.03385193198823     
   5.65890756206140        4.29736971462281        2.10859870504124     
   3.52662983739599        5.20142876480916       0.422675192950343     
   2.88025419105818        2.88454955935722        1.62741111094490     
   1.50481700514686        4.75568833421783        2.78791499249610     
   7.53633428686396        8.11693826226094       0.421834932022348     
   7.16773178275203        6.33847560524508        2.49705396509126     
   5.50741443784553       0.621313092022814        2.08466918578383     
   3.54430972596145       0.198971576041373       0.143629433807624     
   3.90033016684713        6.47923455390479        2.86796015438344     
   1.77921690999772        8.11686706287415        1.99537471925801     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.560217314043     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.234794369935405       0.172023952366756       0.932778028043087     
 -0.616914850159381       0.371147164512742      -0.670882069129992     
   2.25708425871455        1.41847234596175      -0.994635788357090     
  0.729093828744836       0.787559552579277      -0.656516855778741     
 -0.324097216216205      -7.386228564060980E-002  6.680179646701377E-002
  -2.13692823513738       0.165196900061852        3.00545367454690     
 -8.393210429693848E-002 -0.423171876231074       0.809576839443591     
 -0.100191626286671       6.808370921985385E-002 -0.398903057012056     
 -0.159806254026564       0.587341752811034      -0.289683823936013     
  0.979350717667300       0.441319535618113        2.47731841733933     
 -0.272535815629823      -0.196627130341999      -3.262716993093389E-002
  0.731304668348137      -0.536063024190121       0.351273441806860     
  0.579644327150730       0.948960120459252      -0.779240275880088     
   1.41181666949136        1.74019076783206      -0.812566440711823     
 -0.333417210931193       0.301119798261994       0.123206110256619     
  0.670858463238275       -1.17290237477688       0.887041983031211     
 -0.372174282974371      -0.374982502529164       -1.68764836566096     
 -0.805130568696398      -0.800496746999355       0.368225161229531     
 -0.192454120126883      -0.904855538413553       0.745072841112411     
 -0.117899632388327      -0.548270014979827      -0.322454776438711     
   1.84115511423818      -0.125778271854613      -0.975326313573149     
  -1.23741199201005       0.615800345184666       -1.55717174342328     
   1.30940580156302       0.620385138613299      -0.450781069502906     
  0.530129666961492       0.262968299130152       0.389139557355935     
 -0.635264583061088       0.256632077399971      -3.865791855356959E-002
 -6.149933905202479E-002 -9.420465145278054E-002  0.565732511322040     
 -6.183842917212409E-002  0.754224461431490      -0.269911293086243     
 -0.267628676664283       -1.40305572070839       -1.78622792132582     
 -0.223450037433125       0.293869658098627        1.20449149375460     
 -0.478951638178017       0.170498957748948       0.953862450976871     
 -0.102363614315482       -1.63304505768805      -0.274229934300475     
 -0.455213149947802      -0.437427737242603       0.734037976503660     
   1.20425474561222       -1.55988773828323       0.906141833236496     
 -0.945466828647365       6.915931978296849E-002 -0.397513083892039     
  1.839703025510627E-002  0.221662777646708      -0.400702064778337     
  0.672446034629902      -0.212985617137681       5.853820667139960E-003
 -0.658840516067678       0.818637544486374      -0.691014163954562     
   1.02822685007376      -0.165561114226753       -1.07358733969573     
  -1.28434542435372      -0.431042248122082       -1.13629870022669     
  -1.82440607081420       6.064747016586040E-003   1.19213009715276     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.44823715903397       -26.4687608396830        38.5806566967712     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.419866158675433       -19.3840984899663       -10.4238675438916     
**************************************************
     Configuration num.    497
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.211069563413723E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01397043497693      -3.288772810989566E-002  6.725991756205842E-002
  3.953660914314367E-002   8.20313090472300       0.228980551028516     
 -1.569256239859246E-002 -1.612079418819222E-002   7.72376789109891     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83341269853157        2.12966634767330        3.88323525680890     
   1.64192237474532        2.47119471001645        3.93772113893592     
   5.35617406466528        5.95442168863738        4.47701407297811     
   5.41683774945777        2.30437931669656       0.298741476646674     
   1.50140470313198        6.67867674845300        4.09244039019635     
   1.56845033963162        2.11426381613931        7.56967400251848     
   5.59772674299885        6.41513253806380       0.388508120653430     
   1.54891841615318        6.36919314978145       0.205050843098455     
   7.56347642343420        4.22506672788260        6.22723426160664     
   3.45058290763701        4.26224975094181        5.92016458705294     
   7.43622519507047       0.156886865563209        5.97558806852127     
   3.54385471645211       0.388641105031234        5.85698007496544     
   7.56147039324007        4.30733844042510        2.35808292313555     
   3.42155893896913        4.50048320618983        2.26492678784403     
   7.54061192048420       9.807550894724372E-002   2.08927052552635     
   3.52248868724591       0.407656841386268        1.98846838085640     
   7.34251559411020        4.00238189012434        4.40181838084074     
   7.31299409274802        2.27688005633486        6.19872824254355     
   5.52394532195163        4.73413589009677        6.32633688658971     
   3.85275556858394        3.90719787573282        4.09985523276368     
   3.61951691393931        2.41030717949698        6.59027490815411     
   1.64341294624904        3.96329558885088        6.17191058859590     
   7.42006169788852       0.284027015446497        4.01973330693387     
   7.75281690612547        6.31255573572994        5.96230397474923     
   5.48005628569477        8.10343812492039        6.08409034588738     
   3.45933104853995       0.980746122883320        3.86905827728297     
   3.10305868453694        6.16204539191213        5.72305856584050     
   1.63139104966318       0.583135768653356        5.93779177816999     
   7.88484251706866        4.59196389528192       0.327584500687592     
   7.89596998298470        2.37275736730640        1.99835878051809     
   5.70046327244970        4.29516761842621        2.08900287354301     
   3.49067321256322        5.17879909568776       0.449608118133389     
   2.90954616699410        2.90050779991784        1.64039353428207     
   1.47638625256957        4.78976639958864        2.81537045614692     
   7.55652951358141        8.07033140537497       0.371513577161830     
   7.19892848878123        6.36048164828037        2.51837567783167     
   5.56859941937419       0.623156436639631        2.05487272785548     
   3.52336319401505       0.259531751009773       0.134102978883820     
   3.86660249047006        6.44602261205307        2.89465199839508     
   1.77425888292378        8.10145017053562        1.99961849202906     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.480729335279     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.466348233638967       8.779297789885261E-002   1.02662654585634     
 -0.464596518454556       0.411832400803232      -0.671643290743523     
   2.07301312762610        1.83323310145893       -1.73737321570069     
  0.797783393643564       0.583041544195968      -0.358221885630195     
 -0.373798089716523       0.102151929203942       0.177013031702093     
  -1.96522573967162       0.309749593201552        2.84441801400656     
 -8.193712264373437E-003 -0.369428321205990       0.979523975464451     
 -0.166776242703016       0.129405975993266      -0.532317327769762     
  0.119787322655195        1.01688442843056      -0.185288060856567     
  0.232588600030272       0.658555941626820        2.57284177852779     
  0.112719622513875      -0.389505596800206      -0.356564014601531     
  0.621477098388594      -0.433584261611401      -9.712885786280506E-002
  0.592638215342185        1.36532508597479      -0.622043883741175     
  0.893267603936538        2.08881801830050      -0.349736468724521     
 -4.578575859412801E-002  8.109173888804916E-002 -0.431943437228219     
  0.644022680073341       -1.15366011153236       0.888380584600183     
 -0.143015881523328      -1.730672620397847E-002  -2.02149214908523     
 -0.650921408670892      -0.974293140405756       0.765041548374637     
 -0.477969032732683       -1.40896182828306        1.36104937304550     
 -5.449387293228662E-002 -0.649109179619011      -0.366666394865982     
   1.59862366295900       0.928675925456010       -1.56609752303002     
 -0.997535403445741       9.454331446832330E-002  -1.38083641918799     
   1.17402012522577       0.695991657828794      -1.782500585441057E-002
  0.538720070495857       0.228546189836707       0.166257078625961     
 -0.938276448927252       0.114673871796104       0.107367853897023     
  8.380628269361169E-002 -0.386248857949014       0.590266892701871     
  0.394229082732341       0.323145516457310       6.524628624843669E-002
 -0.345478607817671       -1.07714681560203       -1.51003876053140     
 -0.423712094581994      -1.411980091058611E-003   1.02231517036333     
 -0.469325131129655       9.686820552551448E-002  0.938733893862695     
 -6.731275255307714E-002  -1.53112823839079      -0.380744229488610     
  0.181544792248948      -0.249121082107601       0.402657829778425     
  0.834951298485646       -2.01395896782213       0.576356171635748     
 -0.782406964643344      -0.529448676481711      -0.583605778529961     
 -6.611535723235390E-002  0.422873461166191       0.193654942479288     
  0.478611320432303      -0.502828344466800      -7.631181245540064E-002
  -1.07211825664936       0.729903231779269      -0.684331718745812     
   1.17256422178139      -0.567994204014320      -0.752205565983105     
 -0.914915882750867      -0.247228542859258       -1.10114103438117     
  -1.67469667428996       0.218769235733101        1.14004376967749     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.8535621004707       -24.7389127932832        37.1400097622142     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.71604518762091       -21.0625946800861       -8.00206135021856     
**************************************************
     Configuration num.    498
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.211069563413723E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02830099692139      -4.919096595793213E-002 -1.571964099391928E-002
  3.801948618133993E-002   7.83159765517614       8.329002568128202E-002
 -1.621794167092082E-002 -1.666051044995235E-002   7.98235584198559     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.31885713832656        2.03372240881801        3.98602371137138     
   1.51941690559300        2.49976720566645        3.77966397555527     
   5.72646314603924        5.90560877976409        4.04226707308347     
   5.31690622380991        2.21450342162912        7.76577242909674     
   1.62140609116954        6.38768853368170        4.15399269878837     
   1.45918630329227        2.02501382598780        7.95497519684823     
   5.79184305988079        6.08780414069667       0.276481579610738     
   1.73519657938461        6.32992946695130       0.258001600647420     
   7.64477104273750        4.13384596004988        5.96793359033254     
   3.32432236066308        4.07945276652257        6.00664824998476     
   7.68403347099999       0.154632619507360        6.02997397933759     
   3.47503224863290       0.154214805273872        6.04453272795275     
   7.73989406409132        4.17775237396765        1.91432883403981     
   3.49209552925611        4.06438516955724        2.07104013258187     
   7.47574749313097       0.355548325205297        2.09718624730585     
   3.62303413669294       0.129466949809572        1.80639525985733     
   7.26698844712526        3.63189588374209        4.19812675777368     
   7.66646981168002        2.11912620792290        6.42102900720853     
   5.61206918310502        4.38179033496413        6.18251085692209     
   3.63457061603462        3.83237234321569        4.04615274547452     
   3.37586558447036        2.12379901465828        6.42172239150383     
   1.41234847351210        4.36129794816203        5.58608630332999     
   7.90102731486178       0.543567310891021        4.03184083285310     
   7.45314747575063        6.15641441434756        5.36562284802682     
   5.40661724699279       0.507378349127169        5.67337079497586     
   3.05056783787541       0.682594120490374        4.39770738369829     
   3.60952664887003        6.04482587339878        5.54678762641895     
   1.70250826642294       0.182369181390462        6.64677049823590     
   7.98671771959687        4.50465136519537        7.89105579981913     
   7.99914264978324        2.21450504121055        1.76655842459318     
   5.76951644722816        3.96441105138741        1.83318282851384     
   3.39117512705082        4.34524368961300       9.592544360863819E-002
   3.31126832503484        2.03980638997906        1.78209555175198     
   1.66010021834233        4.64193220802238        2.33332340458972     
   7.48198449691032       9.450309955049420E-002  2.990553372110174E-002
   7.36278868988318        6.13325605764641        2.35181932872709     
   5.60113218554285       0.403457680618015        2.11054989913575     
   3.93893233678859        7.55052790005174        7.88269213518669     
   4.07287255181441        6.16133209598220        2.10720542701823     
   1.64715679959311       0.106366257268078        1.55973970627138     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.011816768623     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.721953795121699       0.620212658965168      -0.326098501728335     
 -0.924339644685484      -0.801785787191941       0.819181334636251     
  -1.71158000975337      -0.772648782460379       0.147656096115807     
  0.966113303793211       0.261617066620726       0.423309120155050     
 -0.210333160169623      -0.101017966846042      -0.392812042866073     
 -0.263847380467930        1.63317225968110       0.460658018759340     
 -0.164752588974812      -0.842503647522738      -0.452107030379652     
 -0.333732141855495       -3.69053966940629      -0.940710803552284     
  -1.52316929471164      -0.233131823773717       0.455598584048012     
   1.32320511495990        1.26669852234241       0.683043704684872     
  -1.09621210554900        1.18745500960725      -0.701406243476003     
   1.57601950793545      -8.737429475265662E-002 -0.302651748682426     
 -0.982515829431629      -1.846824665132906E-002  0.493380345952314     
   1.45904618226289       0.836486440113969       -1.20682248301153     
   1.76692448165221      -0.508859493914380      -0.603236138092189     
  0.474919796212084        1.15162601836291       0.768686288751446     
  5.180682247981241E-003  0.218425630188553      -0.746783697150748     
 -0.424076542021756       0.653136233710622      -0.307643732804258     
  0.547808355500124       -1.20788257564859       0.921716656409980     
  0.470290577200659      -0.532479940533312      -0.654990933605302     
  0.645152120110558       0.743330886988847       0.234818392752963     
  0.499812762294780      -0.332613217120166      -0.170812286877585     
  0.327211444477335       8.187137092539823E-002 -0.323989024711170     
   1.89054245998899       8.092293413800825E-002   1.86374670646516     
 -0.221076811411747      -0.459036416915304       0.482011825526937     
 -0.543138928798916      -0.237729272136491       -2.59499766140402     
 -0.807560962067988        1.13539622688142       0.261938984821200     
 -0.718053814372416      -0.876567273653745       -1.83890036696129     
 -0.401274882812937       0.216993138556983      -0.141623418659829     
 -0.180732227247090       0.799969646306397       0.663813681485547     
  5.946188429791062E-002 -0.252435583081620      -0.564922460265710     
  1.905977771724062E-002 -0.396057469147081      -0.228754635871122     
  0.624168219136140       0.848574279210553       0.136865778811055     
  -1.49432490683836      -0.286542314943669       0.267071359120364     
 -0.816303272845685      -0.905849935372216       7.496175235501083E-002
  0.615144417920748      -0.191064487015486      -0.571909123556366     
  -1.50448580420472       0.758585327056827       0.285160696659575     
  0.685352853351995       0.569318586141852       0.696237520194906     
 -0.686719329337253      -0.785841992274289       0.685441699972802     
  0.315016882806516       0.447054499196362        2.28487490532554     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.77478615562418        4.29376089020136        27.8787045831994     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.26323290239205       -7.32455487914998        9.84127907302349     
**************************************************
     Configuration num.    499
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.211069563413723E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01183861082920      -4.065433683029727E-002 -1.003327135699782E-002
  3.794595096522903E-002   7.81343304307913       7.585129954255426E-002
 -1.622456975942226E-002 -1.666731941128088E-002   7.98561814012551     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.27965748392042        2.04968308206679        3.99968111329990     
   1.52430167295236        2.49905742402450        3.78873826439922     
   5.71136621784425        5.90783899665861        4.03009917198717     
   5.31997484078645        2.19874066879768        7.76378007271969     
   1.62359836317041        6.37809037960821        4.15611152409373     
   1.46441040240838        2.04298800108874        7.96495980106978     
   5.77019524948482        6.08187536416418       0.276224046030199     
   1.73757979143485        6.30126267157611       0.251450460384859     
   7.61328750415145        4.15639119860708        5.95879972504755     
   3.36008306790671        4.07957852807403        5.96139699481316     
   7.68618921364347       0.160861958562433        6.00978661649033     
   3.47085930223450       0.171692314333395        6.02619832902667     
   7.71653142080626        4.16055572944739        1.90204047321689     
   3.48067164098230        4.01240096063127        2.06273171326231     
   7.45692962324434       0.358322194663597        2.11660942987004     
   3.61646691425032       0.173263779011207        1.80543277463527     
   7.21502509018582        3.69197740307116        4.19715824862260     
   7.63149870141551        2.17243009283401        6.40550111409002     
   5.62662434184685        4.34568155659377        6.22645619605321     
   3.62012409551243        3.80317649069088        4.05925030236047     
   3.35287966495824        2.15441870923260        6.39370842521802     
   1.39117881772142        4.36503185318235        5.53666432089821     
   7.87765984030932       0.509255693121361        4.03724046123531     
   7.43712616174937        6.13247758200356        5.39282500472112     
   5.37002897914552       0.510992369089769        5.67068505812177     
   3.10603056596526       0.660328866942474        4.40267442688669     
   3.59689464047083        6.02609532404126        5.54730317630085     
   1.68869642288914       0.196193930841969        6.66705492369314     
   8.01184102787980        4.52034852251556        7.90297525696287     
  2.534260753604095E-002   2.21194983684661        1.81510137821892     
   5.76840151836118        3.90898199852207        1.83715778199631     
   3.34917638822601        4.41085272681712       5.426279383577194E-002
   3.30698733579827        2.06985125129152        1.77855032421406     
   1.63717998137367        4.63359782078750        2.30161175227750     
   7.42817178135313       0.103983119480505       1.013562845493421E-002
   7.35815511147930        6.12481421327726        2.34650935893329     
   5.56212256506517       0.408658947959668        2.17887353019669     
   3.93866377172891        7.49180745647979        7.87957086493491     
   4.03661568554167        6.21046287934674        2.11388492688821     
   1.70541242839494       6.903848387530434E-002   1.54802544677065     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.987234699132     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.11853208691487       0.422023766775497      -0.358178073726142     
  -1.18724634967488      -0.749857273756308       0.911179339887143     
  -1.53079419117367      -0.567663270716064       8.502855653155698E-002
   1.04781480446049       0.243251305292122       0.232521280352075     
 -0.187554043207157      -0.304971927021545      -0.689845463069778     
 -0.428155738509499        1.50616582888295       0.153930915325233     
 -0.140097130662255      -0.869233499043579      -0.467753788221266     
 -0.238913543040615       -3.81564251973867       -1.24480554022006     
  -1.28123346501311      -0.369032291463918       0.648165878621677     
  0.754092619279155        1.46594113149835        1.40385648522203     
  -1.18046948919597        1.23740323717679      -0.276498717519874     
   1.58444136272434      -0.573808700688258        1.19758409216064     
 -0.690311342281543       8.868177416612522E-002  0.558473676923706     
   1.29702977033113        1.71339610168507       -1.43173289788987     
   1.57857239988935      -0.735933133196948      -0.709202837630067     
  0.646043177978032       0.653812327551964       0.693393771005960     
  3.859729616225334E-002  6.302340978352454E-004 -0.880054265708200     
 -0.277305173885229       0.435466079154337      -0.191619476039207     
  0.323208459142841       -1.03385211968143       0.808365213258432     
  0.466458791506999      -0.353284187944081      -0.934800771825788     
  0.751037346682636       0.507865555448709       0.358206103125633     
  0.718287733379768      -0.422182546409449      -0.127121702219858     
  0.535857602315053       0.279933033047615      -0.152800908877133     
   1.63713446280257       0.103941795920443        1.72164713925001     
  6.579609529790865E-002 -0.434898228383072       0.584877670630318     
  -1.12548301170917       0.202998907930912       -3.49375016257268     
 -0.628999848545931        1.06938475006257       6.834173032341381E-002
 -0.506423975723763      -0.679681705713002       -2.14273208804390     
 -0.702778621634319      -0.109617045779049      -0.253379556454096     
 -0.331011411942659        1.02674325753136       0.614088917997696     
 -9.274303190198946E-003 -0.113995839829107      -0.671330231523684     
  0.339076692797189      -0.894720182524748      -0.120457256412901     
  0.470227121226555       0.551783807790576       5.147854397710197E-002
  -1.33313609584408      -0.492894277817691       0.548127825164528     
 -0.780581924404973      -0.642898285343490       0.164401305848293     
  0.366556372279590      -2.989610633447174E-002 -0.503080229856546     
  -1.27388073161900       0.863047756369936       0.115402252363599     
  0.635151040943686        1.11365860247938       0.280686712149852     
 -0.488971660893234       -1.48612747316479       0.879152042070397     
 -5.860641136246679E-002   1.16814238350398        2.56794951938852     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.8790427382708        18.9909732444967        35.8810168063788     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.34678983839574       -4.76379394982169        9.12897430698930     
**************************************************
     Configuration num.    500
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.211069563413723E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91483428212527      -7.295896151385296E-003  0.184664320498134     
  3.909239292353220E-002   7.94880338875574      -0.164736312840895     
 -1.633954645885246E-002 -1.678543369183053E-002   8.04220885620079     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.71148574843320        3.04079669036440        3.45361957902544     
   1.82705635812670        3.08475956132945        3.48249647137444     
   5.64653523117833        7.21962034299247        3.38000909060704     
   5.71961109498357        3.04441898061836        7.55878927217590     
   1.71367758722897        7.16252033612350        3.19941933489264     
   1.77625077539815        3.55737186932941        7.74528741356490     
   5.74017816533152        7.03866706531820        7.39490579077395     
   1.82952967426129        7.27728215957999        7.44909511800488     
   7.54340641165738        5.08968037775335        5.28422633287395     
   3.93239917442972        5.04301107674170        5.27969736068954     
   7.63441487945077        1.18487559384230        5.66029226653055     
   3.70594280490472        1.21544572635587        5.45603876599770     
   7.60982806108068        5.36399076625539        1.47818343567357     
   3.68762896907520        5.19451674727056        1.60707212050317     
   7.74448064868854        1.34143348466173        1.58071813884374     
   3.67589458522946        1.22742461572316        1.32988400285415     
   6.91958207050108        4.95485122414166        3.49450205910303     
  0.228695485401987        3.10219601868430        5.84280374715748     
   5.83287416679999        4.82204022701407        6.00165300632541     
   3.90150887616448        4.93515086789133        3.48490949196127     
   3.85484413040745        3.16553037494074        5.48740514876684     
   1.34328430982907        5.26601830332416        4.64785528510120     
  3.475489016800028E-003   1.37850681157006        3.59637104503767     
   7.42242037877636        7.11023050064190        4.93135010975410     
   5.70287255239671        1.29480827772651        5.10903624687863     
   3.57518295737706        1.44181550553674        3.48713737864566     
   4.34300452996424        6.91352310905338        5.24166031503523     
   1.97971782875164       0.821873071792046        5.58438088158415     
  0.304832532386312        5.37310392445983        7.62697485982930     
   7.58550860314138        3.42012352654713        1.41847867101668     
   5.58331283482504        5.46971136368812        1.12205516591554     
   3.38281446907909        5.53346731342512        7.36840529096001     
   3.95404517163727        3.15625105602792        1.28086599536243     
   1.93936248010986        5.13620009159615        1.77986995471930     
   7.37985323801367       0.880347614548881        7.59183891694345     
  0.135158842015824        7.29740373395272        1.39344755881138     
   5.74855043651488        1.04390296205680        1.76302416950966     
   4.18789804861164       0.986747809881990        7.24234458761878     
   3.63827820756946        7.18047050100721        1.32194651068626     
   1.94459604991182        1.50634242268154       0.900085024703756     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.933199033359     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.871924683334726      -0.949959142525288      -0.416169569724458     
 -0.122418587502320       0.667741810182948       0.962019879894909     
  0.313367856030603       0.278869350198411      -0.521915989819053     
  0.196919017939272      -0.237461200637646      -0.178585774707297     
 -0.214147161890816       0.323670735533888        1.40661988173200     
  0.289492851926778      -0.138962343084676       -1.47456213758665     
 -0.807856154914985       0.109561759140015      -0.529924764922571     
  0.281126744866753       0.134403265174948      -0.576888254865260     
  0.301103926815455       0.190650808412724       0.897635444539519     
 -7.276825991548498E-002   1.33448643646973        2.53785579804346     
  0.619196230321203      -0.377459091170037      -7.245556005702676E-002
   2.60315654102978      -0.280878513528598      -0.638198049820007     
 -0.793174745639227      -0.798257098008703        1.02415131361181     
   2.85944673071347       0.747029981308177       -1.89915279973442     
 -0.340782102491510      -0.481398208026786      -0.227416606090498     
   2.82529381651107      -0.468443322613055        1.03922185228091     
  0.690160935864569       0.769682574099861       -1.08310772603450     
 -0.616608949039841       0.217887542573121      -0.437403898926396     
  0.321117724106048      -4.995108974625992E-002  0.346590085872744     
  0.284826128715533      -0.405011029716512       -1.82011061206174     
  -1.11807210751456       0.116890028009305       0.542818005583602     
   1.78717722189745      -8.340995549725645E-002 -0.255157332311247     
  0.963933786673388       0.930044512424279       -1.51211448051071     
  0.432376992349913      -3.457216598915509E-002   1.34833231190433     
 -0.347963418896880       0.513417515577509       0.227387265012380     
 -0.903097278277776      -0.610637516938936      -0.156764083491042     
 -0.966689084815541       0.515817216033443      -0.157165267691006     
  -1.70712772377876      -0.748961241524060       0.211640002974205     
 -0.448727259104416       0.738389475897111       -1.28482380225512     
  8.003604740706613E-002  -1.09768979209032      -0.238771720928907     
   1.04742547924795      -0.435117694030152       0.325789689999015     
 -0.309457240180499       -1.31332223641506      -0.134732261288603     
 -3.969320339548251E-002  0.907861788190567      -0.136390614482585     
  -2.44425457400366      -0.766754646795169       0.211018606612549     
  7.638618920587148E-002  0.290475619654422      -0.806392714121339     
  7.725542860271131E-002 -0.626589858699369       0.660021375932261     
 -0.661660791256256       0.456904914604497      -5.077631371734623E-002
 -0.260223786754960       0.283714140351572        1.48744254422044     
 -0.910769215488642       0.581343175021394       0.812863914298311     
  -2.06463622086786      -0.237203190117292       0.535658293414540     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.60346831192487       -18.9664446051500       -18.0329474454893     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.31233230751471        11.5767252492678       -4.65543579178187     
**************************************************
     Configuration num.    501
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.211069563413723E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91442347969982      -5.042038768204286E-003  0.202566711685536     
  3.902248961055864E-002   7.93782684198888      -0.156633465315646     
 -1.632614506340944E-002 -1.677166658788367E-002   8.03561278443168     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.70271746025433        3.04938387862812        3.47372400596597     
   1.82270311655573        3.09799026347602        3.47904760115557     
   5.65629757920655        7.20620721462199        3.40099590084266     
   5.72412949700534        3.04299646493959        7.57115225224534     
   1.71093392759861        7.16413068326995        3.18696620975092     
   1.77220464772025        3.55197454595628        7.75530594675607     
   5.73900899473777        7.03837403793424        7.42950753952294     
   1.83452389554043        7.26649004922805        7.44161634531062     
   7.54181498021095        5.07044447317426        5.31360962320557     
   3.93268952838486        5.00302902261483        5.31040117528334     
   7.60220012918457        1.15471341398716        5.64895802962042     
   3.71606677816145        1.20463532321470        5.46959904537247     
   7.61346264424171        5.36481589458526        1.47515105688443     
   3.71245005073173        5.19677986823306        1.62784813868245     
   7.76303961910261        1.34914178685635        1.59118091906559     
   3.66390977994957        1.21693988372251        1.34122982754406     
   6.96761347085585        5.01433171833088        3.47824885778871     
  0.163125357475052        3.08344841526252        5.87827080736155     
   5.83450208529366        4.77621687036105        6.03609431977612     
   3.87946330554502        4.92710678120178        3.51304529007247     
   3.86983170703458        3.21097133089480        5.45218700764124     
   1.31976587881553        5.26943781657514        4.62705129009536     
  3.474741212118238E-002   1.43503353418876        3.55065318170054     
   7.38955584304525        7.17927667181651        4.92286821496851     
   5.71437462607089        1.25580236234277        5.13935315336873     
   3.54448166887948        1.42952261573949        3.49483917092787     
   4.28773807000029        6.95699123244712        5.26976901930790     
   1.92014668122146       0.816845903258281        5.58574372941670     
  0.345711967416690        5.33459042647274        7.59781543864024     
   7.59416914335655        3.38816151136469        1.45415432903923     
   5.60458778322185        5.38874553293799        1.11180569041793     
   3.32472942329795        5.51727579014487        7.38890609274365     
   3.93552006100676        3.16558592695871        1.23658636163826     
   1.90066180622753        5.09982191270055        1.81694238322547     
   7.37321605840961       0.887758801594032        7.57100775506865     
  0.115357349080322        7.30244166763134        1.42278316747992     
   5.76797232937958        1.03766544850657        1.74670587513899     
   4.18108796593225        1.03698549575194        7.24483122593797     
   3.67136495128330        7.24925667243278        1.31345077784213     
   1.97191565160484        1.50432709850522       0.886102720416551     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.034256172650     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.473907773548949      -0.670541504858123      -0.558494218128453     
 -0.178172512034366       0.816811602568830       0.842006699300244     
 -3.723764834938800E-002  0.184941211724486      -0.604860548992209     
  0.387225900517937      -0.265364806054187       6.860201408794706E-002
 -0.139822890633532       5.681150055352857E-002   1.50676801435665     
  0.336494299710606      -9.810463606224909E-002  -1.42102320974085     
 -0.989072499028363       0.175941386400560      -0.555297163224670     
  0.135419278356363       0.116800955904355      -0.740010197466366     
  0.204487302782921       6.885215738571998E-002  0.684143900886228     
 -4.346482368830493E-002   2.93384850715500        2.31796664125238     
   1.04486361465186      -8.965385012202556E-003 -0.200716879751261     
   1.37004967636042      -0.623226258645320      -0.817096859020422     
 -0.327586433884578      -0.958930941839291        1.66550222502002     
   1.55496601002137       0.678505123865045       -1.75035477975479     
 -0.450498145363399      -0.396848911593591      -0.222427934822000     
   3.36663647290570       0.321472401729334       0.984747347382361     
  0.149439845524308       0.234427981549185      -0.535881626446731     
 -0.559742506164133       0.129798506877234      -0.661343104345711     
  0.170111894542867       0.557278203657993       3.182506405101479E-002
  0.564645616020855      -0.233555183121362       -2.14170228595240     
  -1.12990457663863       -1.39467720667117       0.644686824160353     
   1.89153714333924      -4.848624731210990E-002 -6.746669809702635E-002
  0.596882897688989       0.763779232001597       -1.15456946091731     
  0.763398581359153      -0.365593439555160        1.53704762099483     
 -0.316518565102113        1.04861058784853      -6.525854147947757E-002
 -0.528399781042578      -0.508030817241964      -0.235940207854636     
 -0.723713276105748      -7.637875820234211E-002 -0.156874531369764     
 -0.881404614637716      -0.416124261898922       0.210266467084927     
 -0.620286359457951        1.19101712887121       -1.54556352421848     
  5.933428470674193E-002  -1.20445630695112      -0.253065005721461     
 -0.108243777584604      -0.159499188283106       7.927074525236402E-002
  0.123705636167933       -1.32454487699066      -6.295878113459047E-002
 -3.838559287114601E-002  0.757749149309683       0.267797476194325     
 -0.826352975347681      -0.567856132443661      -5.337702437949098E-002
  2.961396821880426E-002 -7.176170448524966E-003 -0.514500055085726     
  9.994641694750341E-002 -0.487658577960271       0.259361681624513     
 -0.675153939326632       0.566699032109062       0.128419184846354     
 -0.206193236365025       0.115545766802547        1.62887404621877     
 -0.835882749852968      -0.595594969627643       0.898208663885860     
  -2.73893400361939      -0.330691605095953       0.559593044299751     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.6842670680285       -13.7174173747374       -11.1296392548096     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.25412089830983        9.89579454228553       -1.04648935638774     
**************************************************
     Configuration num.    502
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.351587259435071E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91444613089485      -1.443292606569640E-003  0.220386262395575     
  3.895480561872195E-002   7.92722722286915      -0.148719272496391     
 -1.631309979342189E-002 -1.675826532763854E-002   8.02919199508566     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.69510073826040        3.05773173573720        3.49280243300822     
   1.81818692846750        3.11259303184112        3.47605601577100     
   5.66613135424781        7.19291376396798        3.42057899486076     
   5.72854365932180        3.04376659866153        7.58254478983934     
   1.70774963664250        7.16592157214023        3.17772786278918     
   1.76859724693906        3.54588658295934        7.76110692113115     
   5.73529083165116        7.03904137145689        7.46271273071515     
   1.84033243154588        7.25495676615553        7.43352409659843     
   7.54115816508586        5.05238041654298        5.34771784799119     
   3.93345667839058        4.97618951133334        5.35110790593191     
   7.57394766770905        1.12776969408300        5.63508147842063     
   3.73234297564037        1.19169135899097        5.47973791105003     
   7.61737349424924        5.36286880889764        1.48097357033198     
   3.74731034549072        5.20232958581308        1.63966637292522     
   7.78081301434864        1.35727031813179        1.60267055665707     
   3.66665811157016        1.21166930888393        1.35643909677772     
   7.02080786122924        5.07908237269343        3.45611418275545     
  8.979161685658849E-002   3.05744340992830        5.90260275903306     
   5.83770656522602        4.74102357670156        6.07349694858722     
   3.86823832955559        4.91878427680158        3.52027279560832     
   3.86368319183059        3.24079004457001        5.42236011628925     
   1.32454228480673        5.27562237597598        4.60487345601871     
  7.489455213702513E-002   1.49987118328251        3.49339573610668     
   7.37215388040996        7.24469041667084        4.93527783640782     
   5.72424619754885        1.23280409613567        5.16996415748209     
   3.51116243879873        1.41093968786497        3.50061086330552     
   4.22324987424613        7.00090495285092        5.29403157453864     
   1.84311050312926       0.807592426663796        5.59183341601722     
  0.372540964598752        5.31025445337543        7.55134271845368     
   7.60177007546342        3.34227465582098        1.48793150939995     
   5.63506831740875        5.30807046844984        1.10009233514259     
   3.26551694978465        5.47931300929916        7.39674936416361     
   3.92141463843928        3.18045506689733        1.19283425635009     
   1.84197740513207        5.05714544938802        1.85551210095018     
   7.36794149664304       0.890707700401482        7.54300505146561     
  9.614476591312783E-002   7.29881988894316        1.45291752665065     
   5.77480056154951        1.04092289896526        1.73278131916252     
   4.17449042181358        1.08761127652401        7.27254401917716     
   3.69406573551752        7.32233973648508        1.31994259358471     
   1.96506657323724        1.49617483379059       0.887470562944288     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.413736377901     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.173418263089664      -0.473477757162152      -0.653424029561030     
 -0.140400663336323       0.860235578298943       0.804930368961043     
 -0.268342838642782       0.260484341889695      -0.470327200376437     
  0.575209847734508      -0.588725790978397       0.268831242741064     
 -6.407703836712522E-002 -1.757164301749404E-002   1.72590511396716     
  0.308791510337070      -0.442354293341003       -1.48640733305353     
 -0.971091755961652       0.426147675616181      -0.634779405315308     
 -3.061014826293073E-002  0.361620447298137      -0.947720358118582     
  0.647892353402083      -6.056964962670950E-002  0.418101222593578     
 -0.145723168375241        4.23339549176957        1.69872043153003     
   1.63076735717631       0.624399162905558      -5.784031783504814E-002
  0.289694625309274      -0.760326157197177      -0.748053346313728     
  0.170087061163764       -1.25557029515517        1.52268111597703     
  0.167186967430229      -6.025429443653516E-002  -1.90399064414230     
 -0.516391909425403      -0.431194437944520      -0.218387216317578     
   3.12951318552972        1.51701576110265       0.753542688616876     
 -0.370297506491650      -0.164310770115570      -0.110678341691342     
 -0.418627258450667       0.154395335681458      -0.864647898067695     
 -4.094607029755822E-003   1.14219503019953      -0.370966753066059     
  0.954328144557998      -1.242548062144824E-002  -1.80150858026886     
  -1.08707013399527       -2.69864813308799       0.681101530862120     
   1.40375828395383      -9.029889371251293E-002  0.382823570183069     
  8.247093578296823E-002  0.372114689572446      -0.652665203639964     
  0.867429574718416      -0.845984230392115        1.37627119871402     
 -0.315926181715527        1.39140613005961      -0.368617559505969     
 -0.141977383558794      -0.434977046310413      -0.167444799015012     
 -0.362556081645217      -0.503421427597982      -0.148225729395531     
 -0.272634600333413      -0.233160090465437       0.176456644382414     
  -1.03140338923478        1.45111003647889       -1.12110797849907     
 -2.013334811268057E-002 -0.747569347358732      -0.363989488697161     
 -0.335068632584885       0.437981305968357       0.129359764661805     
  0.628318656957792       -1.16357808473657       9.132284137411230E-002
 -0.120028127839598       0.657395359295920       0.714137211764760     
  0.191488001816830      -8.888746883270567E-002 -0.432528067203877     
 -8.528812741030851E-002 -0.329648742557314      -0.166278260075961     
  1.374638270367576E-002 -0.423815232250541      -7.771089521097453E-002
 -0.612957327502368       0.553048030268230       0.340584981767456     
 -0.194534281071958      -0.103478673223012        1.29384368122604     
 -0.760601350696596       -2.09673754811117       0.767340872442723     
  -2.62253270847281      -0.435070922217220       0.595626070406796     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.1085403562958        5.25076600278061       -11.1945058336329     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.64437688067505        8.65668095085670       0.905007335295621     
**************************************************
     Configuration num.    503
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.351587259435071E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91629576743761       1.374761008828932E-003  0.237729047855374     
  3.888689266556606E-002   7.91691015794766      -0.140010276591459     
 -1.630313560045949E-002 -1.674802922343147E-002   8.02428768999396     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.68916520013114        3.06473314105628        3.51216510814425     
   1.81441936048343        3.12918140805707        3.47515736564788     
   5.67775518425763        7.18038299927830        3.44118252736264     
   5.73410776161437        3.04477268717832        7.59513711647605     
   1.70394438592298        7.16709102252236        3.17370152725020     
   1.76481402145728        3.53877323461124        7.76499060620809     
   5.73168610375609        7.03914742031746        7.49750515581177     
   1.84744633412453        7.24440771688823        7.42344161313196     
   7.54712150259365        5.03264989830907        5.38794507936257     
   3.93401655250737        4.96629209899633        5.40335018449970     
   7.55329424536100        1.10365564782670        5.62081751248778     
   3.75093602050390        1.17459273609758        5.48671583275758     
   7.62244878031116        5.35411466111850        1.49382604674705     
   3.78391241010274        5.20908298070834        1.64468232015837     
   7.79851337947869        1.36368180146167        1.61276305624129     
   3.68426230612914        1.21316199383890        1.37545070273289     
   7.06965179105571        5.13814209964425        3.43101171629427     
  1.209587961780117E-002   3.03232554453881        5.91137313152992     
   5.83833593468883        4.71961958748314        6.10377989096813     
   3.86893267101336        4.90607127507051        3.51120824676912     
   3.84085601261426        3.23348850954190        5.40178872086787     
   1.34850878435523        5.28387993306598        4.58512548196519     
  0.119227698905449        1.57345305097975        3.43324198700438     
   7.37116601439000        7.30098991854117        4.96749641317725     
   5.72802766150134        1.22666146740007        5.19920288847339     
   3.48292717714837        1.38054093976809        3.50365995225525     
   4.15213604287023        7.03674176175833        5.31365221648683     
   1.76284486490535       0.795443173272236        5.60124543309952     
  0.378551644945784        5.30822983016711        7.49712703634116     
   7.61377657196486        3.28399130355288        1.52030909305221     
   5.66605140171660        5.23159064258984        1.08570422092254     
   3.21075156288611        5.42168623955554        7.39451394304361     
   3.90635942531890        3.19660964691200        1.15551297894887     
   1.78616507109668        5.01196800728950        1.88991459004724     
   7.36748916579896       0.883854713326107        7.50732225060798     
  7.878801562186012E-002   7.28895872233042        1.48302018992565     
   5.77383459970864        1.04976652047405        1.72391586100475     
   4.16512667118326        1.13679600877727        7.32117745132667     
   3.70573592690629        7.37763547321150        1.34153928372340     
   1.92060636440396        1.48057376235491       0.903565345414749     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.201662514657     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.374188034375816E-002 -0.231136552773760      -0.730310183630768     
  0.113280770788871        1.03756838288156       0.753621443639922     
 -0.442973599974959       0.244273061738333      -0.380013075088236     
  0.562720222273393      -0.836268853478902       0.501922059903325     
 -3.484900053314782E-002 -0.106307235028667        1.90668450066194     
  0.343127671235027      -0.670288342453815       -1.41013600086315     
 -0.822191281376681       0.527327640216822      -0.667101108221871     
 -0.134607731812331       0.447021781105107       -1.07712757979883     
   1.15811193598009      -0.128165720129694       0.184190353214681     
 -0.525941067909850        4.09631977723605       0.842741995057435     
   2.16003829478762        1.69214149166010       0.403988188012831     
 -0.449151809522942      -0.543143905111461      -0.349179696767047     
  0.506129955841373       -1.42356375346477        1.28930075395966     
 -0.654695999928055      -0.364919925577387       -1.57339433825334     
 -0.578264205940498      -0.639500314145250      -0.166466566959901     
   2.03596749815489        2.77096523792792       0.347587652355117     
 -0.714308712330462      -0.411254049727994       0.301482861823942     
 -0.183689274548035       0.291213003840889       -1.04938064955601     
 -6.067244293132386E-002   1.61421900553786      -0.728159052728490     
   1.26209068594291       0.290282754602597      -8.718859563628570E-002
 -0.922390824955028       -2.73410792093817       0.632278711485591     
  0.706688225874147      -0.144679216581818       0.855597062455422     
 -0.583966629538072      -0.285601160755540      -0.107641291645719     
  0.720375628640343       -1.80642857130744       0.824423311962318     
 -4.542930292169491E-002   1.43224013154062      -0.645838669980200     
  0.203882177253366      -0.418796993588186      -0.241901375481849     
  1.012864924745049E-002 -0.771647131908833      -0.108114033452062     
 -0.119045960325730      -0.156676079207550       2.765033447625641E-002
  -1.35153440788752        1.46176245048294      -0.612719845823582     
 -0.144317260128470      -0.230947462279878      -0.524920346540102     
  0.180716775794689       0.895143135927514       3.806335127048911E-003
  0.894711092839559      -0.683428358970025      -0.346072474665086     
 -1.628588020049371E-002 -0.699997561482214       0.669584442475314     
  0.218507047988311       0.372524653968350      -0.861353412850837     
 -0.239988664402933      -0.557521721011791       0.227425716716367     
 -0.106578661501607      -0.191871469965899      -0.320731936069555     
 -0.546920169486819       0.447415727822831       0.472391403365904     
 -0.249990405541481      -0.478296797747820       0.713261110293055     
 -0.620180859001877       -2.47569451411134       0.272924779720667     
  -1.48201695586635      -0.646158383682507       0.788170166704297     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.53115838175954        23.4461769713793       -7.73296867590962     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.55911891548303        7.69548424502362      -0.768281787781269     
**************************************************
     Configuration num.    504
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.351587259435071E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92040787382644       2.674822872717926E-003  0.254315215259488     
  3.883187561378502E-002   7.90829193506362      -0.133582768091625     
 -1.629563547596007E-002 -1.674032442925250E-002   8.02059618192122     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.68540265808537        3.07112868655080        3.52850844362387     
   1.81194966651312        3.14787721793908        3.47300814159064     
   5.69063014002805        7.16794669664685        3.45947498560769     
   5.74261137040024        3.04410310028364        7.60757568254782     
   1.70112901356464        7.17045203178409        3.17047372429998     
   1.76183997425638        3.53114196190149        7.76546151276768     
   5.72926561530706        7.04020011578760        7.53011067278821     
   1.85447435953646        7.23823493613027        7.40998011146505     
   7.56357174610735        5.01077371178501        5.42958877278913     
   3.93326012475450        4.97143069090355        5.46210472017573     
   7.54431676953861        1.08797051587009        5.60932283971462     
   3.76742302320395        1.15550842593361        5.49211792216637     
   7.63025618432245        5.34034607778340        1.50787680435408     
   3.81837652084308        5.21436199839693        1.64122630936987     
   7.81584597894693        1.36896068744689        1.61972564189644     
   3.70950278517039        1.22523588851985        1.39517835749793     
   7.10946783942757        5.19497757717403        3.40166116276980     
   7.85662871853765        3.01103684664681        6.16238706798057     
   5.83666686201143        4.72291096519076        6.11964580552055     
   3.88561341023345        4.89344733069460        3.49868726257455     
   3.80335771385298        3.18723191722617        5.38577158006527     
   1.37850878122522        5.29223774667889        4.57691759183336     
  0.153867838972575        1.64644304531658        3.37227132396357     
   7.38665508300742        7.33525727895028        5.00694117746165     
   5.72605492290333        1.24224399655503        5.21798678027484     
   3.45891628792935        1.33791023527426        3.50447164145971     
   4.07909905055485        7.05914582159607        5.32832500750960     
   1.68296271901735       0.779132181496238        5.61623957992893     
  0.362182192088655        5.32522826704623        7.43859209859041     
   7.62847500551608        3.21865997475908        1.54367574538089     
   5.70490248146147        5.16438249886588        1.06666866978867     
   3.16963913067552        5.35454408029417        7.38468732467077     
   3.89169060074044        3.20934487063372        1.13001357589483     
   1.73928039497918        4.97101711787309        1.91113592619739     
   7.36246769608753       0.865265355875345        7.47759222995845     
  6.145195469880279E-002   7.28058877746743        1.50792276748309     
   5.76558842148146        1.06645463179005        1.72473348477321     
   4.15238712101316        1.17492290619776        7.38091667066579     
   3.71114491065518        7.38741021873523        1.36941663276388     
   1.85495572500445        1.45617849076009       0.926355934685215     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.083730769096     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.954288587467918E-002 -7.596440966533020E-002 -0.675481342033411     
  0.507071408162233        1.10187410715167       0.786036177850907     
 -0.488970010532868       0.260936555477184      -0.321346252201740     
  0.605716939386385      -0.964778710284580       0.451466977219543     
  4.449111315342096E-002 -0.189805015386931        1.91151496949699     
  0.130191388020822      -0.913852576188800       -1.32169164417609     
 -0.538712354916318       0.576592722941736      -0.638226213715891     
 -0.324837801821057       0.511229219884631       -1.07711400080169     
   1.38803682883354      -4.974424224551326E-002  7.592907676561197E-002
 -0.876611423009484        2.81820794725355       3.854798959087483E-002
   2.55258348731087        2.86381711376005       0.989838870508720     
 -0.854283265841021      -0.192207455517775      -5.589745465871063E-002
  0.722242445312213       -1.36501887699729       0.979192779411428     
 -0.992260642365770      -0.507971815883939       -1.48722619004336     
 -0.722201560197047       -1.11228334337713      -9.410127777374114E-002
   1.11244043416986        2.89903673571852       0.114935308230636     
 -0.935604387829807      -0.663932069608218       0.713029395317872     
  0.129434595332141       0.533260722654239       -1.10126782455964     
 -0.159822880724940        1.76780862737424      -0.901498291862729     
   1.44767617677430       0.379935716493590       0.614620286659170     
 -0.687229287032792       -1.59014504271982       0.641441042126923     
  0.240181548058498      -0.238916395013538        1.16934812889530     
  -1.18701210916627      -0.987693511639692       0.509020483122401     
  0.302566063691290       -2.96335385249085       7.745102263620203E-002
  4.858356111359196E-002   1.19932190652484      -0.840267933969452     
  0.369533288965961      -0.323158074936774      -0.429471091920949     
  0.273890802690463      -0.827247050512538       6.322971084369441E-002
  0.101680117531340      -6.991723249538008E-002 -0.147772145775031     
  -1.34010242567515        1.22645581184304      -0.200819024608520     
 -0.313872521469272       0.453330705314925      -0.766347509226739     
  0.202259624308207        1.18296521703357      -1.596297075633063E-002
   1.17739454771589      -0.181478126091434      -0.329571045725992     
 -0.122057299392495      -0.900643158617172       0.924589095263722     
  0.285368024859799       0.717462734712703       -1.28618729956723     
 -0.399091720272171      -0.656726726999311       0.550332002721743     
 -0.207343560807528       0.138268944035776      -0.514874922139947     
 -0.245296441218115       0.347121957083037       0.574992947764288     
 -0.293542053435788      -0.820166105288580       0.237186151972052     
 -0.462486909537473       -2.82226739988553       6.764088166049717E-002
 -0.467002338438536      -0.571204522955915       0.736985638812536     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.62582075474446        28.9225172768557       -11.0040030723705     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.48934440990879        8.73715560228659       -2.74199215864876     
**************************************************
     Configuration num.    505
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.351587259435071E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92521560900293       4.182809286850817E-003  0.270878671558431     
  3.879315932188652E-002   7.90148696638233      -0.130845060090378     
 -1.628954103230973E-002 -1.673406367530037E-002   8.01759654000141     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.68323651320679        3.07772414581724        3.54347425734981     
   1.80902138409518        3.16976253645359        3.47085877942502     
   5.70400064483283        7.15813097217681        3.47398235085020     
   5.75224037440664        3.04120682491468        7.62047475301089     
   1.69776831428231        7.17515391010183        3.16677864360151     
   1.75806503030187        3.52426442148930        7.76267961900859     
   5.72536170960255        7.04480413792393        7.55910957614921     
   1.86037222169262        7.23693211920743        7.39299096887792     
   7.58856150953864        4.99139682143470        5.47026714751643     
   3.92910272653977        4.98955633824780        5.52172814716673     
   7.54816956845630        1.08526864293033        5.60451369237158     
   3.78007245941084        1.13901525800825        5.49785944125038     
   7.64006569112626        5.32226862630249        1.52399344198633     
   3.84619173488213        5.21963858342264        1.62782145465661     
   7.82693961918985        1.36957181829444        1.62173993443122     
   3.74193943222691        1.25040832251461        1.41721810520197     
   7.13358201671354        5.24630023782864        3.37423102509567     
   7.79305693587362        2.99449586582544        6.15638349070941     
   5.83299743537495        4.75637990338346        6.12203837948161     
   3.92311924941343        4.88540464788895        3.49595415804703     
   3.75410249348073        3.11669224426771        5.37988055296522     
   1.40889781019867        5.30308530277517        4.58620475324453     
  0.171208273940030        1.70674263456371        3.32236961892636     
   7.40679239247397        7.32804693250222        5.04272777503083     
   5.71285913031246        1.27854672331781        5.22577917367866     
   3.43975369817501        1.29243592030058        3.49990540564220     
   4.00517101704105        7.06688863406640        5.34097838232756     
   1.60730154061362       0.757706086843230        5.62793249296502     
  0.326570653923017        5.35979480585911        7.37810175046140     
   7.64084370586807        3.16473665730791        1.55345765978059     
   5.74380227797448        5.11721663525342        1.04859416734659     
   3.14901679634007        5.29172104351870        7.36431158224693     
   3.87469933225133        3.21501245545166        1.11670583500628     
   1.70333684537588        4.93899486135645        1.91345021634020     
   7.35164089314018       0.839685531864127        7.45670085165175     
  4.391721370672561E-002   7.27575832597510        1.51906097654582     
   5.75696331702811        1.09116145609735        1.73570357094296     
   4.13652106632258        1.20413764015778        7.44819492044396     
   3.71026300162529        7.34998887403753        1.39820826865217     
   1.78069649824771        1.42967720542933       0.956426905871688     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.171258474613     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.615939992012359E-002  5.118963678269729E-002 -0.543077538422749     
  0.934265316649849        1.02533679239336       0.857448420551651     
 -0.528826529984925       0.281779201004378      -0.238256819711824     
  0.572998610571268      -0.880618512735183       0.197090108796171     
  0.105581442693685      -0.205076256237801        1.82802860333436     
 -0.117076166770349       -1.10053785103221       -1.22779810845762     
 -0.251493663189381       0.505007197552414      -0.624189854733078     
 -0.452057615405331       0.480671478825117      -0.967896419508188     
   1.29645548080888       0.232296599046397       0.115668511885017     
  -1.15364844995964        1.39838630829177      -0.717023284417373     
   2.46319483772726        3.00206561356373        1.13600532775952     
  -1.07920879456030       0.102860391523194       6.235887489266333E-002
  0.820414492517036       -1.12688355027061       0.587242875240039     
  -1.02683400244958      -0.538485656701144       -1.24195744649417     
  -1.01466352487673       -1.69376667105418       4.206184559100875E-002
  0.343856539995385        1.69513213925778       9.919047315236021E-002
 -0.944253203897939      -0.968149996619683        1.00852058190715     
  0.427144433701770       0.795383336403099       -1.04638060901804     
 -6.484793037812271E-002   1.53618659288000      -0.845339529193867     
   1.42281926153674       0.382492439142695       0.856218134487358     
 -0.464387010155918      -0.213532229518838       0.690521407306276     
 -7.429502263364918E-002 -0.410982062676562        1.24326837801577     
  -1.56903002228008       -1.51800301010289       0.981275144359251     
 -0.153466641453319       -3.14244684989624      -0.338810885893212     
  0.316876613837225       0.725721488650220      -0.857150475254008     
  0.379487407989509      -0.162034347121783      -0.666333464834599     
  0.480003344706575      -0.637226242952167       0.234775119220665     
  0.373468184932198       8.539178841208520E-002 -0.302500052199444     
  -1.08418954133962       0.800108057197360       0.190832632380218     
 -0.493218781123910        1.30606051651052       -1.03264639165000     
  0.125711072141334        1.28786821537913       4.543175456646440E-002
   1.20433824908267       0.262196004793609      -0.177037921577341     
 -0.185549359856306      -0.901798315410602        1.10518534068715     
  0.261744509289295       0.925782463920989       -1.52972405331686     
 -0.479920281464977      -0.540617378962894       0.896002047792615     
 -0.289690359499682       0.276195776737930      -0.624181810019052     
  8.996645614988232E-002  0.269672888671156       0.638067977581031     
 -0.293604960124596       -1.08507091718983      -0.117705891256222     
 -0.279700429628616       -1.90433687531370      -0.158811567203486     
  0.461805738674105      -0.381910926814297       0.466297686297290     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.26964041966832        24.6623414747022       -10.9078380537850     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.73956823962759        10.1625659231261       -4.83424574844095     
**************************************************
     Configuration num.    506
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.351587259435071E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02177985169465       0.388095106066124       0.264992128827791     
  3.798369528316849E-002   7.77491334047859      -3.573221703343455E-002
 -1.619491515545226E-002 -1.663685556801031E-002   7.97102235465272     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03174956407255        3.60195226279298        3.80112281073543     
   1.87519717057310        3.85679730214667        3.65005739259717     
   5.63950699265052        7.46033129303487        3.58042681152976     
   5.62683175752548        3.53171691280249        7.73549257571563     
   1.59952844984977        7.69193568111857        3.54842678467849     
   1.63200689810448        3.30390748164797        7.52362208099506     
   5.74797091810239        7.41159303598334        7.56186064977269     
   1.77724638341885        7.16759710935602        7.31005587652365     
   7.80498134158484        5.76004150836812        5.87786281508148     
   3.85560578953765        5.58657464286558        5.45821853431269     
   7.72607142402940        1.87628010604625        5.77643080658284     
   3.75016294562915        1.63411131194838        5.57885373656522     
   7.76689289702574        5.74468565179679        1.92207710186073     
   3.70818286232293        5.58371616574674        1.50029806126814     
   7.89871333844196        1.76860006339413        1.67049056689542     
   3.86612683033665        1.65345694378839        1.72409234114649     
   7.44350512196316        5.48490771612148        3.74411665315078     
  1.439454538881978E-002   3.43758664409001        5.67463929340917     
   5.82585064298144        5.52074871895456        5.82744239983406     
   4.22207550096873        5.61867865806611        3.61168427985294     
   3.52709352849860        3.63021381372138        5.69417283261334     
   1.77124091066783        5.69229694128749        5.17071984315675     
   7.98119537511422        2.27881589024901        3.89493365701363     
   7.59064634984709        7.78663739466176        5.63287267828474     
   5.78960271789553        1.80771182852716        5.74567899048849     
   3.30742635631532        1.74201512310064        3.48402677106256     
   3.73014500026878        7.52412806424938        5.69068048196065     
   1.67118139040667        1.34541432161169        5.91784688083961     
   7.88632301041379        6.06376824489576        7.93174870519115     
  0.287779181713796        3.30708641070765        1.55948993097467     
   5.62144809458304        5.35186943069603        1.08525244768391     
   3.44346427969723        5.37581070190756        7.56994614175535     
   3.39371029940301        3.58143062225149        1.69059784130513     
   1.84328862378298        5.73626793909291        2.06595476201728     
   7.63162521148603        1.73178057039937        7.82270071540954     
   7.33328708602072        7.57859146557936        2.29522699385273     
   5.90670215751114        2.15568108354478        1.98763408369633     
   3.90083769644599        1.67065746479362        7.61908989281312     
   4.16898413579021        7.42583105125041        1.53070769416569     
   1.43273476642655        1.01008075584394        1.28905284207585     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.028783092348     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.609347277129261       0.516275558559810      -4.322201775420426E-002
 -0.245781041517323       -1.06500976404652      -0.737970912707066     
 -0.457966096164492       0.243582504814528        1.49671348527924     
 -0.503572649320872      -0.456716909087918      -0.489429475248099     
  0.113319572912383      -0.483955143311442       0.226974950452320     
   1.07602782993451      -0.204465997126856       0.415336277192377     
 -0.138566279576281       0.217847495414368       1.284785830605763E-002
  7.930329144570178E-002  0.790586083250390       0.369642605763209     
 -0.443910487311083       0.205699560861719       -1.01501946249501     
 -0.699394099422898      -0.879952802676431        1.71842144325083     
  0.543011908618521       0.153047477587704       0.978108538502672     
 -0.608179758015118        1.16340431656680       0.716798227685983     
  0.506101688278459      -0.816502238947571       -1.10532248249253     
  0.466726749591378       -1.37015221940879        1.05954864823557     
  -7.29436763554450        2.18138275449088        2.15814371961583     
 -0.532676769412988       0.718415945849964       -1.96212710328911     
  0.144247559982159      -9.006366564534087E-002  0.251909200109659     
 -0.339738658122922       0.169919486196164       0.722248351772774     
 -0.252564191350873       0.162841253193583        1.01234807358907     
 -0.194257782355063      -0.628602738256339      -0.787552392051723     
  0.375843408321155      -0.510898534073119      -0.984835447777033     
 -0.407772010042309       0.419466684332904       0.346384652430386     
  0.709541734565743       -1.37469156466081      -4.180396968897773E-002
  0.505448477334403       -1.32681818194170      -0.294393245010657     
 -6.203248453031941E-002  0.811643462672961      -0.960570231690253     
  0.199640400141838       -1.10529671157965        1.67849204437300     
   1.02804593215546      -0.919662741910272      -0.447305679350326     
 -0.207434229246355       0.122405323874587      -0.573332596639802     
  0.861130695175863      -0.102051820648451      -0.326945244660069     
 -0.432492302970317        1.34601410113882      -0.932300448981099     
  0.210439477346668       0.351354350524214        1.01326035760524     
 -0.695447061063718       0.622924958792884      -0.544619173743583     
  0.213597653017445      -6.109248567045685E-002 -0.589642330460549     
  7.651284925667894E-003  0.634564340199346      -0.484045875499936     
 -0.974360328353184      -4.828814794064833E-002  -1.10347166919462     
   1.55469570181135        1.03234295725079       -1.52859632285490     
 -0.174231788401328      -0.239353858481852      -0.397533873478715     
  0.190271548007341       0.135331773949486        1.26557589896180     
 -0.192681144048179        1.57741345186015       0.166356613747656     
   6.69825274844185       -1.93593685427108      -0.271158966213301     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.9722410737368        16.0351681662097        15.0621397623940     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -34.9172144148285        9.90201893548398       -23.2216619382577     
**************************************************
     Configuration num.    507
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.184370712207235E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02666844928490       0.394971331798166       0.260913180975607     
  3.794693819939270E-002   7.77393356071322      -1.991286542078376E-002
 -1.620482297131443E-002 -1.664703375665678E-002   7.97589891133472     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03265430405337        3.62040081068888        3.79945426600857     
   1.87909114242063        3.85456785452096        3.64766487375669     
   5.62770909438261        7.47412452450585        3.58589315234348     
   5.63295191012203        3.54588299032357        7.75299616287426     
   1.60096961264912        7.68199324157682        3.55325384258985     
   1.63731820887350        3.30411268862535        7.53756336601047     
   5.72112935950393        7.43686491143805        7.58961614165660     
   1.78875247754850        7.16673473781599        7.33388444909469     
   7.82054178246046        5.79176253272214        5.88228307093038     
   3.82887602823129        5.55098487256896        5.49056513859832     
   7.75154401664126        1.88804519197833        5.80468067933053     
   3.76569589914535        1.61674369984047        5.60443556327138     
   7.76478713969200        5.76559245639079        1.95572759051514     
   3.74037647775881        5.58018937504024        1.49615591528964     
   7.90549598687568        1.76986825239136        1.67301279754051     
   3.88056889057461        1.67684206368776        1.74123495392706     
   7.45768569558654        5.45978501190342        3.73191410877014     
   7.97647180196093        3.79151116441925        5.89763261514248     
   5.84626179403604        5.58528413750708        5.83267971941886     
   4.21065698366175        5.65949798256928        3.68402585068475     
   3.50848177456586        3.65325959700405        5.69392333400146     
   1.79152351153931        5.67609382340992        5.16053007254721     
   7.99118438734148        2.30508060897358        3.92000741336530     
   7.58429598555577        7.74733888859383        5.64591965300919     
   5.90751571537470        1.81852085129389        5.72493508224822     
   3.32392721582659        1.76231632926053        3.53134106139985     
   3.76352777988009        7.50641935240456        5.73239791934552     
   1.68682452789126        1.34940248732871        5.93162001046042     
   7.90931625082800        6.07846345184773        7.93110474268831     
  0.301462834993091        3.31306536555696        1.58710983766761     
   5.61224984847764        5.30472784780616        1.11998729137520     
   3.40552640560747        5.46740477717528        7.53132450423612     
   3.37615758514794        3.59971641740730        1.71887125830333     
   1.81470198400499        5.71503447361088        2.04450933528400     
   7.63123102995136        1.72869527355645        7.86713496734296     
   7.33366020150614        7.57170224213873        2.29210385267903     
   5.99578246365095        2.17195568161696        1.97577967182219     
   3.93535827419926        1.64527399975792        7.59262080274656     
   4.14846377185638        7.45435805341079        1.56302924706741     
   1.44436605549843        1.03226759147414        1.32647378220621     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.811232990629     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.374994778473277       0.283000412746112       0.157322297328848     
 -0.505689399449919       -1.19429660047253      -0.752938728234621     
 -0.318891305684070       0.305586157358729        1.82434106436297     
 -9.719151919554052E-002 -0.707973813044849      -0.828190563951974     
  0.137172442092069      -0.393989760865519       0.248737867235530     
  0.677619360730725      -0.108389339214398       0.421953652386872     
  0.180370066425781       5.355201796526401E-002 -0.291310169911438     
 -0.233041492820173       0.957444605454930       0.486647281690823     
 -0.529610162246305      -0.267732778561921      -0.896723474661729     
 -0.268178541245011      -0.115616074269409        1.78773418228754     
  0.917034707515803      -0.357376276046692       0.467515978283386     
 -0.544355918406767        1.24026018089952       0.309022818007598     
  0.966766912218132       -1.13845690362937       -1.90827982366139     
 -0.523870167364832       -1.08494430545437        1.27664563884051     
  -6.98485592829194        2.30827433131871        2.54943682324357     
 -0.546267958719407       0.587118163816260       -1.58608956474956     
  1.195134006126139E-002  0.165391159867581       0.695172120985075     
 -2.780275096299328E-002  0.959829086614603        1.31584670048037     
 -0.668109501033048      -0.134917868129956        1.06001284706693     
 -0.198498578637018      -0.813097323063756      -0.693890062267690     
  0.563195809540607      -0.808470745404984      -0.672892037558385     
 -0.557440141742372       0.558379550709959       0.411475386644949     
  0.822830420072612       -1.69995443963054      -0.193113047010813     
  0.791928345836666      -0.575328511828568      -0.295017430556143     
  -1.36915485122743       0.869805219848086      -0.721744709428909     
  0.438596598863960       -1.19165773229798        1.36756173889988     
  0.894675668839934      -0.841294223616955      -0.540717462674990     
 -0.462067252643320       0.126112769641112      -0.434579244610632     
  0.640329835238347      -0.280698544453096      -6.379931087509326E-002
 -0.391606247277234        1.28612624040414       -1.16961996886224     
  0.376820882605306       0.695110738110109       0.984355727648239     
 -0.172811426818893      -2.556479190002988E-003 -0.695709819895545     
  0.543462917099407      -0.159843570372967      -0.937171647384180     
  0.295323843287817       0.852089761974192      -0.370741024201111     
 -0.889336504242608      -1.485082104025376E-003  -1.89998526528926     
   1.37095354996867        1.17153745710386       -1.31959252937337     
  -1.14817251192889      -0.187649077525392      -0.316022785197109     
  0.226701629835884       0.433095350947900        1.36711041670784     
  2.639366546131196E-002   1.17284857995061       0.168695249200705     
   6.89196994821393       -1.96287704363998      -0.317712421215564     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.4853054707410        21.6076453982131        16.7163587673238     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -36.0675748553664        10.0130963968214       -20.8051276090423     
**************************************************
     Configuration num.    508
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.184370712207235E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12423823890997       0.125174174921993       0.188531580763962     
  3.872703559324906E-002   7.91938397467491      -5.496661264794943E-002
 -1.606091518949702E-002 -1.649919889867864E-002   7.90506852180185     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94494233265047        4.27933661643427        4.28694170473291     
   2.92119633711577        4.29533866260156        4.28056262896177     
   6.99123406675580       0.386569060055110        4.28243308292345     
   7.13671648507470        4.23062714363150       0.211596368171849     
   2.79846272246577       0.414458001215267        4.19479860828695     
   3.09706518159453        4.39573437873675       0.214998215933125     
   7.21084969337298       0.336559704335286       0.257514425369816     
   3.12132221419399       0.455051012754676       0.188101266172217     
   1.05765883282113        6.08037596633952        6.01433660311574     
   5.01320650707798        6.31708345368093        6.27469671842911     
  0.999390919446719        2.26555412280493        6.15467211434093     
   5.20738463908850        2.38873086896707        6.22250307973031     
  0.796810704621167        6.22993380922942        2.06580176016704     
   5.04559162434557        6.35868324093336        2.06488227551647     
   1.04739932532813        2.37119729738929        2.09659019986715     
   5.15976019631926        2.46361775481097        2.25615385176472     
   1.06687850061816        6.36126877726422        3.93445586742555     
   1.02173110877001        4.21004403048311        6.10496948186433     
   7.00606373862353        6.08649224968741        5.63113724252474     
   4.52517204183432        6.71366685062651        4.19035078883577     
   4.95683683814863        4.24026363028741        5.80347461077516     
   2.94057483537281        6.15160097004758        6.41436163288574     
  0.672588697507126        2.33332113050771        4.07269707949822     
  0.665451348322543       0.289000017983481        6.01298872802966     
   7.24127073347591        2.45289433599948        6.69450622035824     
   5.23754209052540        2.02318079585416        4.19365748788443     
   5.12467092210327       0.276758016844288        6.62200868881869     
   2.89548192871262        2.14053597099585        5.87091031882620     
  0.676879523522277        6.40831874525354       0.129150577595980     
   1.21600603201396        4.27221267916199        2.17501386464487     
   6.85630983729989        6.34439515507048        2.62523544165064     
   5.63386862745824        6.07372031869740       0.167468575214199     
   5.04331960464482        4.51598304336673        2.55199747992802     
   3.23093720445461        6.45236415208126        1.22635377308609     
   1.30985931800586        2.54535068412496       0.335247760547508     
  0.884330535964576       0.517794176672555        2.03098483261786     
   6.98107885550296        2.73619423601436        2.27698816023146     
   4.67382971929514        2.60266820561077       0.215759324399538     
   5.15151382196643       0.272865036590610        1.78473058794361     
   3.11351261764613        2.23062511039244        2.54079565142406     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.602853986828     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.395797859969249       0.288911240884676       -1.20397893498117     
  0.430514964456085      -0.378966713365577      -0.831309761897201     
  0.377518702474517       -1.04080387913722      -0.346282308792439     
  0.546543234191929        1.24583679017075        1.24073099206105     
  0.180766493470557       9.323880295309096E-002 -0.623353109796315     
 -0.794668619522430      -0.450823301297958       0.281710285477974     
 -0.626475494368965      -0.291085437721614       0.538817559845414     
  3.876281948983420E-002  0.891885159593377       0.330542948141047     
  -1.54765512541860        1.57077926603574       3.189641877120166E-002
  0.551899461590147      -0.395456210495460       -1.92346551680308     
  0.235426576783548      -0.477973728013779      -0.590110727169656     
  -1.55884980208950       -1.36092821790319      -0.279074389645086     
 -4.210386199204721E-002  9.235645737290765E-002 -6.475946393632784E-002
  0.162984074069897       0.453594125749655       0.672683078299147     
 -0.374613074521486       0.230598397923974        2.33901194954526     
  -2.17621895857014      -0.616115750202237       0.183769886905694     
   1.22600267355933       5.467895931718745E-002 -0.304656365658708     
  0.363247369472680      -0.179518345564791       4.495985162291742E-004
  0.158036212892487        1.04411502981356        1.22972588684646     
 -0.220852046670576      -0.174886702961004      -2.826781954709712E-002
 -0.268942971165082       0.915118195906396       0.471057273401292     
  0.435232535302073       0.304794286941527      -0.532831658668436     
 -4.434694073874960E-002 -8.184233557338512E-002 -0.200712831548068     
  0.620902683754584       1.261335911268413E-002  0.123484101779626     
  -1.03934710846191      -0.223381136604055      -0.504956765148913     
  0.683553733542937      -3.477972742942764E-002   1.05196563852514     
  0.310077213970686       0.722901235258766      -0.336180309778107     
 -0.206410562774653       0.104712608700552       3.143269671560295E-002
 -0.560889523427416      -0.895870604026128       0.542972904491747     
  0.150022512415960        1.55689537815011       5.001046311722101E-002
   2.13918785298430       9.500949038275056E-002  9.235525979942234E-002
 -9.091792368100527E-003 -0.857951821684943      -0.247859534979854     
  -1.26652732817831      -0.366078448621530      -0.168333242401493     
 -0.298862095884873      -0.764323192738844        2.15479555763655     
  0.256517548377400      -0.459637504745300       -1.75111250321678     
 -0.259500879342080       -1.59022819751521       5.072849171338177E-002
   1.17355480607494      -0.425406741702553       -1.55183196709023     
  0.805308473261637       0.466893746023295       0.184708761527986     
  0.125079135189790       0.718464164669187      -3.226388366914350E-002
 -7.735085278852707E-002  0.198757698512700      -8.078827376139558E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -63.7291925735589       -29.5315229987331       -25.3284152154466     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.2884296626382        16.5289878410398       -15.5732508045899     
**************************************************
     Configuration num.    509
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.184370712207235E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97082437954921      -3.914213886733862E-002 -0.186756410450861     
  3.886136990299491E-002   8.04697948356861       0.186352372605503     
 -1.606647303285087E-002 -1.650490840898591E-002   7.90780405288019     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.26261305739570        4.06458346192920        4.02638926819995     
   2.94816677113294        4.22047312086877        4.31402164899942     
   6.82774586720974       0.269099337910586        3.94251126367979     
   6.99432885613680        4.42599387551893      -1.696188820937186E-002
   2.87928249682803       0.337052047835712        4.13611984771972     
   3.09671972307693        4.60468669766486       0.419162992746795     
   7.17660677512800       0.316875392879387      -5.415029849082371E-002
   3.10135244660803       0.537042578420261       9.886551140306139E-002
  0.874938473429766        6.14361063883521        6.11879515901950     
   4.93242278609616        6.32489809481294        5.85026342513187     
   1.07009994046128        2.23675246167301        6.21313933180518     
   5.00430084356033        2.33351967818724        5.97330214926640     
  0.872913922228045        6.35537015063971        2.37047473542740     
   4.96028672552422        6.52529744192544        2.15528423838752     
   1.03523502724649        2.35074179773293        2.18206962974005     
   4.93858055165507        2.27012234447189        2.22342943022869     
   1.06672674685933        6.00449271393489        4.20506017792216     
  0.853213313750024        4.22046196144515        6.45681287479006     
   6.90356076340707        6.23361143858335        5.76848849643511     
   4.63591613139976        6.74183915562708        3.97751378253405     
   5.04984926217104        4.11927515471635        5.25890770678479     
   3.17381953677453        6.02213797834200        6.11853630297066     
   1.02476073444505        2.57231454977023        4.16131664001514     
  0.754844595084518       0.229458989421692        5.88771674639293     
   6.94178510911964        2.13602984617915        5.85178166855197     
   5.08247632179810        1.75697940191160        4.01507449160750     
   4.90605940913314       0.357798958120279        6.45158350846520     
   2.93327840196096        2.10352362633405        5.82453049785643     
  0.583706754075522        6.74787543453010       0.294388591248275     
   1.44579112137028        4.38666796770401        2.18247112599474     
   6.83449332098550        5.89636088904445        2.44777043132294     
   5.27026926623906        6.03360512996124       0.181120694266215     
   4.52425683088808        4.07572733987573        2.32526452682733     
   3.10456801207812        6.77090016970269        1.78375266105849     
   1.08925984736253        1.90216101267581       0.210202593920148     
  0.508822312858913       0.250751137231230        2.41061025063376     
   7.26235476267678        2.79608403601937        1.74864236768552     
   4.42479584125368        2.78806342973304        7.62251404983597     
   5.53035924545818       0.552465114870789        1.77292983716149     
   2.92758753021608        1.77332448618533        2.21553904925155     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.983981638179     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.57916744404827        1.19759361249265      -0.438654690141576     
 -2.393146815806136E-002  0.395240315887318       -1.03205513048466     
   1.08070674125692       -1.23358949180254       0.411987095447008     
 -0.306358390024520       0.469684650755918       0.930176023653696     
 -0.907089953368252      -0.242756787095943      -0.266409654446006     
 -8.520913291407552E-002  0.364684678448929       5.377207302400457E-002
  -1.54022787268160       0.875874498922685      -0.141138394457235     
  0.137518991465341      -0.159981239462192      -0.194318806888733     
  0.381805593548296        2.08981647875856       0.814888230663546     
   2.01339378237783      -0.347563257383533        1.27871211714385     
  -1.37528451814665      -0.564619896286328       -1.01676337114522     
 -0.382748562002842       -1.28149844352182       -1.39005693844877     
 -0.493279910991415       0.252251570821029      -0.804767535325056     
   1.24635690125837      -0.936923028480472      -0.802680823816384     
  0.724058693525010      -0.678019485586822      -0.817556538994156     
  6.994085387606799E-003  0.427704702282904       -1.27228579293970     
  0.877821905420581      -4.415661038315654E-002 -0.403969511203848     
  0.362357670959814      -1.886175440373006E-002  0.174807046042257     
 -0.761159205280669      -0.219039156006963      -0.243901606260491     
  0.135860034644499       0.370038082978217       0.548747524967969     
  0.660077981606707      -0.162119049440715        1.04526243987181     
  -2.30723659815547       6.380638771753321E-002  0.578831701158505     
  2.311059004013574E-003 -0.447590927722633       5.166025302896401E-002
   1.20991760038856       0.108584368459674      -0.678996711841784     
  0.193539317637244       0.740439021748158       0.904502548281984     
 -0.603529242298097       0.357694286326728        1.23892691336723     
  0.106803034979444       0.485646165364094      -0.604464232573210     
  0.229468368794264       0.181519424235633      -0.426293641999001     
   1.48617519564514       -2.91936060695334       0.929434086437562     
  9.363380869542287E-002  0.581357195318249      -0.702493028312088     
  0.757041659541233       0.332872929420816      -0.468053560024144     
 -0.296729071458430      -0.332760063201560       9.397227245334926E-002
 -0.238649746328686       0.199389049075845       0.230146721082523     
 -0.720808742572655      -0.354194014746372       0.303399379264292     
  0.497399647964217       0.534442617794768      -4.036453702685828E-002
  0.364232172815961      -0.402825138954040       0.389142869238537     
  -1.78527617099402       0.257896182555898       0.418064065205139     
   1.28610997710129       0.273253272626887        1.82922229385460     
 -0.510983002123492      -0.448811206181043      -0.605654600734982     
  7.739914391927535E-002  0.218597422548219       8.908499058192729E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.32892455203593       -17.6220317699377       -16.7044371898690     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.52736296768366       -8.76029801399628        17.0630029601621     
**************************************************
     Configuration num.    510
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.184370712207235E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97241632837388      -4.732318236712395E-002 -0.193985607708442     
  3.887363874203638E-002   8.04731158308113       0.181084385843701     
 -1.609970878992436E-002 -1.653905113123818E-002   7.92416245674076     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.24529263979494        4.05407649266462        4.02283399685656     
   2.94386360091113        4.22315584528011        4.33160543673283     
   6.84135474131375       0.253016234270897        3.94414414804053     
   7.00024084525797        4.40904941430110      -9.428760162884402E-003
   2.90815881746426       0.342916392434835        4.13936384592913     
   3.09853547938245        4.59628796421766       0.417538326833487     
   7.16934461756957       0.308022329590145      -7.490868850912458E-002
   3.09446444521742       0.524018621385819       0.106868798775322     
  0.924271290331762        6.15847248059054        6.12672917637716     
   4.93622584135773        6.35054947417118        5.85473368636431     
   1.08651581013622        2.21557741960587        6.21407265205153     
   5.01914282583155        2.32483990902564        5.98524944733073     
  0.908800930330832        6.36384008009106        2.36330916247607     
   4.96775355667373        6.56071087796134        2.14843156912083     
   1.04981074984377        2.29649024089167        2.17531668407180     
   4.95507933600730        2.27472275206885        2.22795706263234     
   1.05377259430985        5.98693565144614        4.21071828717225     
  0.806318581236712        4.20176457069498        6.55105002438927     
   6.86934331656009        6.18976283193397        5.75617599151124     
   4.58578516017962        6.75203470800341        3.96284040239632     
   5.01842992172863        4.13063810922411        5.22308333232446     
   3.17798361446119        6.00958510972238        6.17237611366944     
   1.04522619638896        2.55740253408100        4.21843805108735     
  0.719512552303305       0.290467141617291        5.90801842076146     
   7.00681431979905        2.12510921591656        5.86154750973338     
   5.01759495281398        1.70762065476030        3.97581785493210     
   4.88802448991010       0.395381208067363        6.43055994680083     
   2.92882787631212        2.14778637632725        5.84259169942418     
  0.617679756876228        6.81936121865644       0.270763125998044     
   1.42281882301640        4.38317802866215        2.12390811615361     
   6.77651389344296        5.85000307016379        2.44612832486102     
   5.22230464125062        6.02825823721520       0.143391928930451     
   4.48557470640587        4.08106483270100        2.32399540670293     
   3.09602159210993        6.81619832512742        1.78052973358551     
   1.07589947469667        1.90772390748758       0.178902222923212     
  0.505377549974030       0.254234057840744        2.39761638447530     
   7.27299157719236        2.78551127584909        1.69372366307894     
   4.41518177589577        2.81316645333880        7.62860547033524     
   5.49718537306468       0.504564317586734        1.74837840995230     
   2.99303251712179        1.78097377167361        2.18213371488410     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.543160121124     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.32271362284714        1.27559647442609      -0.288226547932876     
 -6.264695548994348E-002  0.416910228075408       -1.20714270214582     
  0.864559095683121       -1.15509856346125       0.354632798714474     
 -0.409859103780653       0.564097197192984       0.834353380174118     
 -0.906457792638168      -3.845688824440625E-002 -0.342457190543724     
 -0.152832575501277       0.461558246821176      -1.220269269337049E-002
  -1.70731173490345        1.12548237671363      -0.140174446255938     
  0.170751383908609      -9.922271538473050E-002 -0.328018567119287     
 -1.584227501293259E-002   1.52188236888555       0.979075296795799     
   1.66414170457335      -0.709644772743404        1.32191310089307     
  -1.74991784679219      -0.182076619225510      -0.785121391629369     
 -0.503752209319365      -0.806390713073274       -1.28547230095749     
 -0.496114563920368       3.739255952848636E-002 -0.778563204215550     
  0.904225733705854       -1.32545293284499       -1.02476864952345     
  0.580881031556117      -9.230096656914877E-002 -0.722047183767952     
 -2.951669857092797E-002  0.370948593123903       -1.80021232270629     
  0.808200107575554       0.105216352876075      -0.540783071624400     
  0.709280728689941      -0.344397329491763      -0.292657282094999     
 -0.233493021221983       0.184632806107989      -0.288069903608169     
  0.326281682522704       0.219742778329961        1.09116377721138     
   1.00539695964652      -0.607256699405904        1.13734656595956     
  -2.25462323091718       0.262002258573725       0.247404014566647     
 -0.157934724848227      -0.294421325428229      -0.103713545602237     
   1.39935706097207       0.292661782617314      -0.790236475610719     
 -0.666916273256130       0.778357423390314       0.599540660212719     
  1.385082103320261E-004  0.393581300765402        1.89534074732597     
  0.199226261184799       0.302078084174837      -0.555865286206818     
  0.143577452285542      -7.392828924319632E-002 -0.357953451495900     
   1.63113988227890       -3.11839537893557       0.927733820919303     
  5.346412145280432E-002  0.545557680794585      -0.362156321585418     
  0.938116596381205       0.566521099299017      -0.479340814335660     
  2.551380847899386E-002 -0.205372927787175       8.165519631431818E-002
  5.837033354315386E-002 -0.228367849979682       0.316263158830439     
 -0.749384336114825      -0.522046555293612       0.456813330970658     
  0.752936418712117       0.292592215767730      -0.447802819344336     
  0.382601463522779      -0.219633872198981       0.596721675298007     
  -1.79336759521422      -8.974076301350593E-002  0.835526444084626     
   1.61032707039666      -1.564636982003935E-002   1.53250970114304     
 -0.289658679908155       0.256355199701069      -0.503072223703768     
 -0.709115220397909       0.152175453638623       0.207649746874056     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.35478044889332       -20.5031026667488       -17.6653923753633     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.29214201335890       -8.70339802574349        17.6217099877487     
**************************************************
     Configuration num.    511
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.184370712207235E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97677845846291      -5.370029082655543E-002 -0.202755980398044     
  3.888242096801576E-002   8.04661448737364       0.175058626216252     
 -1.613326104941899E-002 -1.657351899289604E-002   7.94067664085039     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.22450048662837        4.04752232832523        4.01813724043616     
   2.93917007807020        4.22598261684269        4.34739457172170     
   6.86023821954590       0.237061863857822        3.94652094028378     
   7.00870200882512        4.39349501510579      -6.432809088818977E-004
   2.93682289705392       0.351958342710168        4.14188634948411     
   3.10023542095281        4.58838307178525       0.416636635228193     
   7.16006064666420       0.303223413035105      -9.996322399851867E-002
   3.08650328334593       0.512674852633481       0.112995621465148     
  0.979362281306752        6.18157696872246        6.13905436141836     
   4.94709590799328        6.37580272167483        5.86415188013459     
   1.09667504203742        2.19057822622241        6.21213019420145     
   5.03560961932231        2.31273612488688        5.99220958842037     
  0.946380965982247        6.37050403582749        2.34774226715423     
   4.98060870813680        6.59264210337380        2.13221054679061     
   1.06811185147800        2.23899147899566        2.16531285880502     
   4.97484805282394        2.28353713916920        2.22084967976860     
   1.05250423766273        5.96563594389340        4.21883862655211     
  0.765295423226844        4.18003691080160        6.64377592249494     
   6.82950376717121        6.14700081931240        5.73304146775017     
   4.54305853501287        6.76601036256071        3.95466959722481     
   5.00514255125744        4.13466043035678        5.20148862585408     
   3.15003943365664        6.00223766234304        6.23087157181399     
   1.06441594753542        2.53344990335654        4.27498957570923     
  0.708486840595022       0.353823718545034        5.91181858016396     
   7.06962047210314        2.12446538231892        5.87685539195563     
   4.94971815370209        1.65939251716436        3.96078930128343     
   4.87032648986076       0.437876159152054        6.39636174541637     
   2.92721056377817        2.19229326255767        5.84709134647757     
  0.684071005730716        6.84213522550978       0.255193157016552     
   1.40352287701261        4.39000513955429        2.05266317520938     
   6.72208977708584        5.80571235862428        2.43847218971620     
   5.17189404400145        6.02551579107552       0.111936428305313     
   4.44536726538989        4.08888433486811        2.32202407245211     
   3.08482110965719        6.85618078749255        1.78561493820677     
   1.07047656222947        1.91541987748642       0.140208705635172     
  0.505046455389555       0.256893869772901        2.39074189370929     
   7.25786186759913        2.77252650059545        1.65076669106424     
   4.43016441474069        2.84138668195988        7.65980769608442     
   5.46207235097713       0.449151467860027        1.71203810777587     
   3.05348349906310        1.78956776347274        2.15046140414983     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.179368967401     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.00357498964782        1.30410518088411      -0.107900970988993     
 -2.030482639637695E-002  0.433535811277407       -1.25342689532809     
  0.511020719194142      -0.954617734372246       0.340911052017255     
 -0.537121089218211       0.575619887539665       0.714750854333793     
 -0.999343566632178       0.109841142848598      -0.275892132556563     
 -0.187660149689564       0.432114013582671      -0.276217332586692     
  -1.32081993472106       0.853890226410931      -8.717505224678511E-002
  0.251459152808946       4.825059281079627E-002 -0.599381852614460     
 -0.288498950440567       0.911293530414271       0.946969131901982     
  0.696608665449908       -1.07069546302609        1.38634912173573     
  -1.88231581483221       0.475710912000616      -0.546465335208080     
 -0.786888799018735      -0.154435513655008      -0.998567913377174     
 -0.290312897841724      -0.149841437962229      -0.898714357923104     
  0.280181543430732       -1.75907738657918      -0.998085777478900     
  0.277553269615930       0.505590338563033      -0.616153653198121     
 -7.409446505851694E-002  0.353986812434936       -2.02910612720064     
  0.617213196586403       0.170702044531431      -0.330461686579719     
   1.07074696206546      -6.561779369304832E-002 -0.840582343151223     
  0.427520756566780       0.614535226943038      -0.230571761479155     
  0.639420208660187      -7.288338232418982E-002   1.24921636935955     
   1.17387240645487      -0.840426896628152        1.14802344737355     
  -1.69476948202296       0.508746637013291      -0.174208889330785     
 -0.408813013928919      -1.003487694149490E-002 -0.585161290095346     
   1.39868213386564      -0.410030295313553      -0.792525253092270     
  -1.46555012272015       0.675849821571923       0.346088385823465     
  0.746906652507319       0.495237767967337        2.00812009453029     
  0.343141115750157      -0.147624085896959      -0.280986355276657     
  0.233712227722197      -0.245114053771342      -9.915612688075219E-002
   1.16110037223278       -2.51468839003683       0.675616146909399     
 -0.243913884498145       0.728390401787335       4.930356087543664E-002
   1.26197591906337       0.758597152380772      -0.343740669584403     
  0.354158530479059       4.129755434438828E-002  0.108441120203440     
  0.325064973037492      -0.447083851039924       0.466844358047285     
 -0.840920663522039      -0.774639648605388       0.711276737814823     
  0.830342716663150      -6.161828740619694E-002 -0.343551782851053     
  0.398249423112776      -0.430019680024480       0.629641345124815     
  -1.65627736533684      -0.450719411987636        1.19555154630891     
   1.85458038907400      -0.430443763832965       0.900756062592672     
  0.106870851509184       0.935666322266913      -0.424759665732072     
  -1.26035602371857       6.566519587782947E-002  0.248976014693471     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.81457407429876       -26.2485566305456       -19.1767810535551     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.11220696087629       -11.6406909976153        19.2961250125227     
**************************************************
     Configuration num.    512
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.240235233069845E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85989515734688      -0.233220645666998      -6.417505239866496E-002
  3.878271923630978E-002   8.07741195738119       0.298664044504528     
 -1.598154529386031E-002 -1.641766309071150E-002   7.86600322223992     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45848268528666        4.03732145863667        4.23273098727514     
   3.35689685857697        3.76174203307123        4.32554402544107     
   6.57406021638470        7.80979227004534        4.33595783605035     
   6.97086931492426        3.93244237227772       0.428380655657171     
   2.91070280556545        7.96725721543924        4.29688247309433     
   3.01897967534332        4.17208167394508       0.305842858416207     
   6.72562475492947      -0.123470006648136       8.917982056158517E-002
   3.05508934525157       0.172897964878616      -1.089853342039741E-002
   1.09772546751959        6.21944604667813        6.30706161306408     
   5.12184347387895        5.87408953830290        6.16465778524752     
   1.03660147115187        2.12869948240371        6.43401002335978     
   5.18526438324615        2.02501728983220        6.17096015436585     
   1.10351428663112        6.21759796809059        2.36573640310070     
   4.99707749984344        6.02417160340872        2.14520265760532     
   1.02202974279322        2.10432026376410        2.16056388963641     
   4.97458046465124        1.92481665941219        1.99592656712620     
   1.47559110717916        5.64458405142053        4.44301686769032     
  0.985430497109387        4.11985798531840        6.92483730554498     
   7.01452099030968        6.00528191714909        5.65329258189821     
   4.60565791919586        6.15628070020227        4.18023141927049     
   5.01125076857919        4.00826153012575        6.10609213645866     
   3.11270477795290        6.09279954049307        6.34220911688768     
   1.72636099674661        2.31415726511077        3.82943593494629     
  0.987774882061604       0.165278552340482        5.76251220659879     
   7.18185450121527        2.21928536175905        5.68862004939282     
   4.46404419547387        1.54415325516278        3.86408193231549     
   4.95754403417771       3.904941908685658E-003   6.14472025321278     
   2.95781378482562        2.21215265044027        6.43300719827059     
  0.999448305881679        6.65706107520209        8.09731043734014     
  0.862045220026231        4.00676522167669        2.15510293027586     
   6.90525583915444        6.02614854371667        2.59653370972766     
   5.43198675434285        5.64877392194250       0.374165521228844     
   4.94290917735367        3.92953596850280        2.42661696598353     
   3.14027017478729        5.83137962313173        1.86243922139283     
  0.457651777456289        1.98430104040001       0.413028768646416     
  0.879536398301732       6.996991856311088E-003   2.64155886230589     
   7.00234955635098        1.80706371883297        2.48846986576933     
   5.42833742702673        2.13109613318165       0.170203447497686     
   4.69973957225522        7.90945484190082        1.91621420225648     
   2.69412221125953        2.08513281331480        1.31367140289765     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.597880500958     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.666398397679246      -0.764684793207425       -1.00141428703730     
 -0.144859439266486        1.34448716239874      -0.702097206606034     
   1.47730824685900        1.94814657319104       -1.11435386228851     
  0.873029169265153      -0.608678538719410       0.326815254549150     
  -1.06014192118446      -0.249237613577509       0.546504961679500     
  0.232144019896459      -0.116918204280796      -0.461575935346312     
   1.62220069962753       0.104742533195273       0.501054535242604     
  -1.49297693621921      -0.835720776142300      -0.852763393488919     
  0.979463863080397      -0.107968467192249      -0.533145613636651     
  -1.84814774993773       0.882994825829480       7.510165149832401E-002
  0.320383672162087       0.146107774383401       -1.40709075805881     
 -0.620396922897542       0.373175699736306       -1.45550064731132     
  0.244984775519590      -0.418820490930917      -0.214578420321764     
 -0.846125840962853       -1.86735635752410        1.96123614926487     
 -0.641053690211903      -0.734995084443393       0.373502427883850     
 -6.403810836286636E-002  0.391782158023360        1.51555190620132     
 -0.222435447702540       0.446883129069092       -1.33041996427018     
  0.144811549001198       0.795879943439072       -1.22709698522873     
 -7.892658968059850E-002 -0.656534657320755        1.27136285897308     
  0.710149110009279       0.615034436939351      -0.959617931043717     
  0.326697041157467      -0.952266749598604      -0.370350691424493     
  0.117397674179031       8.375487449589832E-002   1.05229013000350     
 -0.575412759146943      -0.374835180381024        1.06803144516498     
  0.253735038082246       0.113390616925521      -5.730743780753895E-002
  -1.34693472494870      -0.936680003288992       5.916305914884423E-002
   1.06770767843816       0.346004157241138      -0.390992865807249     
  0.912447555590856      -0.258139997019164       0.505618055812341     
  0.288768792793273      -0.483653499365094      -0.118352057267875     
 -0.878412093508564       6.421450235176507E-002   2.49161064573482     
  6.061925488178114E-002   1.94334548323232      -0.623875630750673     
  0.352615896888313       0.158084967137215      -0.423195281266285     
 -0.289319198638256        1.32151690884419      -0.691505556187538     
  0.358804630631797       1.818419989358462E-002 -0.218090819649321     
  -1.28094633708441        1.17685524434741       0.771635905836139     
 -0.964502762849103       -1.58848672032291      -0.909617080758629     
  0.676352048535989      -0.446606995980375      -0.931362915763433     
  -1.03258278994114      -0.117149447703820       0.575768952103397     
 -0.213581914190995      -0.608924267848010        1.39713456592562     
   1.40774190521209       0.501360885801099       0.348761972000827     
   1.88709598929211      -0.598570517630091        1.03999899444931     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.15896601786835       -23.1681496003738        26.4765768159566     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.2731348465179       -17.4239303884723        24.7450811933698     
**************************************************
     Configuration num.    513
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.240235233069845E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86012157026637      -0.236913223876041      -7.275056837878689E-002
  3.877056203451350E-002   8.07605139562146       0.301396077012677     
 -1.596488151217037E-002 -1.640054457378388E-002   7.85780142710208     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45014841499922        4.03729094523614        4.20975967007095     
   3.36596751640026        3.74849876261133        4.31053195492815     
   6.58686912616861        7.81952391493391        4.32088082222472     
   6.96292233477086        3.91601428394954       0.420542525127526     
   2.92513303602368        7.97083540352244        4.30575468424080     
   3.00559184734869        4.16477011278102       0.300568048082983     
   6.72873623082551      -0.124168381517573       5.595552953958068E-002
   3.07198298674943       0.189000187384218      -1.714949470510458E-002
   1.08591475131417        6.19445190259524        6.29586765828609     
   5.13270815172665        5.85688247207534        6.16341600709374     
   1.03384073324558        2.11834788616422        6.44131191299111     
   5.16750634872884        2.00978008585794        6.12179323287380     
   1.11059464634206        6.20807767830376        2.38629159197581     
   5.00158745797405        6.02657250929925        2.15955542313066     
   1.02212352446092        2.12054023848659        2.16126472283619     
   4.99284541370070        1.93349845390638        1.99513691643423     
   1.46148680795231        5.63183808885769        4.39070990222366     
  0.968358539219973        4.15810271978439        6.92636569846795     
   7.02583718351580        6.01844754192468        5.61146071858933     
   4.59560467542106        6.13896193473496        4.13620063580122     
   5.04845138375933        4.01562933610591        6.15567833390912     
   3.09457403441288        6.12255900226845        6.33434436352654     
   1.75076234752571        2.27240799022123        3.86014731322595     
   1.05206322734453       0.102147092349099        5.78106149135108     
   7.24720365027699        2.19114193475908        5.70858755987563     
   4.46915482398430        1.53140075663826        3.87438025530144     
   4.96374499482189      -3.434214802697452E-002   6.17842124304387     
   2.91957932583804        2.22599725986941        6.40325299775145     
  0.996786016527350        6.59768728614030        8.08584599754738     
  0.883841731922672        4.00675002423726        2.20799792504986     
   6.87465443675789        6.00974616020301        2.57048434964251     
   5.38871886308413        5.60462895559135       0.359336878949534     
   4.96229259931276        3.91677276732567        2.44431114896210     
   3.14620330918555        5.80868309930294        1.83045860286762     
  0.485863221348044        1.99073713523482       0.404986930014773     
  0.847938361355964      -9.185388180655597E-003   2.63721692362724     
   6.97654311016318        1.77611541994894        2.46847816833692     
   5.38549475942057        2.10939628478485       0.246966071122906     
   4.65418286614513      -0.122186048512169        1.61940923634820     
   2.67378117321023        2.04540344516738        1.33327989843933     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.493516788832     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.993734192784924       -1.03309507733654      -0.472175394671340     
 -4.254062937447561E-002   1.35172755504425      -0.523459431248872     
   1.18374099337212        1.72429477247791       -1.06854780510394     
  0.455380718735940      -0.496147947523679       0.168073940751301     
 -0.986868188797373      -0.212883882768232       0.782163544803814     
  0.551209260239122      -0.152605218457362      -0.624204417568432     
   1.27000741918331       1.942851199139187E-002  0.623007309964033     
  -1.40006932157952       -1.06420720079302      -0.998004589368432     
   1.35106328978109       5.189497679356644E-002 -0.369779692025128     
  -1.86710443185908        1.37405506950598       4.245345244676935E-002
   1.03537387480004       0.112690252430745       -1.48539102684658     
 -0.258841463716790       0.412969906989563      -0.572844849207557     
 -0.127295844113410      -0.390023815530821      -0.358919102341125     
 -0.877979570449375       -1.70915024590560        1.45562636139706     
 -0.527654343315427       -1.11908148630601       0.657364341127612     
 -0.502393867767157       3.888449848409440E-002   2.38241301250739     
  2.477126654433771E-003  0.470873467747669      -0.888815597455810     
  0.120807173456192       0.721294463053254       -1.34480844804529     
 -0.197153669937896      -0.709584427133607        1.27316251248325     
  0.760545742499863       0.647765040496380      -0.615633186088923     
  7.238599587635845E-002  -1.22046056036946      -0.769970861959667     
  0.169469387820049      -0.295566548028683       0.851134555514701     
 -0.852920255580345      -0.306683975572242       0.631996291872251     
 -3.308476499566302E-002  0.345458278684149      -0.231471501730799     
  -2.37273753521558      -0.850615167134224      -0.302316611301811     
   1.28865364754970       0.518254650521179      -0.297519105924815     
   1.00749433045065      -0.320750810476933       0.218564361296199     
  0.669055733077075      -0.429412480048213       0.108968721039156     
  -1.07798841430203       0.203438157045724        2.49467664812689     
 -0.100836051351164        1.99375402226040      -0.746991081130158     
  0.832181395224778       0.170915436592614      -0.376333947033935     
 -1.226506304287344E-002   1.39717709823727      -0.309287729233902     
  0.329582783799940      -0.752606838931935      -0.157542840698361     
  -1.49537933210412        1.36617373906952       0.995340787814650     
  -1.26844439340147       -1.43169631144569      -0.634500523005528     
  0.899023712423755      -0.613123008956221      -0.878677734745494     
 -0.605059558180246       6.196067203617538E-002  0.573377083742329     
  7.136881458271327E-002 -0.351127741579605      -0.547812591644813     
   1.47699664873703       0.630919264828659       0.420108022627520     
   2.04396506547237      -0.123306857495577       0.997936993585698     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   47.3964160051318       -4.26026830450490        52.4655649436559     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.7118339444999       -25.7105278314998        25.0442329888140     
**************************************************
     Configuration num.    514
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.240235233069845E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76807497036528      -0.303949002125746       0.238427235330325     
  3.893608165333540E-002   8.06108513953739       0.183418584931011     
 -1.647874256254233E-002 -1.692842829473399E-002   8.11072019069969     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.24543378847477        3.05697873480864        4.38425874897157     
   3.42638878238038        3.17184238639606        4.22255841429177     
   7.02764767171799        7.12325931566142        4.59897535991903     
   7.16135600467038        3.34278985748778        8.18481249473676     
   3.24805459198383        7.25035974729690        4.40081634411410     
   3.11189024621801        3.31740996285555       0.361744641102016     
   7.17379140987960        7.11936444117487       0.722555782295199     
   3.24242905865215        7.33817277699426        8.22698451799879     
   1.19650097640130        5.34345188446147        6.30550123462641     
   5.17238789518288        5.41173207054931        6.51143251109580     
   1.30576876955089        1.14776333436587        6.02024728203224     
   5.32390477693938        1.37389231727188        6.44982893304786     
   1.30964300464418        5.35018551494498        2.22222027678708     
   5.11004429635591        5.27961786929885        2.52024262412640     
   1.35895940027503        1.21778868300694        2.14700662545544     
   5.05883198740977        1.15835259273790        2.34507775094977     
   1.48260759756620        4.67289738408787        4.29375806459641     
   1.39771142307225        3.74535617940290        6.86302142208291     
   7.06488126524864        5.00797541438873        6.00955904273725     
   4.82233520949675        5.66489568661745        4.65470317468173     
   5.00693514465224        3.16662644692347        6.20227987164561     
   3.40033381048924        5.50760189606452        6.85085664517023     
   1.30849762619524        1.60222301719871        4.13296109021274     
   1.50388384562588        7.12727092006666        5.78390925924534     
   7.27746663474349        1.46418372925146        6.31950829369884     
   5.08819402159177       0.756676010249334        4.28283588993391     
   5.45059727993904        7.32054730049611        6.67152619775778     
   3.17143937921089        1.11157917685445        6.35777806848347     
   1.14003057391450        5.95497670165323       0.222734816983642     
  0.721946434543882        3.61172234863193        1.66103362041763     
   7.13784410420616        5.45546318437333        2.85006139472564     
   5.71385778283496        5.00208739154777        8.40407802446144     
   5.21704466324287        3.43203318616766        2.89464110124463     
   3.29969526920798        4.97326789716755        2.17204431049402     
   1.34038756962996        1.06726451461689       0.128933647870240     
   1.70507646564592        7.24903584131617        2.38688994599107     
   7.01325156242765       0.714618588581346        2.29592558986874     
   5.09701477662478        1.69308340091498       0.572465061853411     
   4.83492632937168        7.38553384589903        2.13866737798917     
   3.28189199523499        1.73890021788062        2.24702998833998     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.890479953370     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.118341147711177E-002  0.658787447297798      -0.773482547966171     
  -1.01628268367243       0.259364853627376        1.32518291671894     
 -0.157388796420816       0.142044426604843      -0.342697071160959     
  -1.30620950836179       -1.86947847079871       0.796164127828460     
  0.355741851213265       0.602081161055886      -0.969811625397383     
  0.864748637833657      -0.358108029045793      -0.643797048051289     
 -0.455621757906573       0.910196562578261       0.244132830164944     
 -0.484491581626179       0.843932708760301        1.18084856396171     
   1.42231070061643        2.66185954035486       -1.18812724619518     
   1.11577782277305       -1.44061903568928      -8.126747211956235E-002
  0.470599947226536       0.558990971682484        1.59496095645455     
  -1.43953151741037       -1.91979039840321      -7.397814933832202E-002
 -0.367368463114577       0.556516160479379       0.190852787411146     
   1.21472219986240       0.395269922649395      -0.466999659502930     
  -1.01647975338283       0.178438228529013      -0.293241595146911     
   1.80981861144105      -6.812849591028604E-002 -0.473419512391620     
  0.348963239901943       0.379788298245313      -0.116678664763772     
  0.703144172637822       -3.18701480728131       0.123420091313578     
 -0.117661861117254       9.414402891564508E-002  0.292660449108448     
  0.538324058430690      -0.422998445268742      -0.599798786460906     
  0.140428778719154        1.11078219308530      -0.266807244806527     
 -0.868827632008958      -0.405074187465243       0.206843337053738     
 -4.552378951593509E-003 -0.115575244124413      -0.313484128440913     
  -1.89101555655167       0.889885551489545       0.441929507934992     
 -0.903771193063457      -0.117070163472740      -5.226636584206452E-002
  0.155196673174837       0.709910248674194      -0.798865151749130     
  0.586255771259797       0.524243986222956        1.11482248113636     
  0.897238977818141       7.051316725678311E-002 -0.482554503085446     
 -0.151465975325081      -0.428421830147860      -0.627771085832640     
   1.52191535945161      -0.106313696999145        1.26336135611616     
 -0.741802839482628       0.730800414744791      -9.252585725233750E-002
  -1.15557756303373        1.38199732862836      -7.308133998795531E-002
   1.52109018063237       -1.08595936184457       0.100799526721235     
 -0.952699418589719      -0.119701896486498      -0.451922492158055     
 -5.241051037922095E-002 -0.234941728672242      -0.328437443926288     
 -2.700645388405301E-002 -0.423587288718601       0.938505263226194     
  0.750691181473941       3.034050691125211E-002  0.837011544952791     
  0.429186587583074       7.505062171513030E-002  -1.26070888652404     
 -9.927714603429143E-002  -1.34338287510922      -0.354488947566982     
  -1.66952351342687      -0.120976310765707       0.460351697703274     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   33.0226731855630        2.21924159824406       -22.9149909876631     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.40420849176709       -5.30802203124172       -35.1504813129090     
**************************************************
     Configuration num.    515
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.240235233069845E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14299138916007      -0.145714158685117      -9.458053099322225E-002
  3.954088329072935E-002   8.11736746276955       1.999819285401854E-002
 -1.615188158055228E-002 -1.659264765667347E-002   7.94984153428700     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.25593676682891        3.02938423645445        4.11425232725222     
   3.27257414121746        3.50440080673817        4.20466514600532     
   7.59775288994420        7.16467843709486        3.94067228640503     
   7.24781763792261        3.07597458383600       0.171753248594867     
   3.16662172222136        7.54651488785250        4.11370793842847     
   3.32702584026119        3.21126797280811       0.107048050232672     
   7.48551774858342        7.05248655464122        7.84799784510860     
   3.42393465191032        7.32607882865016       0.169274572705793     
   1.21550562629272        5.27231090339991        6.03566325442200     
   5.39507117638717        5.35202779814089        6.03214065811845     
   1.11645105657197        1.40148861032206        6.16628166759932     
   5.26025272881419        1.08830277862832        6.01064510307258     
   1.38765863199539        5.18266308256455        2.08931356989609     
   5.38001193262707        5.43595329971934        2.01448228723936     
   1.23778055947563        1.37319930210222        2.17935660468192     
   5.18688322370754        1.20426834563360        2.19488831280391     
  0.843509887441530        5.35343845907483        4.26058063032553     
   1.77246488480494        3.33321204016142        5.93301477815680     
   7.35936053803999        4.87126153217278        6.24449964415617     
   5.77498992065306        4.84947743872691        4.02175478916041     
   5.22105964222708        3.28441547806019        6.41946202929326     
   3.17788402299602        5.62854976858242        5.67145974909595     
   1.30777423176952        1.02135494282808        4.26633020085425     
   1.06159906240708        7.21509230403858        6.23198738243194     
   7.14780723488769        1.26443842397747        5.88774327919466     
   4.83285797115455        1.79621162284421        4.14400313130027     
   5.78034604204794        7.28055125979017        5.65910536179925     
   3.30155463384847        1.09492605934043        6.19129173549273     
   1.84038458424998        5.13438152967914       0.159365786245081     
  0.695903621502401        3.18830945500963        2.42272236731033     
   7.49121861593453        5.68946835557998        1.61642321514847     
   4.92048427828295        5.55231307669744       0.308608527452429     
   5.66589942114057        3.48511714090812        1.71779007837377     
   3.17379023681437        5.27308891297271        2.61368136899069     
  0.599961996910557        1.33177165191639       0.131334512868662     
   1.40826963844039        7.58574331529585        2.11161125809226     
   7.16405940728848       0.856679744643491        2.53488163189239     
   5.56592100303915       0.849363668787327       0.144668940666658     
   4.68070643436264        7.06679454603473        2.44238763886872     
   3.12794086480746        1.46372480992396        1.92505248933711     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.302321175754     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.832307694912774       0.386162659431687       3.223859074856341E-002
  0.785237874116916       0.150720020075842       2.205889873737101E-002
 -0.485570473519572       3.659720700193107E-002  0.226679972213452     
 -0.572458778448536      -0.113444246810512      -0.662368997525011     
 -0.283586591995771      -0.553638588524744       0.460431490407313     
   1.16506974142300       0.487701097189874      -0.831568256443675     
 -0.119060439788926        1.81557094105288      -0.316564867269766     
 -0.744243127405901       5.492426780180025E-002  0.268623955107226     
   1.08164579609230       0.292210716443056       0.957201840389302     
 -0.113332645463443      -0.919722482493530      -0.798704330395156     
  4.854677281888672E-002 -0.999146701350604      -0.231079933089823     
  0.175335899420536       0.941954196929932       0.565986312028682     
  -1.33699125116471        1.02166112605628       0.399332010433037     
  0.521332555891313       -2.25650075181275        2.79246250086552     
  -1.78261843138597       -1.42411229485342       3.379852187803545E-002
  0.816006525909282      -0.106477344179187      -0.200445546117497     
  0.173216179721792      -0.248928992183166       -1.13579413365579     
  -1.25909875254659       0.627937120453891       0.944891235835736     
   1.04390348912515       0.216254808795207        1.10398318891210     
 -0.613143347464082       0.724826332395778      -0.677500302989652     
  -1.02007199715836       0.430223204444768       0.565469641709724     
  0.941428989589138       3.973051760713143E-003  0.328278748014672     
 -0.100510894374067       0.489791100897966      -0.617890355963125     
 -0.238675451998591      -0.658541914173287       0.215601253953163     
   1.07958498295600       0.892736712738411      -0.649200199792053     
  0.946325201741825       -1.25950902754979       -1.03474488164533     
 -0.920463454653487      -0.851114745993532       0.451228735467856     
 -1.412355184244933E-002 -0.821294790824872        1.28640093994877     
 -0.412091398287277      -6.481171243316315E-002 -0.323622988708947     
   1.04934874685682       0.231278946268997      -0.702241303500729     
  7.744935830712829E-003 -0.950506873948275       0.843699015623645     
 -0.325612872548115       0.610335170624652       -2.47620622513633     
 -0.749571750365202      -0.587165999448644       0.164852000841544     
 -0.486685901184885       -1.51129954977672      -0.521536263673071     
   1.24290479598671       0.480568730383754       0.473110039934312     
  0.568176132923984      -7.150004257815869E-002 -0.120198947591975     
 -0.840000251643551       0.678143932874281      -0.189615236642323     
 -0.844710102598018      -0.216706343123034       0.420275798274591     
   1.20863926388997        2.34701072021174      -0.468831699317512     
   1.21065342144827       0.708592863217834      -0.608850621359981     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -66.7085953383175       -72.5754250405825       -58.8128412214666     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.0881155986967       -7.63139039693273       -3.10262941878248     
**************************************************
     Configuration num.    516
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.240235233069845E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14588204014411      -0.169323152385681      -8.503433950099860E-002
  3.957350772575807E-002   8.12595512913588       2.457395345306985E-002
 -1.613475329079869E-002 -1.657505195580089E-002   7.94141111157936     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.25731751937689        2.99930041485983        4.12260481678317     
   3.26338613531193        3.49750738943456        4.22378351465189     
   7.60550400322535        7.14838536695645        3.94711584254934     
   7.24302898528491        3.06765351841076       0.184853148118378     
   3.18066012296560        7.55226221794210        4.10252168922844     
   3.30101672525221        3.20435873545228       0.116278545303608     
   7.48798825098359        7.03731569337725        7.86151084166692     
   3.42291525124450        7.32281949953879       0.175311241795925     
   1.21941053801670        5.30359234871969        6.04077235724254     
   5.37930930931582        5.36584828384358        6.01097955405242     
   1.09756916747933        1.39200991488959        6.17651473545910     
   5.28514657945097        1.04439943029662        6.01602417060147     
   1.36755150313241        5.19587215323421        2.08651614568087     
   5.39775379952212        5.41301428276242        2.00392480692448     
   1.22340063103524        1.33704489945988        2.18122887251788     
   5.22323856434279        1.19449395410744        2.22282218743174     
  0.891243572354100        5.38749401622577        4.24059243287628     
   1.79083279387385        3.33708721265176        5.94888336823608     
   7.35760923807205        4.81799534607312        6.30988209527649     
   5.74153838793567        4.82645892622530        4.04507307120034     
   5.20484125678553        3.26744189223164        6.45652643092183     
   3.16925331881232        5.61498223316933        5.63878597120370     
   1.26606065743419       0.998813717468812        4.30470905651838     
   1.01417211428685        7.16295308151232        6.29237282539041     
   7.14202713448530        1.25974925522430        5.85413711546616     
   4.90639872692118        1.76532015440178        4.18044394422760     
   5.80251811331043        7.27410572907533        5.63383325930426     
   3.35240172311701        1.06291149649090        6.19836031906268     
   1.88785651462864        5.16094818551262       0.213524055641405     
  0.721896320033397        3.19476023612389        2.44071592139507     
   7.49704442570955        5.63212989026051        1.66388114776780     
   4.91012769385519        5.57871320084877       0.318839595771014     
   5.66284118634074        3.53424122204942        1.74945222297448     
   3.15494632253948        5.24237564877123        2.63079755152275     
  0.610598554945701        1.35130801481085       0.148793646935564     
   1.40206042818587        7.53108014904994        2.14430686186491     
   7.14040519564346       0.800470230715717        2.53098493904521     
   5.59172870178381       0.806844916719757       0.114970354386266     
   4.69615752752579        7.02940612495499        2.44854100635867     
   3.14689521041413        1.48945630576540        1.93358064007568     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.357681085152     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.789617421586477       0.640421999190276       2.339323891458132E-002
  0.995319881624600       5.286738734921725E-002 -0.262979864634443     
 -0.428337244940302      -0.163015550027461       0.200864661442684     
 -0.638000415694081      -7.326220960143784E-002 -0.639968221675536     
 -0.327682105814821      -0.686143396195585       0.338296801795831     
   1.23641227155727       0.476750001104548      -0.715679191655802     
 -0.392158602673484        1.56574129193120       0.110869842651918     
 -0.691167362030483       9.593507346521382E-002  0.418698954449335     
   1.01417658665143      -0.391301175180055       0.651414834869151     
  2.368767140194430E-003  -1.21446846705631      -0.644036027300847     
  8.217230690724377E-002 -0.748497491142134      -0.202379749130700     
 -2.466275179734804E-003   1.25927967553031       0.670053459020421     
 -0.915170969496453       0.998502726945896       0.757852125233349     
  0.393995522992033       -1.99373893959354        3.07837365745249     
  -1.37487650887621      -0.867567602868943       3.744527332359965E-002
  0.359420120871887      -0.230476171263840      -0.345870136063900     
 -0.159589947732104      -0.261955568784812      -0.590622404639955     
  -1.37620260906820       0.522650807328841        1.03307345616704     
   1.21339715522598       0.372412503864617       0.787187133490744     
 -0.403014322675223       0.648717435575893      -0.462791732011860     
  -1.00631426772204       0.347336821268606       0.523962369935880     
  0.900679870216758       0.265369189943583       0.565812314694943     
  0.122248658326750       0.309564720230802      -0.669182827225480     
  2.797886024944332E-002 -0.116341429448894       4.965821726553017E-002
   1.38196950070879       0.771410015721433      -0.365977156851439     
  0.586989827338855       -1.09117326385903       -1.00746012491959     
 -0.984017056673517      -0.756609196016925       0.526893637338524     
 -0.383954407914722      -0.946134553293824        1.13054052034603     
 -0.565333029456774      -7.163390578277204E-002 -0.733749986472538     
  0.833569454765471      -0.145369010247575      -0.673553253666973     
  1.576745614985378E-002 -0.698475859006413       0.456252692076085     
 -0.169397088027312       0.502579036745751       -2.77859442458685     
 -0.536465246934565       -1.31176074217432      -7.857234711761749E-002
 -0.501821866141314       -1.37314102785088      -0.515336291081415     
   1.10937001931327       0.287464523808433       0.226424082324228     
  0.606404301528342       0.384858785472346      -0.192972360395263     
 -0.456690290283743       0.861173028969860      -0.308106525250078     
 -0.733545793913348      -0.208486077620815       0.289018210138627     
   1.03500395364374        2.63735377061894      -0.313549710463561     
  0.915687525800429       0.370339083346003      -0.396069102114968     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -62.6713944292298       -70.4049873307178       -52.8016997345218     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.2833452994259       -7.49920666242997       -4.83781833207164     
**************************************************
     Configuration num.    517
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.317909432046258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11219353315594       0.282188940842822       3.305211361632113E-002
  3.850900027672567E-002   7.81481670810969      -0.199335250048763     
 -1.633946535724887E-002 -1.678535037677007E-002   8.04216893855177     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.25421762229584        3.16023619075068        4.14484491899548     
   3.25240070646416        3.25629383957101        4.52013240576865     
   7.30089091590922        7.20510028266842        4.35031245821455     
   7.28534967181601        3.25209315743682       0.333149634506040     
   3.03777102439142        7.01772674259701        4.29500883772862     
   3.31326235251267        3.38080173096949       0.339702944989369     
   7.37493303165810        7.12563521811487       0.240409730692405     
   3.23354468658964        7.36136773033045       0.300531143160285     
   1.24541650056269        5.03714425967522        6.46490337513474     
   5.19770820441317        5.35951912302247        6.42196604107771     
   1.05827737072454        1.17269794476977        6.56680624403875     
   5.29188924031967        1.20668574069886        6.51876785080796     
   1.39713550310402        5.12333990162430        2.42327669892510     
   5.17110925510393        5.26336961974853        2.30350512902396     
   1.26096942839918        1.28490055513069        2.47846542609999     
   5.04082551910571        1.13438476226220        2.36468685804339     
  0.963963118504046        4.85378213632117        4.19666088577214     
   1.39928557445673        3.00043695992847        6.57483042339411     
   7.43907180211506        4.98215364985677        6.88190079154329     
   5.38683792514403        5.14474838981570        4.48610817080035     
   5.19941386092775        3.06392547931955        6.51578372282925     
   3.13265247583686        5.23542945791462        6.16322771191999     
   1.44327803451050        1.49837964837603        4.29883048169221     
   1.02483321247756        7.07333088305753        6.13583672159786     
   7.33297318273662        1.52786393509442        6.22242617055260     
   4.82111157559184        1.25940483672136        4.41573769049655     
   5.56621728274951        7.02791469208401        5.91959354023286     
   3.35472770731047        1.06427998504845        6.71882916931633     
   1.58622134453366        5.41951285201263       0.473100901306769     
  0.627309841935440        3.30179758992923        2.23359850394119     
   6.80746584839284        5.90217731452645        2.03482818733006     
   4.88613530035953        5.21142136726170       0.373988034205761     
   5.76661262643099        3.40600586931149        2.11974978414572     
   3.37510832371574        4.74053632124505        2.69336703651975     
  0.847198246772606       0.890334052504307       0.486755904172666     
   1.50403617080534        7.08816969087391        2.56642508692075     
   7.27420773826580        1.09490528490444        2.73188561872755     
   5.43206845998154       0.934994113505775       0.447644596388352     
   4.46580118453929        7.00935045964388        2.26861269959006     
   3.24306853813304        1.86903315518227        2.07700194461845     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.260107112270     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.364547001644011       0.550437367118576       0.308228197721351     
  0.362245101402581       -1.06291480874172       0.261648951571722     
  9.492353471036258E-002 -0.203189256952522      -0.960032753707840     
 -0.346351360087729      -0.233720657801765       0.112078543631600     
   1.11595922569143       0.747392584616135       0.758832940726609     
  0.115658120443378       0.200787449772266      -0.419681582629874     
  0.343363434429932       0.516496364708950       0.213374144340763     
 -0.823917024101633      -0.934481032536493      -0.228127451143381     
 -0.746704666575655      -0.463478105626466      -9.430321429166946E-002
  0.163975883876332       -3.21373927988701      -0.208547022386886     
   1.60337647531506      -0.504079824813734      -0.828833143946759     
 -0.483413261739601      -8.778265186762883E-003  -1.20706424976879     
  -1.12441015145353      -0.384322873422469       -1.43077854245970     
 -0.583557626451136      -0.833308519345803       0.267020737198153     
 -0.995680570364386      -0.326568622317006       -1.19802365386885     
   1.70094348894238       0.876605732414395        1.36423426755316     
 -0.246241180272437       0.601799746596030        1.04559909471362     
  0.566183617948794        1.21573907435499       0.560887265930657     
 -7.353152204884422E-002   1.18540431253373      -0.368913897530095     
  0.541526300720062      -0.919031938969743       -1.41829046069503     
 -0.652455060719485       0.872045521462393       0.548965662125496     
  0.167570556933739       6.291622851725044E-002 -0.119281002002509     
  0.298299464078343       9.720587093636791E-002  0.427591900022056     
 -6.354394001776209E-002 -0.581652495472789      -0.527596679100433     
  -1.24938817414059      -0.157915103449683      -0.417552894326228     
  0.261378775470969       0.245615564281316      -0.711911587355942     
  0.316131358718634        3.47067839392202        1.33157069660733     
 -0.949246302473405      -0.370460553786018       0.229944164396863     
  0.161971156662286      -0.361230937672824       0.373327525327753     
  0.569563915336439      -0.299285234047910      -0.727283763745274     
   2.10577766215436       0.329718550774625       0.724038222315074     
 -0.277174796704440       0.650126189969551      -0.804309281322134     
 -0.408321195053554       0.114012623506233       0.657280956325614     
 -0.773167374202817      -0.454439571495615       7.425869065273485E-002
  0.577977691428095       0.405809923082748       0.897300537398527     
  0.156213373672634      -0.526392441499704       0.178849724861093     
 -0.529779486898484       2.810330963463360E-002  0.614373859986887     
  0.333852128700373      -2.995660589155081E-002 -8.362637061438935E-003
 -9.235221948227686E-002  0.691408704147264       0.685385620949471     
 -0.764109132642265      -0.975174864335575       4.349377696674387E-004
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.9417113415366       -13.0628901373115       -41.2954764531079     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.2734794537588        10.3967035424194       0.864410347536456     
**************************************************
     Configuration num.    518
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.317909432046258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10490221520994       0.303834165005519       4.475262385268815E-002
  3.847392671728849E-002   7.80447930021194      -0.206920012351835     
 -1.633456259526335E-002 -1.678031382411672E-002   8.03975583388384     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.24620191491777        3.16893789329710        4.15774727447267     
   3.22973816012334        3.26210370541936        4.51513280815382     
   7.30096287894570        7.21678255946466        4.34976489248369     
   7.27611297805851        3.25826815492574       0.335903633479406     
   3.02726085703706        7.02898494798420        4.29070094962141     
   3.32076995507114        3.39183784423181       0.344419530050837     
   7.36596263192444        7.14018273856898       0.253867023342793     
   3.23764973299656        7.37353318843370       0.314161089387150     
   1.23288099647548        5.05831471995951        6.49972666855957     
   5.18874192981184        5.34183883183031        6.45736068356788     
   1.04953609215730        1.17502196036141        6.55876042406875     
   5.30068963713298        1.19723944250958        6.52960020112952     
   1.41384458089917        5.10699920075962        2.40220763322887     
   5.20072246522960        5.25076755519222        2.32120219086657     
   1.26287952665444        1.28748907130011        2.50664837868491     
   5.01647841933704        1.15250802305964        2.33684250024566     
  0.890768565569395        4.86198632338232        4.19182662104847     
   1.44365331948637        2.98658290086719        6.57905996726889     
   7.40083566640871        4.99664525913419        6.89359187629106     
   5.34166123874643        5.08748555373843        4.46987092001645     
   5.20031266496053        3.04945295562261        6.49807227454490     
   3.15434225512340        5.24242415196166        6.16745290577290     
   1.45943237290777        1.43032321232848        4.26216442224176     
   1.03263666039924        7.04262640594883        6.11947087955615     
   7.26762902499932        1.55046604832177        6.22673716334606     
   4.89198124096319        1.34662010594067        4.40127343443888     
   5.59631542186280        7.02149909203170        5.92410641372091     
   3.36744233998535        1.05794631668118        6.73209010214504     
   1.53629080791302        5.42663129894459       0.530598846479008     
  0.618650897419996        3.30217190069123        2.19997366562846     
   6.79668727908553        5.92661227780817        2.03070126476426     
   4.91756019337357        5.18732510960464       0.367517054694083     
   5.77582522775467        3.41237872089519        2.16339839827138     
   3.35655339011024        4.72712037466617        2.77442449705296     
  0.839770059379578       0.845402596240776       0.479512518415423     
   1.50490583478465        7.04107898050585        2.52541686001035     
   7.24263333042070        1.10797790356523        2.75395469439621     
   5.44431978817127       0.944725847240372       0.478227359993557     
   4.51010675585423        7.05326482684219        2.26074451453181     
   3.19539585843307        1.88804739527042        2.10123106841628     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.055204647768     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.765817094458420       0.633805490700008       0.379065391022590     
  0.727404796663018       -1.09421857727162       0.657026643224500     
  6.160100599217113E-002 -0.288648403162172      -0.995723219135455     
 -0.342830617861702      -0.203624120554594       0.151348039860868     
   1.16260124059657       0.432700240819668       0.688829739685656     
  1.459525395755018E-002  7.727804705922718E-002 -0.509089951909662     
  0.401403596308706       0.497709196881781       0.124040032287008     
  -1.04480315291908       -1.05197198676405      -0.316535331773604     
 -0.482566760456775      -0.702656751255175      -0.425109894970691     
  0.318439427924190       -2.79430275530892      -0.794155009535802     
   1.28239048855725      -0.833932017267205      -0.652927832818650     
 -0.559702770086350       0.215422698422602       -1.39718573162049     
  -1.54427193409811      -0.465627350370097      -0.571256970104181     
  -1.30010840061374      -0.664530279449456       0.583099094489020     
  -1.28628634690599      -0.639549250521081       -2.51033274669036     
   2.00068258360866        1.08319129456778        2.11582126936131     
 -3.185153549220645E-002  0.517479753353363       0.776758547087456     
  0.298167990520762        1.40382111397622       0.531808362610492     
  9.933655497476565E-002   1.02559681050673      -0.306934163361939     
  0.738027953143603      -0.576407861664241       -1.34061503912227     
 -0.791082359281567       0.905763123795049       0.847261717130784     
 -0.155846197771416       0.134630711523791       0.135517135952178     
  0.309284199634938       0.298271394545848        1.57097816526206     
 -9.649887316592518E-002 -0.190848595883555      -0.493514154211891     
 -0.281309562572849      -0.275436609725545      -0.287660148058350     
 -0.119044882716573      -5.387248253096746E-002 -0.755137683746369     
  0.107616315864884        3.17859534945758        1.22310818251771     
 -0.796223424324660      -0.459372187977541       0.167841770574679     
  0.522808323467610      -0.498323150898422      -0.537401961786487     
  0.637048848521904      -0.444664562807044      -0.541593994794774     
   2.18261333956809       0.114034498460924       0.869940226908286     
 -0.513978428375455       0.566070291508791      -0.127717235071479     
 -0.476709745109303       0.114522736229965       0.312380769512980     
 -0.320188406113123       0.121233036710614      -0.706871549443787     
  0.667317077679915       0.673320919255153       0.923342840410470     
  0.308344219423352      -2.853509174784843E-002  0.489268766684440     
 -0.117586586978674       5.903898175256145E-002  0.465828200960356     
  8.515886236171784E-002  0.144824595801459      -0.343554634332450     
 -0.385299394198108       3.520024489201217E-002  0.778819644139913     
 -0.483475634904066      -0.950966912393148      -0.189506311695737     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.1874638072321       -8.29872380192888       -30.2444547618238     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.0337086372461        10.4954643597810      -0.183383008616664     
**************************************************
     Configuration num.    519
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.317909432046258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09778902849959       0.326696862299149       5.706688711045951E-002
  3.843665623351007E-002   7.79390222558404      -0.213996115029892     
 -1.632786228202479E-002 -1.677343066711781E-002   8.03645798723940     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.23642042933212        3.17724841073463        4.17086816870684     
   3.20855658656398        3.26756328777963        4.50938440181436     
   7.29950940518911        7.22849699975253        4.34875979695510     
   7.26794809937925        3.26610972061032       0.340702948872790     
   3.01941168944263        7.04175682933583        4.28789645566295     
   3.32951222658109        3.40264481445257       0.347879619384325     
   7.35776255821213        7.15691288026793       0.268793914058467     
   3.24152851184594        7.38293344652497       0.327589832493943     
   1.21610636099933        5.07866541940966        6.53200571314604     
   5.18173635975307        5.31471530003148        6.49004890672264     
   1.04728988461605        1.17290776739994        6.54799570896000     
   5.30646935094942        1.18938888277485        6.53162660920040     
   1.42523706389738        5.08952066812923        2.38028807169764     
   5.22581301681761        5.23545460021568        2.34563442813195     
   1.26066196616545        1.28637376257976        2.52468940448323     
   5.00195169753125        1.17387569306737        2.31565386968638     
  0.819303186464159        4.87337717371473        4.20159850917220     
   1.49249852273478        2.99374920927520        6.58704555776602     
   7.36403365753231        5.02472918778845        6.89716061074477     
   5.30951345349496        5.02316149511971        4.44049412630036     
   5.18755682434984        3.05620457467278        6.49711944357434     
   3.17722644222153        5.24965576933686        6.17502388284268     
   1.48802687340435        1.36512681204857        4.25510463961201     
   1.03924327560059        7.00646599411497        6.09752064854249     
   7.19223643401286        1.56664263975280        6.22496490490159     
   4.95682261342372        1.43561492495384        4.37326579754162     
   5.62517105930521        7.05366926859458        5.95266268181039     
   3.37237616387568        1.03700506927637        6.74442317844593     
   1.49466541205402        5.42684932283431       0.573829672052860     
  0.614441236142719        3.28982594760220        2.16055306451284     
   6.81532428466639        5.95224812637986        2.03535959149014     
   4.93602089519940        5.17318471884027       0.354264906232261     
   5.78079055657672        3.41896511238118        2.21572762479990     
   3.33430000483680        4.72027756922644        2.84140218404100     
  0.844317008766411       0.813136909734861       0.480291556041463     
   1.51316145706258        7.00195497119230        2.49271062663850     
   7.21004540565306        1.12007326555504        2.78335293636198     
   5.46034041268415       0.962255033072138       0.508875173176028     
   4.54677778992692        7.10436101484588        2.26345441853854     
   3.14042322045617        1.89252912900015        2.12673624034930     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.808004907449     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.03411342744660       0.711272591606602       0.519907302409783     
  0.957033276851186       -1.23586510603461        1.15217706366398     
  4.997009935139573E-002 -0.409726286697017      -0.949330416877261     
 -0.339193555150952      -0.118285098699423       9.024761550022763E-002
   1.13020203987736       0.146013242220919       0.714399627666944     
 -0.127813191276965      -9.163915538672229E-002 -0.652010314572686     
  0.396325375834581       0.485417656832429       4.892753735787373E-006
  -1.19405301635626       -1.15857540810262      -0.424430326616992     
 -0.157713600239380      -0.963367121321659      -0.743060818351024     
  0.578836581820162       -1.97301434262344       -1.48033005856632     
   1.03228988989091      -0.837119777894796      -0.521268011562420     
 -0.806152833641671       0.547434366575556       -1.35334781599924     
  -1.98550039419574      -0.541810634301049       0.466304223202181     
  -1.38536215166927      -0.278142371988722       0.748722282877414     
  -1.49373971285821      -0.783303206661848       -3.22638343494592     
   2.13666246037886        1.33525299586459        2.82126577224976     
  0.238814510882283       0.351127302520540       0.270804704468353     
 -1.967919886256805E-002   1.24382385962012       0.540643949619744     
  0.194031927327928       0.759691658085983      -0.170948442227485     
  0.945189998394014      -7.466077199984915E-002  -1.18098914398379     
 -0.908293196721149       0.805216825623775        1.01225648298164     
 -0.396400816613994       0.215799169924579       0.294002063156163     
  0.203770636761914       0.412586331400606        2.21669424357528     
 -0.147431026739181       0.267760920225277      -0.396906314037007     
  0.834434536699040      -0.282451975027733      -0.138428942166522     
 -0.484989881561544      -0.264554153615088      -0.771697539711984     
 -0.176244440826340        2.11192091259776        1.03504239340270     
 -0.612453074246421      -0.448800335173676       8.001744239213206E-002
  0.777996784242385      -0.567879075216935       -1.44917758969582     
  0.688972393223489      -0.440215597672055      -0.275973239863100     
   1.65880226001905      -0.313086481050109        1.04315487411349     
 -0.628000125691505       0.504341208194914       0.760522841381828     
 -0.527649082560414       5.405407387080783E-002 -0.157932430574346     
 -2.653173499618645E-002  0.665369000384019       -1.46842425140245     
  0.641158300752519       0.849078954351665       0.803609194753909     
  0.406647312756591       0.320680799273117       0.725921807147710     
  0.320803730575071       0.112919320066410       0.237462010909881     
 -0.133512072287345       0.312385654935469      -0.621842485365865     
 -0.522837567553904      -0.551153148315992       0.837988706843467     
 -4.793934657767553E-002 -0.870288176913448      -0.400441923010372     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.0384398457101       -5.81735645960415       -20.1186964915172     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.6354161447453        10.4475567725220      -0.528225073077970     
**************************************************
     Configuration num.    520
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.317909432046258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90300858554772       0.174574011814301       2.989420998624820E-002
  3.826060218931693E-002   7.85762094312551       2.678716162773849E-002
 -1.670482043966156E-002 -1.716067557564654E-002   8.22199411901016     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.27059159304193        3.26725822125725        4.73606954200021     
   3.36241888506008        3.22234113366988        5.07860089308810     
   7.20709571019137        7.12157692005279        4.94903784665917     
   7.14836901388012        3.29715544201443       0.759558397057615     
   3.21794608661404        7.24742052260005        5.02933036757743     
   3.17078479560263        3.33742409095995        1.23252183523394     
   7.41239812977965        7.08669805051524       0.711209203118852     
   3.32903511350133        7.22638191179356        1.11777290683433     
   1.21322146840142        5.18286659415666        6.89636556769603     
   5.19021596865513        5.21093885547395        6.90096556776724     
   1.22880273428963        1.16212163203909        6.83920394925959     
   5.26558501961572        1.34488008491819        6.98172847525149     
   1.19310194265788        5.06638105044937        2.84137676860650     
   5.33894031977933        5.38716356889081        3.10396227797095     
   1.17628780666456        1.18373369336693        2.79218954273130     
   5.32096032695968        1.51104483084437        2.84321252399712     
  0.899530694074393        4.97607900021920        4.85696324574039     
   1.55990410987865        3.23131741806370        7.03278973772545     
   7.04829812554736        5.27941097834827        7.33866872916267     
   5.54114016368686        5.04466927023066        5.14821440476587     
   4.98850864198292        3.27253656477577        7.16416230953716     
   3.34123894246989        5.39564677379181        6.57466962084409     
   1.30294203049861        1.44456463046376        4.81314401199908     
  0.990924166219448        7.15854629040302        6.74359986338425     
   7.16421926206456        1.56022347845403        6.67962630924874     
   5.12997548151836        1.77768634052955        4.73421351060328     
   5.44787433552897        7.20844445494990        6.55816691161209     
   3.10817521456190        1.04664402513822        7.04473104863974     
   1.27649571878437        5.14026887783815       0.956902522967624     
  0.922183813014333        3.16221890058776        2.81797254512796     
   7.20412216222147        5.63778210565763        2.89302868580556     
   4.97769605226112        5.91732467900179        1.14866804277074     
   5.57753379772082        3.55775634587601        2.53623385630027     
   3.24634261551738        4.98905141200274        3.14857360418826     
   1.12990905990862        1.31772976860084       0.732780744165505     
   1.65767241575273        7.11844136903256        3.00595948863354     
   7.24656595349685        1.13236517028662        2.92238862639794     
   5.47146441062263        1.34349954649346       0.841859507428286     
   4.84177392892480        7.22868401043885        3.21467167880932     
   3.46152806341810        1.81835876118614        2.83377239806858     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.753224958098     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.709082662194964E-002 -0.694007206193841       0.638812261186456     
  -1.07468012016456       0.398487506487940       0.485648610512362     
 -0.181209034933764       0.775974528162907      -0.134194412623059     
  0.438626481380032      -0.707656111920530      -0.643622407365654     
  0.372321699312883       3.720718418924197E-002  2.562706385586858E-002
  0.288645455049558       0.189974739291295       -1.56697005193205     
  -1.26818679716957       0.961063998748698       0.404122232026611     
 -0.181941355550399        1.02796128838839       7.214926983621975E-003
  0.868650880800553       -1.26260351764749      -0.102366767896891     
 -0.339492546968551       0.853367408644062        1.50961873558381     
  9.283364645090582E-003   2.25168256917606       0.709859574719800     
 -0.717014586754343      -0.490918019614717      -7.407403639063802E-002
  0.894918590224205        1.11220755328773        2.16106609086204     
  -1.93099080465778      -8.412631451015810E-002  -1.16883931182927     
   1.14242671803144       0.550221154052377       0.446931678809976     
  0.339495994360765       -1.01410213848149      -0.193676293352980     
  0.147928125638357       0.464733214629190      -0.211598845663288     
 -0.461385674435076       1.961835454239841E-002 -7.738120506659935E-002
  0.852169436203176      -0.652754779083616       0.736015842496840     
  0.531252629759008      -0.519737895561705       -3.31525141422124     
 -7.811970176633060E-002  0.888122393228206       0.675400224406425     
 -0.961641562007668       0.177507702638736       0.201420621654697     
  0.707629032423301      -0.575452783683773       3.877732708092631E-002
  4.244238952993996E-002 -0.936261213706039       0.306478525923371     
  0.465513018449835       0.306325792679521       0.289439591867488     
  0.570160960331072      -0.206514331790679       0.618338223393511     
 -0.319917013816412       0.592343756684791       0.394651297069566     
   1.26443416598524      -0.720950776025219      -0.477071225451260     
  0.446644709329102       0.559637397392607      -0.525291037287622     
  3.587172919873120E-002 -7.109784039240366E-002 -0.964768223031475     
  0.125258186583715       0.651667600524281      -0.674964646936038     
   1.27067019908273       -1.53203684357600       -1.37483638421191     
  0.235511037390226       0.188328842051985       9.800534257222705E-002
 -0.131055972047593      -0.812972314953942      -4.060237987482791E-002
 -0.232447434023157      -0.753453614408055       0.678714029092321     
 -0.235128290984812       0.495563659124115      -0.459242851058678     
  -1.48368432491304      -0.419100751869558       0.469918419814035     
 -3.804374344727606E-002 -0.562067665389073       0.422475333104326     
  0.194397842267618       0.226331460723155        1.10300392575150     
  -1.68241020489422      -0.721413763613714      -0.446022030107402     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.98017321385747       -30.9948980868219       -53.6796925231425     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.9075561948657        2.11528139445007       -5.46641789788147     
**************************************************
     Configuration num.    521
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.317909432046258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91063780242877       0.160621375108524       1.693133404971172E-002
  3.822466787897146E-002   7.85396229294317       3.573786838641332E-002
 -1.670354152160019E-002 -1.715936175739733E-002   8.22136464461287     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.27148750928436        3.24639070111329        4.73614276896512     
   3.36697003560400        3.20541708514705        5.06791664247104     
   7.21112803683370        7.12210511562025        4.96387383266383     
   7.15962979278381        3.29009883881466       0.771714078846461     
   3.22845306167875        7.24166404003495        5.03492972682121     
   3.17128212141580        3.34699694857951        1.22765649883910     
   7.41376991214208        7.06178955006594       0.703967732247956     
   3.32682116165061        7.21294482213219        1.12895599323079     
   1.22523635013853        5.17357515638869        6.89681772159439     
   5.20534153411354        5.19571687011889        6.92343049517330     
   1.22080886367711        1.13856639748383        6.83622024987969     
   5.24077985801999        1.33825582729975        6.97927522328224     
   1.19844542822365        5.06514106953537        2.84417372113019     
   5.34700768046341        5.36879803478639        3.10154800983286     
   1.19134645458347        1.17312331711279        2.78453292029509     
   5.32790899705275        1.49941190821317        2.84182337005374     
  0.935044935926328        5.02256148985095        4.91941341703703     
   1.55661056355856        3.21687944463928        7.03454438163303     
   7.09313496720822        5.29041135143174        7.30159612396589     
   5.54442007920318        4.95643417091996        5.12333177571651     
   4.96907423763488        3.28547117303938        7.19556075675260     
   3.34674775715384        5.41371820523754        6.56936912318429     
   1.33066877971800        1.41288958269789        4.82016036029163     
  0.997293164230056        7.17001752987673        6.72640720801551     
   7.18966983851862        1.55785349716325        6.69907541652471     
   5.14365888117542        1.79651579039368        4.71071300683443     
   5.45402770634833        7.17853550518931        6.57679945216280     
   3.09906594297588        1.03542004011270        7.04938368480199     
   1.26933876343621        5.18562260549208       0.910790547674234     
  0.929215986676790        3.12189068680055        2.79831525034330     
   7.21779997313671        5.62982510854292        2.88062303751075     
   4.95816651392551        5.89642824566221        1.14701557512228     
   5.58525695494681        3.54039947877284        2.52588933834453     
   3.25130718714292        5.02460305525034        3.17167986675182     
   1.16863206267433        1.31421072024865       0.742077242101180     
   1.58832631238859        7.10065923436571        2.99964937748788     
   7.29214405145613        1.10326203723668        2.91024223069694     
   5.37824888145336        1.42401936796768       0.827479630107361     
   4.84111227639410        7.24069430500172        3.18535937272044     
   3.45532575966888        1.81943415151374        2.81964472169734     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.712589079259     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.349478109617947      -0.461992495866808       0.639137616710718     
  -1.13575526732370       0.716606748711545       0.604563168426549     
 -2.341195559164208E-002  0.462587467334522      -0.249648919907282     
  0.411005228783824      -0.728256249301551      -0.819335887345939     
  0.162842963186103      -0.138332234963362      -3.431140907042232E-002
  0.416374029698211       4.816173343219579E-002  -1.70236075191230     
  -1.02690733379126       0.873979573627367       0.435536838598287     
 -0.430409069602381        1.17206844107459      -6.767386484631312E-002
  0.911151261839066       -1.22612231193173      -1.123680938836964E-002
 -0.434501470575735       0.881420898371356       0.848878399493066     
  0.263318754526985        2.69178812522665       0.801612611250605     
 -0.467940863545524      -0.387099610687058       9.539727434282548E-002
  0.835924875544026        1.17009098817962        1.97725882638586     
  -1.87446039783364       4.968737474251625E-002  -1.07801995922455     
   1.17483640482383       0.522736893705123       0.484260561619539     
  0.133104441855833      -0.972749192761730      -0.559670600451551     
 -0.153865109484301       0.112967851017846      -0.351659567180872     
 -0.428310312387852       0.277841289798320      -0.100074482765788     
  0.424026487100656      -0.803623331232980       0.825675938626495     
  0.426663610972014      -0.158952135051821       -2.84691687499054     
 -1.663829447537394E-002  0.796842275470452       0.506001924443803     
 -0.824168019102837       2.715876582945902E-002  0.291423015526212     
  0.580015849731242      -0.461164010430324      -4.678845530002802E-002
 -4.500315246815841E-003  -1.37668670338437       0.413588575684390     
  6.458086857384418E-002  0.237984295480642       0.219848088048174     
  0.706169083788885      -0.369714288320197       0.813840778724169     
 -0.296628542062303       0.686894903178981       0.235768642546573     
   1.32238842404640      -0.722440340440521      -0.619364518944931     
  0.519857309439059       0.429361755296835      -0.556618542603114     
  1.547494270575575E-002  0.137948957413522      -0.725334208334636     
 -1.563924608161349E-002  0.448353768824783      -0.562599365182133     
   1.53525806270473       -1.69617826035862       -1.30972869603141     
  0.242862750182641       0.291359362141720       0.199197427447440     
 -0.160453146083521      -0.958000295945614      -0.144706491530712     
 -0.361129685491411      -0.786100680314090       0.630976699516970     
  0.205612047552043       0.930568963527665      -0.409400900358719     
  -2.04857997697509      -0.308575285023615       0.362405653440768     
  0.271915179275557      -0.778400416478190       0.743630247008865     
  0.334604368516741       0.165891689721608        1.24338722947166     
  -1.62285481740942      -0.778509344368149      -0.186787870603419     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.7221903580993       -34.5498824747687       -58.1450395103358     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.8582410312565        2.35621933183315       -5.88074065363049     
**************************************************
     Configuration num.    522
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.155711368594647E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94103231649149       3.784236736013223E-002  0.152411915037415     
  3.799290003450501E-002   7.94575991399764       0.371809624321544     
 -1.672321053332794E-002 -1.717956751387685E-002   8.23104559262275     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.29085479590795        2.28322137335784        5.23665639236293     
   3.38351535612081        1.69531577965707        4.68542691964840     
   7.23679624329728        5.93007146596394        5.68726126647178     
   7.39833003431781        2.15909881601709        1.21472628929905     
   3.54145404953175        5.73108275514214        4.88667188683185     
   3.45621117716409        1.49893150468077       0.688499504524168     
   7.17428701264049        6.04779367790141        1.41726430409577     
   3.29998645127483        5.48750729651915       0.825257742771090     
   1.58450335857889        3.66459234471478        7.09318958067594     
   5.13634482185842        3.68524573607966        7.27283273036118     
   1.20794242506557        7.71849399216198        7.18870063407871     
   5.26836870988017        7.90633504466045        7.21093822128226     
   1.38425715217418        3.93410346584946        2.94616520409879     
   5.18733076963605        3.69591151500681        2.97799353090899     
   1.56606381557735        7.56759186687221        3.20846037865932     
   5.43198328322055        7.90754578738082        3.35417798976913     
  0.854345007135666        4.38626116245601        4.88758551281271     
   1.41162370170401        1.80402575984837        6.64110555466660     
   7.75177072632943        3.66275849035108        7.75057162886016     
   5.53519806752856        4.15472474702934        5.45361096811650     
   5.18737317690071        1.91702539751751        6.78089458020087     
   3.28921413189731        4.09347870871488        6.66383357419139     
   1.74411462142081        7.33651926711510        5.09867816534270     
   1.10626174251028        5.95503984883730        7.54911675885985     
   7.25100692512455       9.784639369988349E-002   6.60430242610869     
   5.07948389522570        7.45108802553539        5.32552908015903     
   5.66087958101115        6.10070232204137        7.77862785624658     
   3.45357260394828        7.57405182234407        7.71212100326498     
   1.88967869864513        3.58307206900641        1.06511670834956     
   1.22112410723430        1.89312089005976        3.11802395485259     
   7.15944762550510        3.93426484559051        2.77643723573713     
   5.05583245442678        3.45291374912804       0.941755911920230     
   5.47992558561228        1.87589222084874        3.67719049094294     
   3.28911358069302        3.60094884113661        3.40278859249741     
   1.28669007736010        7.89968488609805        1.28778487017933     
   1.67516683012427        5.64899087645219        2.59911003631438     
   7.21732482273882        6.97420920974686        3.34778317178783     
   5.61772739780145       0.426163245275327        1.17457019567245     
   4.93538841445321        5.46120398182649        2.50467221220524     
   3.48546275396540       0.233432182821907        2.74085225134283     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.409161758216     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.510998322248843       7.338776728071830E-002  5.511512342195185E-002
  -1.42041751207192      -0.306905401582214       0.985948623207711     
  0.177248998835042       0.347345131366593       3.166182992789830E-002
  0.828820889656431      -0.538110020817979      -2.405897554953328E-002
 -0.847355241469956      -0.848005607605856      -0.204212366441483     
 -0.891926263454644      -0.245762584471704       0.450974633162487     
  0.576946653801319      -0.898670931283972       -1.71192906066187     
  0.240563639546030        1.18692376544308      -0.144703402118638     
  -2.66604394823120       0.165519958455738       0.709699679613175     
   1.06321093662645        1.66010106162714      -0.231978185072759     
   1.53003853060308        1.31556309081497       0.742270025289504     
   1.09291742649790      -0.962138462680695        1.24166757164760     
 -0.697428628253771       -2.07413091571917       0.609496927009772     
  0.693646806243101       0.438723303074354      -1.047166618303604E-002
  -1.20150160545455       0.900568662326665       -1.20691378838514     
  0.579230265089778      -0.845528745647257      -0.108941410026347     
  0.867516063495285       -1.63395014607395      -0.167750171927650     
   1.01835341800686      -0.336043045240715      -0.393767004286624     
  -1.70805719922067      -0.138803388086805      -0.626050395690191     
  0.958517511660103       0.468986573930348      -0.154124215247943     
 -0.533512495987625       -1.54316868498331      -0.158964555256183     
  0.447735518464981       0.504590680566360       0.356411195402939     
 -1.959096803127092E-002  0.279956524902494       0.224346747276714     
 -7.649582543573095E-002  -1.02901509292941      -0.249618131535392     
 -0.299142995027175       0.490796105734161      -0.229389872370717     
  2.914256823213184E-002 -0.166536502253938       -1.77019777864550     
 -0.513247397753363      -0.998853361303839      -0.454309987418327     
 -0.443027237423279       0.755852739882637      -0.315574530058452     
  0.121044814756540      -0.806155596621853      -0.973097288043147     
 -0.930416728757637       0.227574932881983       0.755412965759073     
  0.328965439257145      -0.358720239822618      -3.780031743383196E-002
 -0.365006718071390      -0.939218131607166       -1.27848666425490     
  0.795305308905989       0.514550915991670      -0.416161869184730     
  0.721063511592737       0.220636045723153       0.552362935394465     
 -0.197862757326274       0.868437494197433       0.131151194721034     
  0.369749692753977        1.35644953403419       0.451114982634604     
 -0.479101105770574        1.90277144814629        2.43401718040008     
  0.423615023674269       7.822136482773185E-003  8.961360223619935E-002
 -0.308599312114951        1.48226959190209        1.10403448384167     
 -3.189111543789531E-004 -0.431412776810893       3.286283881375209E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.49812850878832        21.2612324793142       -32.1353133174718     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.50051780168166        7.91139955912619       -1.20143011520783     
**************************************************
     Configuration num.    523
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.155711368594647E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94298009505321       5.427098501970556E-002  0.169844287843477     
  3.800328255793962E-002   7.94796785018323       0.371999406111626     
 -1.674334565435462E-002 -1.720025209895194E-002   8.24095595635345     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.29720420350065        2.29130370208039        5.26801062710915     
   3.40644176266584        1.70529619830298        4.68933848215365     
   7.22825197929058        5.94908816635190        5.71884415006284     
   7.38714489695796        2.15621226084075        1.21784592331608     
   3.54934414933546        5.74404109291945        4.88639095777718     
   3.45757122273171        1.48110734900308       0.707434979717131     
   7.17055610839416        6.06965633738477        1.41601617025136     
   3.27424041310868        5.48453978184202       0.818579297430378     
   1.56789602784598        3.64954593467951        7.10722546437577     
   5.14617652812821        3.71083370172645        7.27904232383335     
   1.20985448916189        7.70692685575404        7.18396230269724     
   5.29532286058495        7.92685857311502        7.22848597658355     
   1.39706165401528        3.93561986201239        2.94960128223911     
   5.18409649207320        3.70008479815763        2.97541593711680     
   1.53267170143686        7.53512994305431        3.23869414462795     
   5.47423777117924        7.89818189170575        3.35644385993965     
  0.865246646270527        4.32102914335617        4.89703631235100     
   1.44227078315042        1.79172233082255        6.64171118762096     
   7.74625853712056        3.62484194715456        7.75086896360668     
   5.50537755376643        4.14609943965863        5.43521043134259     
   5.17670554411659        1.90389154179039        6.83432243279413     
   3.27968708379572        4.06853964834380        6.67180012096418     
   1.75767674389623        7.35362254321852        5.11929498104558     
   1.10468257323159        5.95169886169463        7.48228764715008     
   7.22007896375465       0.127940029779559        6.59154380763857     
   5.06532934705759        7.47207185626524        5.32410673830609     
   5.66438911925270        6.03236205510541        7.83126473602566     
   3.50290555664011        7.59419510099749        7.79399999651223     
   1.87170419193397        3.56307973320534        1.04438308268020     
   1.27809622376604        1.87235741895535        3.06138877821560     
   7.12340853692553        3.94039649397937        2.75747931960047     
   5.11377975975869        3.45204240563653       0.972947657939537     
   5.48307393272642        1.90503311318304        3.63345997112761     
   3.33580837947682        3.57532492237380        3.36957172677683     
   1.34658148634808        7.89296456890205        1.31206384684020     
   1.66593779516910        5.69890232871569        2.60383525705179     
   7.19712597635687        6.92642970505923        3.38778894061304     
   5.62293782740198       0.432993997660466        1.15292795407156     
   4.92450224656584        5.46532028751400        2.51614425249925     
   3.50280399073153       0.194398839222433        2.74747525032618     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.452517846003     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.596416584697258       0.219307788351267      -2.135800045648675E-002
  -1.49443074224240      -0.430358636738455       0.873476768613259     
  0.442638847103718      -0.210335891292419      -0.187742379742332     
  0.907409068971482      -0.407170340828843       5.879454006070287E-002
 -0.865155806565481      -0.953503232880627      -0.210209198678151     
  -1.04553712432013      -1.753461046455044E-002  0.718462168015799     
  0.531734823969943       -1.12854046476862       -1.54288948614396     
  0.396247455926615        1.10096924806037      -0.105709262308579     
  -2.24947876484418       0.655261213504905       0.429554242825920     
   1.14977155073563        1.41302750429533       0.176326667917141     
   1.52348572009943        1.76703523165809       0.607223384910979     
  0.714192911989079       -1.40668138684635        1.38841043480675     
 -0.613825238967107       -1.97147933264865       0.428043588758473     
   1.06182865781031       0.811973886812494      -0.423708331584804     
 -0.699284646691594        1.53281896304418       -1.53810183007862     
 -0.235963529701118      -0.570202978675700      -0.186635147937337     
  0.492020982518753       -1.15367909910203      -0.313452985159534     
  0.816719206024247      -0.820940676596128      -0.489743106258645     
  -1.86481609633448      -1.558207153081502E-002 -0.870962367577185     
   1.10035394792425       0.474787854814190      -0.106127259229806     
 -0.411339074803558      -0.878261615310724      -0.347815311330106     
  0.570931476900281       0.395192218392034       0.408937401829607     
 -0.172976466292469       0.150924365949061       0.339051568695669     
 -0.204071055080929       -1.22762377725276       3.561539822242073E-002
  0.225097948249724       0.300674271024937      -0.127909831361954     
  0.206277735905578      -0.181018672533969       -1.35667445710117     
 -0.505668495396956      -0.659969735535238       -1.00623506954688     
 -0.576654209115760       0.463167177238364      -0.654427509743662     
  0.108096978318751      -0.303325189900929      -0.671036928336188     
  -1.09969351484591       0.318637530414336       0.993797569608192     
  0.750200933930733      -0.305520152810349       0.112254349648185     
 -0.610944698963664      -0.939463491621667       -1.42042700378390     
  0.986228940588422       2.128876265924284E-002 -0.107106100466486     
  4.194793050232547E-002  0.382991789284592       0.636691853547429     
 -0.586587555245558       0.680663079298036      -7.856115112310967E-002
  0.358741868451724       9.267750668410374E-002  0.584520969953643     
 -0.370082729442108        2.00599245033828        2.32003726881950     
  0.717966824025563      -0.281705105407096       0.385274312904119     
 -0.356610487534718        1.44140417618535        1.05652770153006     
  0.271636833183137      -0.353839294658987       0.208829382951585     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.52063311908961        15.8989336603816       -34.4610500407571     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.908719365971696        10.0664198408494       -8.92022950819525     
**************************************************
     Configuration num.    524
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.155711368594647E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94452225915485       7.351551464634352E-002  0.187804015168041     
  3.802950148526896E-002   7.95297761985497       0.371113620521973     
 -1.675917301878587E-002 -1.721651137375937E-002   8.24874607284901     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.30596379974084        2.30352740150939        5.30085747070022     
   3.42697941973734        1.71842159475355        4.69352520582430     
   7.21955422097621        5.97352239114520        5.74797164150037     
   7.37685959173990        2.15821724914508        1.22096783464552     
   3.55379175660483        5.75966734402569        4.88480585465226     
   3.45593747653440        1.46651890158063       0.727662352217341     
   7.16866714672554        6.09587442731424        1.41016836992659     
   3.24886555065363        5.48540427949097       0.810147003147594     
   1.54177762174759        3.63957169236882        7.12000790352227     
   5.15925384855902        3.74525708332380        7.28291234918540     
   1.21758216033447        7.70873615675586        7.17635362710942     
   5.32421850602718        7.94570236305118        7.25061218631143     
   1.40819382074358        3.93096070996088        2.95449858234809     
   5.18586553734563        3.71219293103702        2.97177252363236     
   1.49357588357765        7.51063111012209        3.26140095121520     
   5.51680416987066        7.88996804347447        3.35732786444177     
  0.885644824728236        4.24588221478273        4.89695471339656     
   1.48972060561630        1.76515164687150        6.63434946226951     
   7.70785610476930        3.59247707669592        7.73973002328607     
   5.48763949432244        4.14357092103132        5.41190802522932     
   5.15788212920659        1.87184179289348        6.88588171833192     
   3.28044655621664        4.05047414214606        6.68641767940582     
   1.76831096511318        7.37466118741415        5.13970644212751     
   1.09965525576251        5.93101414259055        7.41120700441961     
   7.18495227993812       0.164546868765750        6.57331016257247     
   5.05215286285147        7.49374320028788        5.30217045423986     
   5.66462985226462        5.96586068659114        7.86476063666979     
   3.54908658642708        7.62470024975321        7.86420428411576     
   1.85972250869406        3.54400577315469        1.00712756973115     
   1.32160318775341        1.85590027804702        3.01662158451343     
   7.09374039087414        3.94357278839312        2.73300395690938     
   5.15715910965755        3.44663550792153       0.988139736813130     
   5.49786943050281        1.93728784676714        3.58994251415937     
   3.38476537005903        3.55751726679763        3.34312123758301     
   1.39853576817603        7.89851295751715        1.34026174695240     
   1.66005767662807        5.75636555501436        2.61436912929403     
   7.17258548902954        6.90709569781094        3.45857412628190     
   5.63577727685707       0.439088865289447        1.13779549309303     
   4.91192338574338        5.49205025212191        2.54171859261238     
   3.52199053027380       0.150022555764930        2.75476976064135     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.472035852341     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.469684516454107       0.233967033253598      -0.200372342979318     
  -1.40028467342901      -0.636347802802165       0.727995723406973     
  0.557309816122872      -0.574541589455072      -0.319369934983266     
  0.867398305610037      -0.351397378280984       0.246270223761380     
 -0.809574828106148      -0.938836383865172      -0.323014071375574     
 -0.998542437332892       0.161073444519225       0.923024282170782     
  0.412191360659308       -1.16396870244713      -0.972146605590466     
  0.626048002681438        1.16209305844671       4.315505952251596E-002
  -1.56502293191716       0.592972347771198       0.226384367357498     
   1.03830911683909       0.872702474406536       0.351218942828278     
   1.45543448811627        1.80908924327686       0.445831809303505     
  0.116822398358056       -1.55271877953405        1.30161159085045     
 -0.635435872553027       -1.68995361766630       0.229236800753582     
   1.50148505532102        1.08087900394840      -0.806784409395972     
 -0.245868016254431        2.25733572929022       -1.56576150461330     
  -1.14761530572184      -0.241663351497507      -0.123441189435313     
  0.237664974648256      -0.741803690047234      -0.299530724702252     
  0.543461450446925      -0.724464911414876      -0.405496281808008     
  -1.66165927642585       0.107273044002485       -1.05746271936747     
   1.15267927611049       0.473459949162375      -0.106479907858872     
 -0.317355332669674       7.067514335672399E-002 -0.497053126707907     
  0.264156349081992       0.431755996029896       0.490839213075599     
 -0.302823287508034       4.950531232954823E-002  0.314662700359543     
 -0.251069904436585       -1.11738476600601       0.356313733701255     
  0.753323065072065       3.868480500985882E-002  2.778277888521908E-003
  0.377122505630483      -0.207208501935360      -0.748280026327589     
 -0.411689792789836      -0.373887285141457       -1.29048820424438     
 -0.601925454717859      -1.809094369745671E-002 -0.931842806636835     
  3.829914310568244E-002  8.348733521181388E-002 -0.528221814415302     
  -1.14838945312237       0.399819761065146        1.13062049601791     
  0.999045010813436      -3.951112014428473E-002  0.187925535204503     
 -0.861363616932385      -0.763674392193873       -1.14701275866259     
   1.03522204423411      -0.435616848440177       0.143362787873150     
 -0.564485823910859       0.480416825594212       0.597335076759934     
 -0.992553334984951       0.456033381960486      -0.330499535459082     
  0.311319206526217       -1.34134854252957       0.605122294177095     
 -2.147592210886200E-002   1.74929658632455        1.59971966929836     
   1.02475859466661      -0.580962326392045       0.566566865565101     
 -0.315906498220533        1.20344023023665       0.864567247145166     
  0.466864814701323      -0.188359445363664       0.331548799231060     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.604226674144012        8.32934895439210       -45.6645632482251     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.83761067280728        7.89957328759318       -10.1358386224969     
**************************************************
     Configuration num.    525
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.155711368594647E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94715589311382       9.085786990987367E-002  0.209423100109382     
  3.806340198400052E-002   7.95992925189584       0.371111908197919     
 -1.677501945610035E-002 -1.723279024193022E-002   8.25654557688537     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31558582130227        2.31433300534148        5.33570546920072     
   3.44621789299436        1.73121769392225        4.70025707985846     
   7.21230522648149        5.99707509440592        5.77943173256631     
   7.36952486727066        2.15944593115846        1.22776971621397     
   3.55662028942784        5.77471119786574        4.88659964987689     
   3.45314460481873        1.45188943486816       0.750714683632961     
   7.17142019678507        6.12098540693324        1.40543680069193     
   3.22401473563423        5.48849191442643       0.803237181448986     
   1.51108812769578        3.63240326910489        7.13180605479154     
   5.17629692097606        3.78712110585937        7.29018489683191     
   1.23306370846817        7.72459553531651        7.17032653595444     
   5.35530289901812        7.95887716263385        7.28181123445657     
   1.41818029165641        3.91770796965584        2.96292156334605     
   5.19536892852220        3.72929982636771        2.97290489582726     
   1.45316765081103        7.49643598112940        3.27830586487584     
   5.55547923784825        7.88089272360870        3.36152072973215     
  0.906988714809117        4.16097875208965        4.88656369532089     
   1.54798786744522        1.72472008729234        6.62085519063868     
   7.64526974685733        3.56372004021589        7.72429667506959     
   5.48666491306709        4.14855867439320        5.38955332825249     
   5.13499279985358        1.83121071737019        6.93095621095034     
   3.28431875318794        4.04025312387210        6.70802797638206     
   1.77371693527228        7.39600372733263        5.16342849956164     
   1.09162329593913        5.88984006878413        7.34615533595787     
   7.15563800532598       0.201628709988660        6.55871454768778     
   5.04378891554708        7.51794544397556        5.27260274918378     
   5.65939528363983        5.90089500635020        7.88244275960642     
   3.59237985295360        7.65121424337499        7.92413901084350     
   1.84865741883178        3.52555260769237       0.959473064615778     
   1.34709123742837        1.84503257913463        2.99034449196568     
   7.07676735832075        3.94762846988981        2.71040038211528     
   5.18332462489706        3.43078638203273       0.994415859735715     
   5.52805546817072        1.96544193752660        3.55009225098519     
   3.42831176288577        3.54740041209139        3.33080469292672     
   1.43634363851688        7.91107634886344        1.37211815640866     
   1.66471266997036        5.79482098134533        2.63751697894220     
   7.14856787659294        6.90867956682594        3.55609789336168     
   5.65778709587843       0.434654054948365        1.13146170501713     
   4.89297638565416        5.53853918566121        2.58391543529674     
   3.54687660267659       9.864605602946483E-002   2.76757102685945     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.453162555918     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.329288938689078       0.194297394793668      -0.393824049999701     
  -1.23022654397200      -0.892329247666113       0.649455447317106     
  0.666212749589307      -0.837894767618649      -0.389948782402861     
  0.787897052884116      -0.347299436333144       0.378778407214969     
 -0.742751609737168      -0.801463666970735      -0.444189270071050     
 -0.846097078216935       0.335682918638603        1.05312561116622     
  0.189106404712570       -1.11304141049181      -0.322082430383145     
  0.795821357028948        1.20200072151643       0.153152043213506     
 -0.981786196397045       0.530842738773040       9.501053487014806E-003
  0.911517897144924       0.276203096320497       0.390512048380605     
   1.33548961603914        1.19445285719094       0.258238421056709     
 -0.600045155598439       -1.58876692815316        1.17090890669433     
 -0.617908199608253       -1.60023477255861       9.849706125082769E-002
   1.80139360788097        1.30440857895198       -1.10768582396503     
  0.122589161195292        2.82171943043893       -1.31521874000655     
  -2.04932882103354       8.125445133811847E-002  9.466182441650754E-003
  8.707668006872107E-002 -0.371020815582050      -0.240423327957736     
  0.223426559426725      -0.351983210395308      -0.209730669079232     
  -1.16602624581095       0.144573358770808       -1.23907254492586     
   1.08299721095929       0.431291550040595      -4.427393084451379E-002
 -0.256374493634049        1.00155836939589      -0.634923082974482     
 -3.956418086271586E-002  0.417713090360477       0.568290949790026     
 -0.380851016921433      -7.198816246981756E-003  0.168642746276654     
 -0.239331792172654      -0.547579191432540       0.671959860680100     
   1.33270729160673      -0.219828481141189       0.139494924081436     
  0.478749954705356      -0.249088359985037      -7.105911375524343E-002
 -0.227846551681594      -0.100863932525061       -1.29292306055894     
 -0.651817668213557      -0.531079434480542       -1.09100788968633     
 -6.705296447057066E-002  0.320329762678625      -0.293989287017772     
  -1.09668145069300       0.466475182809225        1.14912644643116     
   1.25346303371952       0.347808446756767       0.207947637372383     
  -1.06933989535215      -0.476035572774274      -0.734357009679342     
  0.941490934257911      -0.744451470864900       0.316622643436224     
  -1.19099379999455       0.531963764055505       0.488286581691369     
  -1.33240239142990       0.216908096766609      -0.585149034276756     
  0.236464500311415       -2.32407846811625       0.487232066260806     
  0.604017078990559        1.29825565138555       0.578410390326287     
   1.26701498140877      -0.805682808760143       0.608850818929605     
 -0.131392696097138       0.722313128640167       0.568425669716750     
  0.480353568901408       0.101647355791338       0.330151452384141     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.262107263140256       0.582203867161809       -55.3837831798869     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.35602684995940        5.23485905746101       -11.8521283334434     
**************************************************
     Configuration num.    526
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.155711368594647E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94993491236910       0.108536834846278       0.227468282346776     
  3.809548692210034E-002   7.96695592833387       0.372189313575416     
 -1.679301982897470E-002 -1.725128182406934E-002   8.26540523273210     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.32667966082967        2.32756643782742        5.36841530201874     
   3.46123875613795        1.74303137317789        4.70862092834435     
   7.20521595371760        6.01996798901201        5.80865943192482     
   7.36260552044489        2.16195174176774        1.23231829139242     
   3.55613941732731        5.78823945126282        4.88926727045576     
   3.44823186058937        1.43942339376751       0.774301052868989     
   7.17569737646917        6.14705470021283        1.39740283102860     
   3.20154426685473        5.49398958018302       0.796809203420741     
   1.47542484592426        3.62634676134952        7.14251805395983     
   5.19387416548664        3.82815184561375        7.29582719335676     
   1.25684380530349        7.74810515104083        7.16626866833981     
   5.38379183826565        7.96517807705282        7.31674549465740     
   1.42643193064748        3.89875603488332        2.97101681922839     
   5.21181294135158        3.75133579667357        2.97126086714661     
   1.41384729357017        7.49385325399445        3.29069795062080     
   5.58557990138045        7.87377503817785        3.36504416989359     
  0.928719737173370        4.07147228047338        4.87785562551763     
   1.61267196292274        1.67395137877712        6.60061788737908     
   7.56921263617532        3.53982096497980        7.69357065760434     
   5.50119530673381        4.16272766406948        5.36462751319485     
   5.10712549296849        1.80029455739903        6.96202414700590     
   3.28581424217456        4.04137777434167        6.73305470830614     
   1.77614353123379        7.41531004109924        5.18802070342865     
   1.08117354115856        5.83388675409554        7.29291936565768     
   7.13844072250524       0.235076017972305        6.54278974633771     
   5.03975385897019        7.54047378178754        5.24233438439620     
   5.64664498614011        5.84025443468848        7.88576594078996     
   3.63152084234206        7.67063157689851        7.96480803229156     
   1.83623777490583        3.51179735609754       0.904048752146956     
   1.35838356400875        1.83748816279235        2.98645486929717     
   7.07394365142896        3.95790013848228        2.68203143544633     
   5.19312070247404        3.41175235317333       0.986099187330711     
   5.57632826608998        1.98508551890080        3.51282519578528     
   3.45581395110804        3.54703253349927        3.32685846942434     
   1.45518722724120        7.92497133634784        1.40598602127101     
   1.67502427945894        5.80169226104053        2.66618894857128     
   7.13689634890131        6.92529668043843        3.65208195872006     
   5.69319345791405       0.420329636411202        1.13024283393474     
   4.86623858234783        5.59548667663266        2.63785403086135     
   3.57987218567369       4.757082375275605E-002   2.78630742369230     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.384015979449     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.166768572685196       9.253717375897795E-002 -0.643648530656396     
  -1.00806954704905       -1.08014360004490       0.591873197530049     
  0.774667381250198       -1.03622875602672      -0.423955336242766     
  0.708132230683614      -0.307030868963161       0.462688308135653     
 -0.679027119977952      -0.651380713863178      -0.549453791268021     
 -0.619035362077680       0.445022444452519        1.06792225523134     
 -6.488774455773662E-003  -1.09033803987514       0.159216970517825     
  0.881707767243892        1.16614707030033       0.227819459884405     
 -0.427685160003357       0.541229729212854      -0.252933414936570     
  0.747017061509273      -0.238250824852135       0.329070228447638     
   1.15093278234721       0.312587502632449       2.251865511065251E-002
  -1.18085299163999       -1.41662107979110        1.00840116263094     
 -0.585212497278530       -1.61249515836484       4.972699985385584E-002
   1.75310150281608        1.34059840162087       -1.10955864544252     
  0.393099449559650        2.89062570130888      -0.963225763480938     
  -2.73240340092829       0.305290470203442       0.199850120051850     
  1.113347674780776E-002 -1.948444546921218E-002 -0.119319823673616     
 -8.158155108746182E-002  0.204804794145926       5.300277937593731E-002
 -0.612673024090604       0.111174170684270       -1.26651160451519     
  0.910373361782045       0.346942047296521       0.142502146682119     
 -0.205066304680149        1.55709515972647      -0.726354888809684     
 -0.196689656448872       0.366379418271824       0.609673664592840     
 -0.422832012617484      -3.851956272438632E-002 -5.287055940647296E-002
 -0.203582286138077       0.132173268527358       0.991247741324022     
   1.75853608745675      -0.441164042472298       0.310206998953858     
  0.523755783098080      -0.282792110803725       0.535497415509045     
 -2.201786366505042E-002  0.212283430738077       -1.10444115025325     
 -0.791165313889429      -0.947598269104348       -1.04170666731113     
 -0.164300866980984       0.351224025869072      -6.567149942318545E-002
 -0.988667239580775       0.496194867816388        1.03692535624594     
   1.39650738390184       0.748144004266812       0.176685486853672     
  -1.20163983690362      -0.194093959911140      -0.420036852296416     
  0.714678409297632      -0.845753006828062       0.376344446560872     
  -1.42669916292341       0.492107044138326       0.344303274501708     
  -1.52235018974813      -2.515882070559729E-003 -0.830447104708808     
  0.127399921181776       -2.52307712651147       0.381342525139760     
   1.23388569201440       0.924956170379148      -0.316386559087846     
   1.33057078234140      -0.933301945520352       0.517387388563430     
  0.184868638918243       0.183217968426570       0.200377546083763     
  0.310788661753388       0.483340996213081       0.158957160327038     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.63209859178326       -6.71812634964777       -60.6347125765540     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.04476122783455        2.68115089334800       -13.1793692422563     
**************************************************
     Configuration num.    527
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.248693298666587E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95331858347993       0.125051669995999       0.243684413035413     
  3.813128799636700E-002   7.97513970913819       0.374219480237038     
 -1.680644287327319E-002 -1.726507116764280E-002   8.27201195991538     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.33862508701150        2.34087993584729        5.39886703634511     
   3.47359431331499        1.75174799857453        4.71659989286473     
   7.20054364747498        6.04025447595423        5.83541365430164     
   7.35895031385580        2.16359448297594        1.23525746275949     
   3.55538164424277        5.79945600216108        4.89059956454375     
   3.44159284242845        1.42774683687779       0.798566830651643     
   7.18063252013902        6.17176304536081        1.38918184540278     
   3.18327576774672        5.50138681075151       0.790546818710643     
   1.43989026812654        3.62132541390566        7.15009404180477     
   5.21202835363981        3.86631473013040        7.30001521275831     
   1.28528075334908        7.77358859265192        7.16211190628832     
   5.40966862791101        7.96566398942720        7.35557048627443     
   1.43364906103723        3.87366507194269        2.97910977028294     
   5.23561434081418        3.77759564191220        2.96632979033233     
   1.37866904832955        7.50552107612474        3.30009867890938     
   5.60291177169365        7.87167845561870        3.36594372706709     
  0.952380210648818        3.98493914705345        4.86676650271910     
   1.67823543591536        1.62249359306596        6.57425868241738     
   7.48576189305388        3.51812397688456        7.64784363370479     
   5.53168522525550        4.17581179726809        5.33806500143814     
   5.07482418056565        1.78881043683039        6.97869067202470     
   3.28439901546015        4.05239249333102        6.76435067914427     
   1.77173399181729        7.42765707107143        5.20914812857611     
   1.06840664851403        5.78369488286758        7.25437908318085     
   7.14416343733089       0.260114494531778        6.52628849573747     
   5.04481291538163        7.55402981802709        5.22248973726353     
   5.63000207287637        5.79214051081178        7.87480864097843     
   3.65654666533592        7.67738787149897        7.98451629401543     
   1.81586650635474        3.50935580158720       0.850470889750871     
   1.35703862528113        1.83222738786622        3.00095403089327     
   7.08799682005367        3.97631239153967        2.65617823228453     
   5.18672868658904        3.39134466702681       0.967833122673316     
   5.63853669819117        1.99656976955741        3.48234939003777     
   3.46562215783270        3.55091490326208        3.32993404029164     
   1.45076738459283        7.94072745951413        1.43259749561863     
   1.68851058693068        5.77968482007955        2.69773574437287     
   7.14729339731202        6.95096940389405        3.74276328459769     
   5.74395861104067       0.392812576075626        1.13342435852850     
   4.84202836749702        5.65196606802041        2.69415133582797     
   3.65743782762191        7.98222389127580        3.17686351352005     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.415241062823     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.096608161843106E-002 -7.535621777178925E-002 -0.965847002765948     
 -0.757819748242439       -1.15135980562803       0.583418087259956     
  0.862111524548598       -1.18559899363021      -0.469017765377491     
  0.613751521575244      -0.183696848155193       0.509254019498193     
 -0.623770755969299      -0.562135636038507      -0.601715349380523     
 -0.381492447424743       0.504078028854369       0.895829493535336     
 -5.438459537562480E-002  -1.10083740531259       0.508699225166112     
  0.884518719694171        1.03232519340884       0.294430173614314     
  1.494827011403799E-002  0.612573155999744      -0.550520020419773     
  0.548165871699639      -0.797151486111335       0.189494055580701     
  0.927735022857005      -0.480142928542423      -0.181208282405631     
  -1.45600569896134      -0.909980429788850       0.761768606331319     
 -0.549364044442412       -1.58161974036885       3.879255865516373E-002
   1.35389606152281        1.14961198267627      -0.798519104779020     
  0.526839166296047        2.39670071257866      -0.637964870454381     
  -2.82241723914673       0.257497086706268       0.546198628767100     
  1.512821091344437E-002  0.319245766675295       5.844216047018801E-002
 -0.310653024161724       0.814838410457398       0.317561089936326     
 -6.239097362666395E-002  9.957465097924130E-002  -1.07000269854728     
  0.632841866236595       0.300322295690315       0.434185270134548     
 -0.113032685344331        1.53020467424589      -0.745531161881966     
 -0.166685530806690       0.331124864844085       0.583777522142951     
 -0.377710094553444      -6.107270310898510E-002 -0.296111170460317     
 -0.181903507204291       0.593634224121646        1.27193625179785     
   1.76080453553712      -0.621085052978996       0.586660945480509     
  0.479677529098680      -0.275145518441196       0.933366610237702     
  0.151710850888713       0.556421248129276      -0.792565750180722     
 -0.902673436335072       -1.13913860717256      -0.811844027786988     
 -0.220639203706570       0.195825989167199       0.207770908922503     
 -0.832975220818888       0.482250031032773       0.809133188192018     
   1.36986650669824        1.04268063644656       5.585972031478561E-002
  -1.20806875851890       3.381719072677283E-002 -0.285505432439503     
  0.416618832942469      -0.814946974324027       0.310358532597246     
  -1.17051838778435       0.432070664261937       0.151297854528050     
  -1.54691313372253      -0.170602671744591       -1.02200202905022     
  6.012351526153840E-003  -2.03895208539900       0.316683604571181     
   1.48729540462377       0.852071542015334       -1.11915213613344     
   1.19821832106395      -0.954919900977602       0.305100447573975     
  0.533812606277675      -0.271592039923674      -0.182126334451048     
  2.610742010419134E-003  0.874139949570418      -8.949871603222435E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.64853273002008       -14.5801225990074       -61.7114155602936     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.04827188564504       0.676099071443126       -14.0032512742596     
**************************************************
     Configuration num.    528
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.248693298666587E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95630424191308       0.140474630438008       0.259173142218285     
  3.815953258641324E-002   7.98221283049887       0.377308622465638     
 -1.681559028940321E-002 -1.727446820613756E-002   8.27651425324370     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35087108792010        2.35232834743361        5.42557475013538     
   3.48430504267302        1.75632468832251        4.72320994565086     
   7.19631165913467        6.05777544526937        5.86049723983846     
   7.35784275856465        2.16542362605481        1.23716014967834     
   3.55352419813432        5.80931081541793        4.89073247281695     
   3.43454997462737        1.41715571374832       0.824062631511483     
   7.18439992953150        6.19351291408268        1.38172987857653     
   3.16737471207071        5.50993946839583       0.783927321889373     
   1.40771880096929        3.61699706227051        7.15295207487231     
   5.23324400153665        3.89861665666448        7.30091897109855     
   1.31628789289799        7.79520235993063        7.15837445079801     
   5.43126851284916        7.96171392396263        7.39807058626130     
   1.44080317203440        3.84078584326526        2.98844005363118     
   5.26480281342866        3.80817953794981        2.96053873303786     
   1.34735186130250        7.52662730870572        3.30573058522059     
   5.60905631025509        7.87110237838731        3.36823036953842     
  0.973822857397844        3.90436400289769        4.86048338830237     
   1.74093697661285        1.57639138679603        6.55339092879876     
   7.40301870520208        3.49635348772400        7.58952242732989     
   5.57221132800245        4.18938201499172        5.31500162787663     
   5.03547881813085        1.79930280701757        6.97804411522854     
   3.27747879564756        4.06945906156653        6.79740714644644     
   1.76367287139053        7.43915964528456        5.21921064767296     
   1.05371756194102        5.74610504125835        7.23503261097177     
   7.17269484568746       0.274303522887816        6.52241963940714     
   5.05623749198625        7.56073552204017        5.21581601780079     
   5.60933089662817        5.76364092206983        7.85597923829346     
   3.67301421832953        7.66428869869423        7.99289420626574     
   1.78995718835847        3.51005177460072       0.801675034598235     
   1.34494091052705        1.82936154609417        3.02732541834373     
   7.11342632874966        4.00786855061482        2.62938452026731     
   5.16003359319738        3.37378704481139       0.945508137502760     
   5.70338311569148        1.99765796251768        3.45777451167683     
   3.46335256126957        3.56089964272725        3.33528124882911     
   1.42675753186835        7.95276326131397        1.44673600064497     
   1.70510032592163        5.73000380351495        2.73183831893760     
   7.18219505996571        6.98917156196232        3.81442952833720     
   5.80740774401686       0.344673803810048        1.13881713234752     
   4.82756160232449        5.70309532307215        2.74683605573956     
   3.69642954596934        7.96898102214808        3.19630118690919     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.573512897907     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.278057093127294      -0.363430408455738       -1.35588060240321     
 -0.530065172445135       -1.10266233049561       0.616052975385686     
  0.953208770620923       -1.25252801199603      -0.585947102723347     
  0.501937049534474      -2.959438850598995E-002  0.536616281263648     
 -0.603850115518194      -0.551817043456380      -0.588821621851495     
 -0.214628242352928       0.539976160094847       0.565952331168909     
  8.674148338935564E-002  -1.11363909399485       0.726731329349264     
  0.816562188802010       0.783248511142319       0.356886732023047     
  0.374910740010330       0.727273704940724      -0.844704794467408     
  0.202654961325428       -1.40564948957825       2.864161196376500E-002
  0.652070872477937       -1.15984182353886      -0.302588096065969     
  -1.44609219859672      -0.192140399639056       0.430131275312274     
 -0.501226755226352       -1.45485474467144       1.666035702048000E-002
  0.788854213213610       0.810813560210707      -0.387214305750435     
  0.544184648804343        1.64925862388338      -0.349929760076089     
  -2.38898981448796       3.845345589328208E-002  0.993953855954645     
  7.261852515405617E-002  0.644064537341346       0.304647599378698     
 -0.441208037112973        1.37663134382909       0.514992543186664     
  0.364135088173846       0.164015616261805      -0.593960616845511     
  0.317257593310180       0.291361183140406       0.674846222215578     
  4.851489304884892E-002   1.03574013144549      -0.677760611160872     
  5.162518418457428E-002  0.338502632198987       0.503847460420240     
 -0.268863705675992      -0.102470154276827      -0.425648325933275     
 -0.177089302275035       0.863338017406855        1.42993278299161     
   1.36595350565130      -0.730872112493811       0.924843698723986     
  0.421413389837674      -0.255139611099958        1.13625442168574     
  0.302478989862570       0.842051125954525      -0.464374969427606     
 -0.992787688330094       -1.04412137243538      -0.498069861915910     
 -0.247481714341447      -6.997064393049861E-002  0.479890125835856     
 -0.656315172838884       0.377744840530169       0.506390649775198     
   1.19312275261114        1.12297781943727      -8.269164466493308E-002
  -1.04530523535149       0.200101591781825      -0.224515352411536     
  0.141457088562723      -0.662632234607849       0.140123342141118     
 -0.648180794790639       0.325553967301622      -1.855734734959875E-002
  -1.41784147786401      -0.266557522919875       -1.14338172041406     
 -9.130421176081274E-002  -1.13772198939821       0.239835803554883     
   1.34742159466187       0.971217973923479       -1.70201769088090     
  0.926537353586176      -0.789386084941063       2.682426019628520E-002
  0.849259240684262      -0.583828198213226      -0.498279138319730     
 -0.374604373198945        1.19459441298485      -0.369094645045199     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.9583094408738       -20.9320381813820       -59.2376289278670     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.40678093319810      -0.329611919356221       -14.9947545050930     
**************************************************
     Configuration num.    529
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.248693298666587E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93541117778822       0.293457217238700       0.418699725216960     
  3.792066135247264E-002   7.98983552473902       0.513857777128795     
 -1.675961242865831E-002 -1.721696277460020E-002   8.24896234729502     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36170466526685        2.11496659756103        5.35432177123924     
   3.51156160209612        1.64508557344524        4.85757101479375     
   7.30328315774066        6.13351161489726        5.96040235453562     
   7.34570574964210        2.11512420411828        1.18576352322881     
   3.40364921795495        5.69507877826217        4.74276088355032     
   3.17658772212977        1.44615051171481       0.914978198866035     
   7.38445889404865        6.18207641053796        1.32790130929543     
   3.07929034533355        5.44248912942540       0.821043741626680     
   1.47628699808045        3.60721947836503        7.04173485489279     
   5.13782467235379        3.73890284617051        7.10491630369833     
   1.59378185538128        7.72292809897453        7.19429889429031     
   5.34795688973468        8.03222036439591        7.72627264495894     
   1.49191902167007        3.65367334270745        3.00420180432314     
   5.55556681970394        3.88674364886246        3.07122061196404     
   1.25254310613241        7.72105945056986        3.28102191585475     
   5.44287922611023        7.95522075201890        3.53401381155769     
   1.20734777997509        4.17495730538478        5.05064373312649     
   1.59666491487501        1.68784857222601        6.53604863650944     
   7.30275474921292        3.80168324731739        7.72102048327618     
   5.80764141724414        4.15257420773993        5.42283115189877     
   5.29880422653256        1.79230241706252        6.45420320059178     
   3.45117256096208        4.48766979823542        6.73231055151214     
   1.48467968198229        7.41567524713297        5.24688476467262     
   1.40806680213971        5.69321445809710        7.53889562619044     
   7.25126969546640       0.301648976556739        7.07248209203406     
   5.13855904265608        7.57259458752218        5.45102527054872     
   5.82454801715190        6.27139437293391        8.04539846215932     
   3.48397836606967        7.81536690483916        7.89433792924444     
   1.73030526988915        3.21208140856378       0.588143384374141     
  0.936647853969329        1.77228296239792        3.14838831454189     
   7.54629895478839        4.13238417099239        2.79887470491843     
   4.68032401614510        3.45991131708979       0.620368752699945     
   5.84161134942442        2.07680698313713        3.44982344459561     
   3.58643205317517        3.53343568159921        3.38710733732938     
   1.10571216611342        7.99966044692131        1.38715834615255     
   1.83455437449610        5.74352177644377        2.73661044219489     
   7.43590629372957        7.41248861392983        3.91912670663536     
   5.14211237256172       0.471846291510618       0.973102943494461     
   5.22760220089823        5.83573282995634        2.90181582874156     
   3.53306972999678        8.03729388589972        3.56420069108263     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.299166194483     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.287340842850271       0.551056568802931       0.598145620430463     
  9.110900522861422E-003 -0.208043841835047       0.128461727772624     
  0.111430508898684      -0.553274732755841      -0.513759868117714     
 -0.202999907339084       0.552805150810961      -0.108341979621362     
  0.118200350923592       0.247881421427243      -0.335574577631583     
  1.187562005314895E-002  0.466633647402139       0.251627607584145     
  3.661729991156095E-002 -0.321284319823422        1.80930088294604     
   2.85419868119262       4.090572292051647E-002  0.169588598551387     
 -0.736441047409050       0.891113102760035       -1.78335269073793     
  0.920543081555563       1.086482277969414E-002  0.554178829389084     
 -0.708512477362802       2.545990391553471E-002  0.446617557092459     
   1.09691248273435      -2.592757187183080E-002 -0.234241194181555     
 -0.826648811451385       0.805184001904854       0.310136350122361     
 -0.315018346201490        1.44425005213606       0.661515035736218     
  0.576231603561241      -0.380339939819144       0.730323088919626     
  0.121805802901044       -1.19418760468258       0.186309176511842     
 -0.193956503042473      -0.590265703139089       0.911772887306850     
  0.350423917297163       0.333951430397766      -0.123437985303712     
  0.281743922627750      -0.314285808641028      -1.535427609103613E-002
  0.233133931920666       0.885214482924700      -0.772355572043074     
  -1.46448848672453       0.597755247224494       0.772018809813218     
 -3.136051501333099E-002  -1.10723005409094       0.341870532140166     
  0.236966738128715      -3.780269955895456E-002 -0.243638797796330     
  -1.79487629115499       0.897200941200239      -1.554156170197444E-003
  0.856836380070278      -0.317202705814421       0.196571720183918     
  0.297343210782829      -0.282957319723892      -0.216464442788707     
 -0.977094282144676      -0.942329187500744      -0.774252866699321     
  -1.19448948898309      -0.587460280323492      -0.601817223867075     
 -0.392612860659732       0.815074456193673       0.326007413354275     
   1.57150705027008      -0.320991939748681      -0.701199102504363     
 -0.902088227805909       0.344455103739644      -0.719315628738836     
  0.192670062284388      -0.106438094765101       0.620448495099430     
 -4.808416473337180E-002  -1.18343709641746      -0.668352521645304     
 -0.906136887195989      -2.684509553725470E-002 -0.254385475102659     
 -0.212410145718292       0.201886821776638      -0.276414793391460     
 -5.192796049731737E-002 -0.940386047727896       0.150716369426842     
  -1.91346564133464       0.581484095715512      -0.897225728026381     
   3.19473329110789      -0.344869479738544       0.805319751731890     
 -8.589009182556769E-002 -0.713982415740451      -0.125432415059370     
 -0.423381830374248       0.827707947895859      -0.563864145813782     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.9093928295064       -31.0765672117360       -36.2551663290188     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -30.1816984067310       -13.6071747675802       -21.5973464189359     
**************************************************
     Configuration num.    530
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.248693298666587E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93688990121380       0.291292808063493       0.419911201763265     
  3.786147392045317E-002   7.97962923375341       0.518517707768048     
 -1.674038229644360E-002 -1.719720787442287E-002   8.23949741263660     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35321850529267        2.07988388218765        5.33358334378330     
   3.51269467884281        1.62889571261907        4.85821501612742     
   7.31704063331427        6.11967389086371        5.93838129520605     
   7.34249198495168        2.10388023824238        1.16711305711393     
   3.39346259629563        5.67121329056425        4.70991508404085     
   3.16283456388097        1.45747098551295       0.903451623762614     
   7.39915355092940        6.15223886140339        1.32328178143358     
   3.10189065054485        5.41850044584204       0.826960988759440     
   1.49072440913377        3.59705291202627        7.02425781293082     
   5.14384644810943        3.72806511880408        7.08615973665164     
   1.56800531751202        7.72678104755690        7.19051271041179     
   5.33868774217582        8.02568025000485        7.70870892807076     
   1.49533565010235        3.69959464087211        3.00320442768000     
   5.54912823185855        3.85997589423210        3.09708567842829     
   1.28615125610074        7.67632241120668        3.31074901981870     
   5.41093007862508        7.95213052073204        3.50925938363004     
   1.17154421749568        4.18586100951734        5.01543057120131     
   1.56256219029467        1.73000612784611        6.46099375984385     
   7.33476638524441        3.80862541150968        7.71233239547665     
   5.82903432854336        4.14199547109354        5.40499450190950     
   5.27757061138939        1.76732917286387        6.47128256974865     
   3.46449008136744        4.39830434147358        6.71531637340536     
   1.42376712837678        7.41198411323666        5.24667188238151     
   1.40343762762420        5.66792715539992        7.49703334921638     
   7.27228334682385       0.283858150934166        7.05665949650012     
   5.11894840573832        7.54933935029895        5.44985249580232     
   5.80302624140454        6.30906617852449        8.07551943100245     
   3.53976128956244        7.80925675696570        7.86304384037933     
   1.77410401124134        3.25028409013968       0.605319797090967     
   1.00430193591125        1.77665930850647        3.13440697474588     
   7.58124522337104        4.15468975539507        2.78877145947737     
   4.66699576627734        3.44210268896820       0.618448091646726     
   5.83302985070909        2.02436470982325        3.48886083070909     
   3.47936542004292        3.56793206293018        3.36589862636060     
   1.07495828971541       5.096607887746260E-002  0.823238727887596     
   1.83524272575612        5.74680896443449        2.68610621377511     
   7.45023024896740        7.40817142982511        3.89726238768307     
   5.15553584936201       0.471811411207209       0.977083376839148     
   5.22689936178551        5.75064763979662        2.88765921306426     
   3.50413836800120        7.99383069271202        3.56911236507004     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.467886212158     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.629610948304945       0.542730852633609       0.500967379626736     
 -0.178904403422608      -0.135298762758856       5.542991949974128E-002
 -3.244915582501048E-002 -0.492421379634570      -0.354309200473669     
 -6.689846978880384E-002  0.468694787892993      -3.527682105634612E-002
  0.196404933536132       0.262473714806329       0.181029090978119     
  9.707279164507826E-002  0.214419856242714       0.306112684657912     
  0.103336748416605      -0.156797931378346        1.63950743776806     
   2.79400583944495       0.116776651452899      -0.316392431130525     
 -0.867824855354393        1.19597019659155       -1.64053338748846     
   1.15996915191144      -0.150352289821208       0.823751393480903     
 -0.672519845234919      -0.112746625784919       0.621405403342258     
   1.66240160063296      -0.135086792164739      -5.016666515482281E-002
  -1.04898875263950       0.138864831653546       0.174383264707999     
 -0.165234170290662        1.32603479608170       0.540835703474598     
  0.175282085640752       0.170439621698104      -2.852881818440159E-002
  0.488234733976804       -1.19331869764451       0.246454548781846     
 -2.714897494243172E-002 -0.409135707227861       0.969802702798180     
  0.583388126557086       7.208993416028084E-002  0.176107906911132     
  4.506655782800865E-002 -0.353297158992122       6.574286395769613E-002
  3.869721397811594E-002  0.728162636255614      -0.843510727217749     
  -1.17271757685116        1.08734648262634       0.443201410447640     
 -0.485041701114530      -0.657249279610540      -8.330591964207196E-002
  0.560164621823057      -0.137584682985856      -0.231268974266264     
  -1.40212867177055       0.812230546562654       0.138883942873280     
  0.704846013085336      -0.143400626617593       0.166779907356857     
  0.352316760077992      -0.293433586314757      -0.268243903369265     
 -0.821720624551341       -1.62996902871115      -0.765297413780355     
  -2.30243502670243      -0.476112423902943      -0.559013354281486     
 -0.576879614291944       0.666820279659496      -4.129899668484434E-002
   1.22519771344885      -4.492355831452212E-004 -0.486211321529330     
  -1.10168425130538       2.593890070106887E-003 -0.566393170980659     
  0.452750566608750      -5.047873388472175E-002  0.589112146571092     
 -0.322071653320940      -0.657757140348723      -0.921008539323759     
 -0.108648751640192      -0.362780623857245      -0.135105984194534     
 -0.114556877473055      -6.172331132047830E-003 -5.044637377517249E-003
 -0.144751815048416      -0.933933977070577       0.444599070038139     
  -1.70896573853389       0.513238986449958      -0.890153131919934     
   2.92920291863391      -0.220456330924539       0.899873863954609     
 -0.218884857921944      -0.323372938809387      -4.522317766013037E-002
 -0.677338448604388       0.766549211412708      -0.681947288200535     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.3723077586403       -21.3502518107258       -38.9968377126749     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -30.4541504661091       -14.1815688505146       -20.9504876350977     
**************************************************
     Configuration num.    531
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.248693298666587E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94021606885555       0.287628563545098       0.420493862826050     
  3.780847047361940E-002   7.97020603998216       0.522007492581788     
 -1.671976881511384E-002 -1.717603187514141E-002   8.22935160335365     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34917263113508        2.04583275125056        5.31182070573704     
   3.51480073325966        1.61116871531748        4.85929254983145     
   7.33190703234564        6.10346151972477        5.91411812333769     
   7.33948514024629        2.09370515581514        1.14718024204226     
   3.38293296753511        5.64780218662949        4.67491547455593     
   3.15092084656879        1.46803011256770       0.891439775441221     
   7.41598730690942        6.12229903639942        1.32048929215612     
   3.12958907625182        5.39674164364427       0.831797488803532     
   1.50049340757501        3.59085111160420        6.99800388872406     
   5.15769434372067        3.71739403277443        7.06797180397783     
   1.54189256561731        7.72886590170183        7.18788463917888     
   5.33691519214490        8.01998036111361        7.68657774323740     
   1.49549356145394        3.74673427376511        3.00259876068045     
   5.54339232598669        3.83780774169386        3.12703253416938     
   1.32217891425911        7.63233242036020        3.33965690265571     
   5.38325300351160        7.94604491974057        3.48346512203591     
   1.13504431890432        4.18858323127478        4.99174980061481     
   1.53818072818143        1.77303492517933        6.38571914574968     
   7.36943867965551        3.80260556648308        7.70226919172070     
   5.84531239327942        4.14112336925709        5.37701037990658     
   5.24039585214409        1.75711553168635        6.49146143892436     
   3.47652145323787        4.29979518957672        6.69036177209660     
   1.37085663327863        7.40735396158379        5.23950730786578     
   1.37843026435783        5.65567608823139        7.45815734056142     
   7.30597173156187       0.262772096222634        7.04364044456486     
   5.10676468989541        7.52210268868456        5.44717588252112     
   5.76906538225245        6.31650438183168        8.09387090908239     
   3.57065761086079        7.79899349538179        7.82888329280217     
   1.81167113769723        3.30150777358386       0.625803036974907     
   1.09418525230117        1.77105674775555        3.11049768667362     
   7.60116826928166        4.17972820530050        2.76982684651421     
   4.65936329691026        3.42050013319157       0.619193164780463     
   5.81887817418923        1.96227629881156        3.51864504581309     
   3.37918581053338        3.60296360678402        3.34115652018232     
   1.07956740089241       9.162583646104315E-002  0.774630307900574     
   1.83657639164901        5.74204520835345        2.63762881178722     
   7.44334793745315        7.41485464143203        3.86753528183100     
   5.21043500624097       0.472362017769627       0.995161891991438     
   5.22795259253561        5.66045652838063        2.87297401861223     
   3.45721130548260        7.96300022595220        3.56016576271896     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.621856855818     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.913449493107185       0.504274652482321       0.327206120434216     
 -0.417763337194902      -6.277830388377011E-002 -9.905213275611822E-002
 -0.233310029774902      -0.379491832444916      -0.244337543699349     
  2.170541148250296E-002  0.327170316975113       0.106387408134329     
  0.331533097251270       0.307052485292530       0.677411195990736     
  0.284045249209821       4.658029709560987E-002  0.372985989265066     
  2.301260876099876E-002  4.386856160311917E-002   1.39175408487339     
   2.72489927626671       0.141561202274983      -0.789354786157381     
 -0.960807348275757        1.49584250971373       -1.32696913109939     
   1.36883195291525      -0.183490536029532        1.07600553023064     
 -0.658151867196225      -0.178813008142115       0.741593874851747     
   2.03487542137393      -0.567875888308925       0.136550034237690     
  -1.46340336912455      -0.563407530844948      -8.462101268434960E-002
  9.296302956465669E-002  0.875574489122887       0.419291069304776     
 -0.398021690668224       0.676960467540959      -0.657764215642815     
  0.788974314213162       -1.11111203280159       0.318124541964013     
  0.117078111501828      -0.245398938073504       0.906897353454592     
  0.729497183193082      -0.274844116844473       0.415739661889233     
 -0.161419939886763      -0.361464710415617       3.769279303516605E-002
 -0.113244251652007       0.488315674583106      -0.814998578632937     
 -0.680555918585775        1.40849168081517       0.146850421601225     
  -1.01333854646207      -0.252505132062572      -0.432387485519336     
  0.805023536331889      -0.210156124332100      -2.847357303186369E-002
 -0.902498190859956       0.648007288050207       0.221436265685030     
  0.364117674117575       3.143094884438167E-002  7.929101265483540E-002
  0.310491798754039      -0.259420115491274      -0.305681431110103     
 -0.568157799699120       -1.91414933478170      -0.705904763113440     
  -2.95384070267755      -0.356967677318815      -0.390796121487079     
 -0.666645348026043       0.402033307171207      -0.393533268403302     
  0.688119785229012       0.316079670489210      -0.221293271300144     
  -1.17048905266254      -0.364385088942173      -0.353924718445687     
  0.699481655921613       2.378222819004028E-002  0.501948433264236     
 -0.503951464694770      -4.777352172195624E-002  -1.04833036335335     
  0.812020759204264      -0.638355312635455       6.809684919549697E-002
  1.756227212275939E-002 -0.178573670623014       1.519765076293764E-002
 -0.311280260484409      -0.746492749929588       0.714631086715596     
  -1.14436229479246       0.414969175909808      -0.815693395630126     
   2.27198094996462      -3.613202139237048E-002  0.802682475268812     
 -0.432138217432601       0.278619489002445      -1.953940739792695E-002
 -0.640922972391913       0.557638258257132      -0.741015255165963     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.1566365603466       -13.2823551476015       -40.8349178631153     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -29.3475082904748       -14.3160300900620       -20.5840749541734     
**************************************************
     Configuration num.    532
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.360022936130094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94448558601558       0.283171327358338       0.418411352021505     
  3.776806938460140E-002   7.96249033245108       0.523381847903001     
 -1.669665455316039E-002 -1.715228685183755E-002   8.21797492758541     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34980577454696        2.01331069075432        5.28661503094503     
   3.51788358519819        1.59248122781914        4.85811630785530     
   7.34775508361852        6.08583776563511        5.88482234528644     
   7.33846526674260        2.08493093163547        1.12467773249551     
   3.37243946209413        5.62829015635018        4.63929959966477     
   3.14095980712205        1.47819181952150       0.878084978583228     
   7.43428724311041        6.09440470240079        1.31572675931909     
   3.16033959445349        5.37403405131041       0.834981490068312     
   1.50598445994228        3.59150481321894        6.96073188675020     
   5.17722857434882        3.70701135947608        7.05325173265163     
   1.51487864426258        7.73398163593273        7.18322058105355     
   5.34281656676149        8.01730246621832        7.65737274804863     
   1.48870981497188        3.79213275266873        3.00058082864371     
   5.53832399359773        3.81691049785992        3.15695105140366     
   1.35853372470745        7.59199972246384        3.36495289244451     
   5.36193777096045        7.93905254703475        3.45366673675626     
   1.09862447516832        4.18918946939043        4.96997610540628     
   1.52421729723196        1.81423334449638        6.31251325345277     
   7.40001385669825        3.79202156760391        7.68853170395585     
   5.85538906153785        4.14774244197047        5.33560643474037     
   5.19487511790549        1.76092892089942        6.50694768281433     
   3.47631494241148        4.19699588034031        6.65100230029579     
   1.32785084229254        7.40109394306281        5.23059403384880     
   1.33857519749915        5.65247546741889        7.42197347457214     
   7.38276088201870        8.20454807520592        7.55512244080074     
   5.10173456527456        7.48795465503662        5.43425969852887     
   5.72721389449796        6.29306439070424        8.09520551714683     
   3.55965979226462        7.78466972766334        7.78487534350872     
   1.84579079790917        3.36001434446426       0.649258394246300     
   1.19734306514147        1.76569114230666        3.08187237359836     
   7.60404104702915        4.19736219747870        2.73766135198675     
   4.65930160498851        3.39860098303448       0.625139082315017     
   5.79801636746531        1.89842112509396        3.53053143593106     
   3.29244291516934        3.63289306609713        3.31104680573588     
   1.08454077277775       0.133969104715529       0.726847345057055     
   1.83209544469223        5.72976814603545        2.59784576322267     
   7.42033879433825        7.43173770634904        3.82207613222164     
   5.30108966353454       0.470379697178968        1.02184137508790     
   5.22216196372223        5.57660207201616        2.85516166235337     
   3.39062114813220        7.94291219406933        3.53496137228864     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.691469817255     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.07819070939456       0.474463926618499       0.135493877199133     
 -0.675976605171149       1.372606948922697E-002 -0.257655823366303     
 -0.517398034591021      -0.240440939815208      -0.155661858870839     
  5.622934353928158E-002  0.171525299889313       0.296496034716472     
  0.535375716197147       0.332150572403721        1.12154060035451     
  0.436103856100165      -2.179025308328623E-002  0.426632164698276     
 -0.191106080535553       0.274752724125040        1.10190859049695     
   2.65535597234298       0.227422523786150       -1.17462287140319     
  -1.00699836070534        1.74181195494865      -0.901124167874744     
   1.38059463930763       1.323034104203838E-002   1.13776149218253     
 -0.539064582701006      -0.239447027958163       0.893007746477229     
   1.78366816620560       -1.36913424854825       0.358843490519257     
  -2.06788967534169       -1.23100898658919      -0.429312694827386     
  0.366435587767932       0.283949139237707       0.319611545145621     
  -1.04128343818924        1.13060073345511       -1.27387023354807     
  0.933346042190816       -1.10566492220585       0.516602433864654     
  0.246561602494717      -0.138844702720144       0.782389742602689     
  0.738463974092079      -0.632116744900447       0.575215574217557     
 -0.311857811940809      -0.362880025555863      -8.143250325064115E-002
 -0.243235309280247       0.180309407206232      -0.622820731202452     
 -0.123418799421242        1.44128029998426      -5.044438060556353E-002
  -1.28679640327150      -1.108712238980233E-002 -0.612205851996646     
  0.947909725001250      -0.224895713817198       0.221724861427284     
 -0.420819093304602       0.478530975121940       0.242389189981651     
 -7.270204252172047E-002  0.196899887439781      -4.703583179010048E-002
  0.202219183394083      -0.169437161459076      -0.563083424814239     
 -0.311945671689213       -1.67932159746056      -0.695817293217209     
  -2.72797524088409      -0.162183945899264      -0.218630847238179     
 -0.736189280324770       5.543819703261617E-002 -0.711152311908072     
  6.346244800586534E-002  0.523412478117548       2.507750553389785E-002
  -1.13414611271626      -0.711073212735949      -9.232377808101001E-002
  0.906566245681421       9.199995840752954E-002  0.339293228085923     
 -0.564457848849063       0.537959868904523      -0.984123953433530     
   1.86492390792508      -0.818557563194436       0.330415804097999     
  0.143444544183546      -0.318356573756247      -7.366326087367012E-002
 -0.493991274105664      -0.371778483535265       0.897790282706489     
 -0.490922162194129       0.282352319487546      -0.643741908325786     
   1.40273654675936       0.122319048644928       0.696472137251014     
 -0.655362922808137       0.999511928335689      -5.513491861760047E-002
 -0.116125962726964       0.265133360011821      -0.749133659527620     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.1691166740062       -7.13051109771144       -40.7314411624595     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -27.3845516405771       -13.2487043101774       -20.1402500515142     
**************************************************
     Configuration num.    533
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.360022936130094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01465645524122      -0.137663616528263       0.168110049973205     
  3.931933117534477E-002   8.10586588264707       0.101850852617779     
 -1.630466669907182E-002 -1.674960210239685E-002   8.02504128468107     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.573103836914200E-002  0.621249579606360        7.54455552523094     
   4.20317825705931       0.672658701175306       0.103349890575081     
  6.592629011848425E-002   4.36180851925972        7.75554311615896     
  6.866399423110429E-002  0.229850418122690        3.60684378852333     
   4.06219689943672        4.53001427055022        7.98420048448854     
   3.75937009308710       0.813722365118708        4.00273392814788     
  0.195381756392275        4.51247092338481        3.37817685856054     
   4.08410407308233        4.87311305971705        3.86421822339024     
   1.97150194583223        2.42513545582156        1.74434103888481     
   6.21601482453690        2.48408719769864        1.99765932170712     
   2.10997659008463        6.67483366879556        1.87591344322638     
   6.18540205545321        6.53112989318501        1.89351083444434     
   1.74773929649311        2.66674122103428        5.82532002212060     
   6.04166232393941        2.34284197538729        5.87241605760695     
   2.03555476675416        6.47777876353987        5.87675500266226     
   6.02316600198898        6.60505448826112        5.91719848643617     
   1.78744657027729        2.13865917428690        7.69753754029056     
   2.21263163124233       0.505338121815104        1.81111830377842     
  5.383764721367202E-002   2.31159705593288        1.79020202836878     
   6.42503018748411        2.10454794842347        7.75427343282981     
   5.71779952785417       0.785417087406336        2.26582374821467     
   4.22003419396506        2.92655844245811        1.73067762853707     
   2.47613497968690        6.92406254854899        7.76211889235135     
   1.63466721992479        4.61833803358639        1.52328635517196     
  0.180796813462292        6.84621162360257        1.62588898610168     
   5.82995819738268        6.88626147011068        7.83413841577659     
   6.54692511945715        4.30967852134941        1.81494558133350     
   4.16595809630553        6.05676337874820        1.82780675983123     
   2.33983097197584        3.00459489528743        3.98247435813456     
   1.54593341601545       0.629792184314971        5.24752804453045     
   7.93792022138802        2.92982630571032        5.60058543744201     
   5.55378856644934        2.84719419461868        3.98247615417732     
   6.50976118694039       0.661611899311020        5.55805019787813     
   4.20042567539507        1.79461971000289        6.01931141225105     
   2.02506650850237        6.54857903096298        3.99801634036288     
   2.26796514007738        4.48540198802532        6.21416980902350     
   7.96541339127568        6.30413404795896        6.27890962958704     
   6.37863481172748        6.16939208906207        3.72522452946735     
   5.50921948353399        4.08577438113262        6.38673760024577     
   4.10135831964477        6.71812781579406        5.38184952165640     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.223232777462     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.165115190203427       -2.27540297084774      -0.274493470009143     
 -0.443272126290048      -0.570244595252860      -0.381721428636006     
 -0.661675417721920       0.812288755430762      -0.792088656401158     
 -0.943533753770138       0.385359120400970      -0.102568883692717     
 -0.647616352611324       0.605060494620093       0.156774241984243     
  0.952110668479054       0.418695882342979      -4.284694194500478E-002
 -0.516468392688659      -5.554744979525727E-004   1.28466398154061     
  0.538450340169388       -1.71033175616648       0.352974563179670     
  0.572199520089508        1.34557721937233      -0.105530025716730     
  -2.30242876597158       0.747062246060284       0.616476386815917     
  0.533596690228199      -0.605488361766521       -1.62391595822722     
 -0.429711132021757      -0.281440413921998       -1.13388335006882     
   1.87626301895599      -0.743774138207111       -1.43409715788619     
 -0.787673984837536        2.29524019782009      -0.810906818664550     
  0.466247395397122        1.01149936124024        1.30830722888984     
  0.365659014177212      -6.645967228687309E-002  5.937743215446031E-002
  0.372229545705306       0.917317019475455       0.631026937031568     
  0.753217423328286       0.954539913166534        1.02543081689082     
   1.23674733186713      -0.469666266090301       0.736062235309688     
 -0.118575095067139      -0.100842846086153       0.803462257639624     
 -0.171031864870203       -2.60169324759474      -0.346192910533166     
  -1.45067268091086      -0.724619742316162       -1.14056616771508     
 -0.378115236016553      -0.171572536526125      -0.384370007697099     
  0.715863617794838      -0.981976802972369       8.382266956822128E-002
  -1.30165172038926       0.602363701826038      -0.123395229372369     
 -2.473215985450969E-002  9.436545246785241E-002  0.973395554098419     
  0.418486848302255       0.917368600976833       -1.08573550786210     
  0.213307414136109        1.02931114822306       0.787025667972076     
 -0.504905783840277      -0.408668422024355       -1.09424442016284     
  0.544586433720482       0.769510210263190        1.22431803034092     
 -0.804104153773139       0.290086742284785       0.238594033903413     
  0.894261986710906      -0.200460228177737       0.308289861003355     
  0.726724400504973       -2.37392699875609      -0.679564574064295     
 -0.117047814041919      -4.081575237039382E-002   1.07248188005582     
  -1.06170945901878      -0.972984632663695       -1.94462395112388     
 -0.298651179734196       0.320370636584990       0.334144274014853     
  0.390761618779237      -0.201274209751018      -0.183158879783997     
  0.137941331105099       0.430477869851063        1.54814206210179     
  0.726109155547823        1.28185670047605      -0.489478604829462     
  0.683096198781568       0.278663316883976       0.608352514480127     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -49.1664272947218       -27.5227626913047       -52.2922807163910     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.39034630919354        7.10607613029352       -16.8157326623276     
**************************************************
     Configuration num.    534
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.360022936130094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01463777744217      -0.127973324980343       0.160639090733277     
  3.930743362872974E-002   8.10983968209892       0.117321333545980     
 -1.633378118159945E-002 -1.677951108530988E-002   8.03937122644252     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.699103381182673E-002  0.634518411340584        7.57992483775785     
   4.20789200793663       0.695282351003924       0.105864674620057     
  5.237307148870800E-002   4.38352979464097        7.78954442029105     
  6.726151628113401E-002  0.224053637927064        3.61820556817052     
   4.06126045063270        4.50879359191094        8.00122977703108     
   3.76667543442701       0.836727610225783        3.99775085608277     
  0.199122880882912        4.50471040858164        3.40517415164613     
   4.07275626545499        4.87664290748888        3.86843117467701     
   1.93696938064464        2.42764732765016        1.72820935549154     
   6.18708180814221        2.50772329433715        1.99750466752164     
   2.11303791317936        6.68678736940327        1.89081806578871     
   6.19021687463819        6.52900190561067        1.92275252243554     
   1.73391031291640        2.66307392018378        5.83496601539027     
   6.03935231518146        2.35698453454946        5.86458524404761     
   2.00388684664208        6.49425469171468        5.91250843198638     
   6.00309312083285        6.62164218769971        5.90022028146570     
   1.81226760725677        2.18152842699008        7.70778694006370     
   2.21277528124712       0.448223799373446        1.86502160531022     
  9.059189731964186E-003   2.30917702639678        1.82501216811691     
   6.37291095078667        2.13922880797953        7.74051725844171     
   5.75765505859202       0.857186670600359        2.25882169465034     
   4.21081355926988        2.88934511153088        1.71437727100172     
   2.46514619981884        6.96232454557050        7.74171374926287     
   1.65910204094153        4.60045483798528        1.51609769109476     
  0.125827755000502        6.89129537612912        1.65054181400918     
   5.84033861562489        6.89297444630556        7.83403724432929     
   6.49563377740619        4.27115861211559        1.77771395621301     
   4.16528709540319        6.11781726984582        1.82593302830470     
   2.37429371169778        3.06581347793202        3.96144456589925     
   1.56147683296702       0.652301082535363        5.29075700133045     
   7.94995447011125        2.96985626813559        5.59332431347329     
   5.57354406100719        2.89068659674586        3.99113807206330     
   6.45321011775391       0.631678985004518        5.55820224268067     
   4.16745214196897        1.79643484336418        6.01410609090314     
   1.96817543783903        6.52968350277970        4.01080634882321     
   2.24980046182084        4.48467318834304        6.25768953059588     
   7.94230524239464        6.31803378962533        6.24741739429722     
   6.41595735836121        6.14977788627894        3.75189854113207     
   5.51598968358056        4.06060950692752        6.44777943815149     
   4.14342762589424        6.69078993678532        5.35491009114631     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.045257701386     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.361955335218081       -2.08083015705048      -0.320651511001811     
 -0.361293557514726      -0.655825470913369      -0.420786009678597     
 -0.678941842715043       0.732283798718633      -0.948080290759815     
 -0.886261781440976       0.388443444395018       5.093864573231030E-002
 -0.726624964260677       0.775624693002529       0.386983826244520     
  0.923645837218133       0.426470169549420      -5.676661108164127E-002
 -0.505929222361518      -2.287015944405657E-002   1.07312222809779     
  0.475381425188949       -1.60936475992940       0.157843757445038     
  0.775093553568909        1.21292423438944       7.986565378455428E-002
  -2.05409304812647        1.09411096472517       0.512603768217998     
  0.290058200995387       -1.04950572037601       -1.54593908443894     
 -0.661875979248274      -0.299441095845166       -1.33677713728201     
   2.22578244235137      -0.411930263953328       -1.43635494702173     
 -0.913396198325195        1.80498190965284      -0.691478367978727     
  0.526550773418400       0.811314330145993       0.797125016392918     
  0.741967744981155      -3.015905680557701E-002  0.332551079257072     
  4.099434787514887E-003  0.411386493886299       0.959741153358096     
  0.619697254765953        1.92242373274790       0.780569516809333     
   1.78867021202639      -0.497099367697665       0.492175889310105     
  0.413522641583637      -0.659505644908043        1.01488563317075     
 -0.685985794974306       -4.22228802308106       1.905103862869726E-002
  -1.49334255971526      -0.645474200248945       -1.07980115568694     
 -0.476087743694567      -0.123625207867577      -0.145770089574363     
  0.396536690864946      -0.717935663972544       0.149841674377281     
 -0.895054488918357       0.353494357500301      -0.318990448336228     
 -8.184062442220309E-002  0.137233787144857       0.988638101943919     
  0.789596882906923        2.32473363830007      -0.972963581946121     
  0.440661878316238       0.740232304124879       0.839669298251786     
 -0.813171813630801      -0.768679591680293      -0.777122736989473     
  0.300049821005528       0.736565944108004       0.881771838447235     
  -1.09276507043899       1.831783828222328E-002  0.277066825065089     
  0.797928365941667      -0.245563005767612       0.256533431066754     
  0.869133953399758       -1.68813012774452      -0.722196201013707     
  0.128780712478052       0.108565957270254        1.01431239382959     
 -0.853280089894646      -0.909466612892196       -1.52752740454244     
 -0.305699602863261       0.366357638041606       0.220340945582404     
  0.440853135668517      -0.150885490940783       1.736435401641174E-002
 -4.796685892546782E-002  0.484769641150499        1.29270931444780     
  0.727569700724201        1.46838293984931      -0.884697254690047     
  0.235556135129379       0.483297414084496       0.595355594358864     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -53.7207886751132       -22.3645913239981       -56.0281908755788     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.11846466768829        1.84235399497575       -16.2662317252566     
**************************************************
     Configuration num.    535
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.360022936130094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01436133759998      -0.116850684932844       0.151462812174856     
  3.929301829792102E-002   8.11432770026616       0.135277624161132     
 -1.635832598310664E-002 -1.680472568593443E-002   8.05145200363077     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.725613917071097E-002  0.642770222729361        7.61219882113172     
   4.21065714843764       0.716410181826727       0.107771499931099     
  3.772886505226729E-002   4.40698010922179        7.82048035158357     
  6.466945199364138E-002  0.219090184053863        3.62846651567012     
   4.05976517719560        4.49025731505154        8.01742772071974     
   3.77691417830034       0.859345555966640        3.99144420862034     
  0.202477098933232        4.49810764179964        3.43429814568447     
   4.06088875798184        4.87923403015945        3.87251086352014     
   1.90865783309749        2.43735431623824        1.71291162951599     
   6.14962594456310        2.53674678287811        1.99728547871720     
   2.11738066211647        6.69215737827507        1.89873687212103     
   6.19477726547791        6.52962388885556        1.94245971950738     
   1.73064813781032        2.65660634704941        5.83703283890363     
   6.03262733266746        2.38192921500975        5.85388579247839     
   1.97561180346679        6.51635084013894        5.95296612346537     
   5.98749167303344        6.64044490535352        5.88306972100462     
   1.83684312603636        2.23259565330127        7.71437276691373     
   2.22351157218405       0.410717834740121        1.92931901088070     
   7.98242646726944        2.18323818223052        2.02589928405497     
   6.33239294395536        2.16371311997060        7.73554282192169     
   5.78715331641700       0.868393332729855        2.24663003605509     
   4.18965303163633        2.84110747986983        1.68102992153195     
   2.44689968426912        7.00419230722002        7.71878743720866     
   1.68677191717141        4.58365164242898        1.51105397685896     
  5.974321039427183E-002   6.94236923280307        1.67623914681615     
   5.84796361619276        6.90178813821024        7.84739718550459     
   6.45995831559954        4.26868448846027        1.72607028962236     
   4.16616518464457        6.19349327006818        1.83548987679647     
   2.39561720543116        3.11698037212874        3.93772148837794     
   1.58169820646478       0.688888674611471        5.34344240060267     
   7.95042849329578        3.00519318510206        5.58557456565145     
   5.61086482943741        2.92940234932186        4.00927512573908     
   6.40837999165345       0.576185144562277        5.53860738754019     
   4.13733213097352        1.79942524728642        6.02136551505212     
   1.89733452835290        6.50007846741546        4.00015815400553     
   2.22438805513343        4.48788552924020        6.30521657547523     
   7.92309895283230        6.33429970876044        6.21737908980016     
   6.44971508837448        6.14213552547212        3.80262745217148     
   5.52680067571257        4.05601239590158        6.49601431457652     
   4.18755430203600        6.67428549095127        5.33687618888880     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.177274215275     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.520381606136069       -1.86148524222601      -0.397690287886912     
 -0.248937809937155      -0.794958387542297      -0.418373722850513     
 -0.587688544450331       0.634009180878485       -1.21922259995097     
 -0.878908535621630       0.359929372710289       0.205095947583591     
 -0.829353354901941       0.962266193035937       0.508188947409421     
  0.942557111784001       0.336427139961630      -2.583702667264807E-002
 -0.460167127981372       3.220764434038077E-003  0.980572856592732     
  0.452778572474361       -1.34237872918155       5.551502134120299E-002
  0.928235863451558        1.15441764037431       0.159727868863269     
  -1.78866631961175       0.406347099220813       0.420249222097135     
  0.123744118701126       -1.34790494979563       -1.36130512454816     
  -1.06168146482895      -0.169228563080506       -1.18060983182588     
   2.23627963776119      -6.164320689899296E-002  -1.22718376619099     
 -0.787056885493061       0.871722666156889      -0.459275331959475     
  0.389824694663948       0.520795465484320      -2.455303715131522E-002
   1.25933644606362      -3.804656676826604E-002  0.595620759717730     
 -0.322106612437392      -6.205245298530891E-002   1.26496776162916     
  0.408877348968039        2.57386638872016       0.496763571769112     
   2.13416978112703      -0.406614760289244       0.376101178002416     
  0.762596610135880       -1.06034507499509        1.07599020333247     
 -0.851590164741714       -4.20754195812094       0.172599644644828     
  -1.39634170392195      -0.497668042114491      -0.838611514396933     
 -0.512455682405091      -7.428031113063754E-002  0.347215762752705     
  0.121365091699506      -0.507043460463743       0.147809103686272     
 -0.251413879199802       0.157525581876373      -0.538175416841818     
 -8.923287875847116E-002  0.123271289328734       0.958651375752907     
  0.803747573494516        2.97059687530343      -0.778805230229318     
  0.569707323054612       0.321871960907163       0.819242290533757     
 -0.947152950336566       -1.02493904609433      -0.522215070605418     
  5.589114551956587E-002  0.539410251122383       0.463718430712080     
  -1.12830461686825      -0.215070687294907       0.377201946946460     
  0.520504429224753      -0.240802171841475       2.387496893530876E-002
  0.763651014921830      -0.392191083145784      -0.589961108060948     
  0.368628510687208       0.323340211299725       0.817063991224851     
 -0.503681528185039      -0.801123439366769      -0.890417444524377     
 -0.222941223594167       0.427913277502018       4.240741318036432E-002
  0.538113687345092      -0.130146589277477       0.267664542085298     
 -0.235185121484659       0.462179421306499       0.652092031225556     
  0.702882437227791        1.50010036722695       -1.24336576761540     
 -0.439779950827418       0.603074042821998       0.494719014854066     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -56.9551441993783       -26.9921872678561       -59.3386612862042     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.82691846274257       -2.68572971391312       -14.9731039421666     
**************************************************
     Configuration num.    536
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.360022936130094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01239212798686      -0.106448128933597       0.140663391687606     
  3.928085506528794E-002   8.11928203979490       0.153244670783371     
 -1.638099537356095E-002 -1.682801369772007E-002   8.06260971680599     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.522405956588696E-002  0.648053453739321        7.64325122370144     
   4.21229398538876       0.734782637390765       0.107244967510453     
  2.247149033836524E-002   4.43284333120095        7.84945148685464     
  6.191160303600604E-002  0.214626586186061        3.63864072324356     
   4.05609111818626        4.47357318737774        8.03258135116937     
   3.78793402600471       0.880566254181980        3.98291362832782     
  0.204895492199921        4.49303684825610        3.46412324553541     
   4.04779187959517        4.88060305502062        3.87502664139803     
   1.88687234527157        2.45312670031103        1.69970899478722     
   6.10112435402303        2.56529343027650        1.99723549039545     
   2.12215666415177        6.68989015854575        1.90035013598343     
   6.19293522705374        6.52901455677948        1.95401933859588     
   1.73715466332789        2.65046145745422        5.83330029436600     
   6.02073617728918        2.41186191567979        5.84095897813934     
   1.94721853288068        6.54042248242173        5.99118969946234     
   5.97477597571482        6.65795822393679        5.86756631031206     
   1.85950748749878        2.29141182574495        7.72449136544528     
   2.23979544429507       0.397197124858944        1.99728001830455     
   7.95223386797534        2.17945573081955        2.07851844907675     
   6.29908001472222        2.17037154532865        7.74110491890350     
   5.80355610232659       0.816168239356793        2.23517980278559     
   4.15832831039760        2.78445282599066        1.63428049644910     
   2.41958679623623        7.04960191949387        7.70292355800415     
   1.71468701855462        4.57250693234731        1.50610980644897     
   8.01076176745885        6.89402662659398        1.83798732946525     
   5.85081007256271        6.91548508296812        7.86843171863837     
   6.44175877459814        4.30659593803976        1.66237615953119     
   4.16845406593907        6.27481854856524        1.86137679177916     
   2.40466123922796        3.15137758344724        3.91904597610711     
   1.60493834401208       0.739026176671693        5.39550359981751     
   7.93398617790932        3.03466333423659        5.58261841081882     
   5.65476022136549        2.96849899045403        4.03421618923172     
   6.37115420567896       0.516920739913338        5.50909546498046     
   4.11492533559672        1.80165461982515        6.04222920540131     
   1.82345566054480        6.46123243584760        3.97609102326622     
   2.19719664672332        4.49561497572361        6.35367983672838     
   7.90588128351805        6.34655346636777        6.19464783079048     
   6.47887694625029        6.13912499096472        3.86591812867717     
   5.54862657632962        4.06961141756378        6.52258212640422     
   4.22292469058263        6.66813426430928        5.32751711147710     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.540646606991     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.721601027519506       -1.63001997105245      -0.416121949881421     
 -1.977276191931500E-002  -1.04545873773188      -0.404781789978858     
 -0.502729440999617       0.554015843692967       -1.63725714795187     
  -1.02837265368150       0.246505262854618       0.299710529154172     
 -0.743254083978408        1.12186857666822       0.362172186917367     
   1.07298507118285       0.152995486988304       6.543081442152106E-002
 -0.568201209504805       8.816329422039440E-002   1.02078787827490     
  0.494091841826985      -0.977240999251398       9.978395680487537E-002
  0.874054929196702       0.965562585729529       0.176093796803949     
  -1.13784013232254      -0.922433762780152       0.370843367108169     
  2.403248120855878E-002  -1.17405786378993       -1.14539408494569     
  -1.47931375702671       0.136039001525990      -0.933013376463887     
   1.92482504271835       0.316928012658536      -0.862469762233304     
 -0.559196058565736       0.175105283056139       4.506074410092203E-002
  0.198221172804785       0.144173022172712      -0.796323946220019     
   1.78843707074233      -0.154667879254542       0.849419757893307     
 -0.568213988291546      -0.388663424833042        1.43394433379591     
  0.161202484768320        2.55879302439060       0.242986472044081     
   1.99666176060946      -0.123990871332619       0.170358499424556     
  0.946411137257145       -1.22198607409853       0.881840426468220     
 -0.784409987514134       -2.48736179612564       0.136705216404396     
  -1.14243352778904      -0.247475120067187      -0.453053742556618     
 -0.474796101083323      -4.303999761722486E-002  0.934373336956942     
 -1.354961735276304E-002 -0.292319520727862       0.144119667776444     
  0.502667243104713      -2.009368236955168E-002 -0.710461796890631     
 -6.302538887405658E-002  6.526818859526466E-002  0.881662447231153     
  0.444723328083717        2.37597874344585      -0.364225385756390     
  0.504069777109216      -0.140819452118739       0.711452139708484     
 -0.908983965775006       -1.12251490870097      -0.323659454809766     
 -0.200574654554902       0.153694652063392       3.935256916508283E-002
 -0.820093602282232      -0.434844459023135       0.512982197708198     
  7.636093315986663E-002 -0.218048776743801      -0.322547181842076     
  0.656074679720024       0.717071272067757      -0.477571181388566     
  0.536308866046599       0.576472157137483       0.464416354087412     
 -0.118453062576981      -0.641942884446944      -0.342967263139188     
 -6.818423507711738E-002  0.531933542297759      -0.177984027861590     
  0.701627943815445      -7.510234472069151E-002  0.522613458261774     
 -0.399919874424082       0.383925092697619      -4.003321245221841E-002
  0.520007549137236        1.47353090716168       -1.31973429986532     
  -1.18790664143126       0.623044894507830       0.319030095552752     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -53.8610282668350       -40.6593776560072       -58.4648207166642     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.24431927126491       -3.09923285299601       -15.2162878779031     
**************************************************
     Configuration num.    537
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.473616757473816E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79395618669818      -8.755293113873132E-002 -4.907646931437959E-002
  3.866450482419810E-002   8.09959710983623       0.410653566324960     
 -1.636035842658213E-002 -1.680681359227677E-002   8.05245235781932     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
 -2.632262081935485E-004  0.428008106159479        7.76395812036975     
   3.79603359534698       0.484952425605872        7.74637650597664     
   7.56240998119419        4.71852011159074        7.74461644986982     
   7.64573252784667       0.200948920236358        3.47279727530379     
   3.80563400866600        4.53029875850380        7.86742414191575     
   3.92931641983829       0.779050402734939        3.88349077841166     
   7.74054697007972        4.28419699666582        3.95997814811236     
   3.84050182956917        4.77186501545311        4.08197562675060     
   1.84973429697111        2.68206802553861        1.87793914553867     
   5.74318793740507        2.76971782886570        1.65067175205931     
   1.65136458263491        6.55955696265832        1.92142727550585     
   5.65355497098657        6.43498603447715        1.92844398419764     
   1.82049173576318        2.74892352301893        6.01629804246912     
   5.74597938558765        2.67919957464128        5.79322685479788     
   2.00643063407220        6.90485326152397        5.99450517718060     
   5.79159335367947        6.84649786641099        6.06975199817771     
   1.84706749922545        2.16424845684589        7.84885503338990     
   1.53982769913675       0.480120026173768        1.84473896520439     
   7.76588137406366        2.34228144641709        2.28736916532983     
   6.11336468351909        2.41630678093804        7.61218490010239     
   5.69887828817166       0.538652190411636        1.91590749792957     
   3.80549812473085        2.58865220977875        1.56150319061608     
   1.95720046707100        7.09362397033887        7.81415564733303     
   1.54489091948614        4.76120308268190        1.40720255934940     
   7.49019995021517        6.71312264848268        1.49210084115192     
   5.62224217280924        6.74937069592606        7.97822826692579     
   5.91550203613169        4.66201467163191        1.35016747713026     
   3.77762765928493        6.36263439821050        2.12702948029034     
   2.12004950195043        3.27934364061328        3.86239346972730     
   1.89721808429672       0.928600747943285        5.03718273508483     
   7.64193128951161        2.88743426294553        5.85495894055785     
   5.59232408919479        2.87249458319717        3.89000329590648     
   5.81231598358570       0.873368762349544        5.81321285632009     
   3.90015866716057        2.36180760660049        6.20628117722386     
   1.43560571321161        6.31004422262000        4.15903457090634     
   2.28790437506815        4.76159308381554        6.12806356062753     
   7.61176738941190        6.70617415431970        6.14081767939150     
   5.82921536464073        6.41345520408347        3.85877484838212     
   5.66911273682458        4.79569553530477        6.04724814656012     
   3.88627796645907        6.79561477787114        5.75676019843734     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.630614922302     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.24467406672222        2.08342016417315      -0.386610453624423     
  0.851756429932325        1.07067802528567       0.943532359930461     
  0.217402751059491      -0.244190359315051      -0.393259544229204     
  0.193459724247316       0.203082745369673      -0.257924221683056     
 -1.876186711721536E-002  9.719996533804930E-002  0.345552242181921     
  2.733267138210028E-002  0.675242823770723      -0.754864816300148     
  6.640335706887372E-002  0.571545811724113      -0.736825153930710     
  4.914558589550526E-003  0.785229704196317       0.274389622416117     
 -0.162368563221022      -0.585539226571075      -0.200511656749578     
  0.958197604230498       -2.70286810932287       0.472422228709858     
  0.978849742135817       0.890060673204661       0.818317763256264     
  0.207330923952924        2.47596338073783       0.151899362119302     
  0.973034229866136      -0.590047601355650       -1.45209252141811     
  0.393808053132927       9.865792846564482E-002   1.52048959705408     
  -1.90763791443408       -1.16645692070121       -1.98772725763295     
 -0.763039417915946      -0.750342897319201      -0.988695073370657     
 -0.677048707525142       0.349946648711963       0.115422921095943     
   1.14217768960924       -1.04917565046410       1.530755728549007E-002
 -0.343526985602060        1.31115135238497      -0.281562025681881     
 -0.443252617886170       0.913431499708684        2.60704795891112     
 -0.706731228504832       0.144922409754540      -0.310608823009338     
 -0.491156964895402       0.387608048843438       2.114433555887433E-002
  0.689175690389935       0.154186630813698        1.43648794466686     
  0.299406692259651      -0.918171998835784      -0.225564050870233     
   1.19760042510208      -0.709291837812630        1.25015868131518     
  -1.35074434524111       0.563776182373767       0.755376467448953     
 -0.471533978472683       -1.24523777512314       0.672097405365016     
 -0.367548952216450      -0.107014311219925      -0.432748785196718     
 -0.196786105387058      -0.499469091547123      -0.313629749295258     
 -0.535064364568887       -1.56458617440467       0.665479845799433     
  0.945316340900423       0.667093710809813       -1.02850764760551     
 -0.776654396640026       0.259477320808711       4.704898074049740E-002
  8.241847466448705E-002  -2.47825851856122       -1.70721222977999     
 -0.254602052337659        1.12444271608820      -0.582363764862835     
  0.448972790538193       0.511263575699349       -1.09316792821007     
 -0.808087182747013      -0.506587091212233       0.903664220649679     
   1.57388923601411       0.370615745682549       0.476023803671853     
  0.777609764523086      -0.103814683874210      -0.316234033775375     
 -0.641191682637246       -1.76149290598140       0.124740262270094     
  0.184039072759975        1.26000830000552      -0.155472760285355     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.97905339992957       -29.1306077765507       -14.6859277787848     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.234276620434203       -31.0400613881548        6.95727452344825     
**************************************************
     Configuration num.    538
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.473616757473816E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78295889631325      -9.039763985749553E-002 -4.711251995225374E-002
  3.862156925429283E-002   8.08935595417868       0.407190078938312     
 -1.634239366991746E-002 -1.678835859828671E-002   8.04361023203047     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
 -3.318187732304893E-003  0.420929006108765        7.75032661134457     
   3.76432154225958       0.486864330165897        7.72449864513759     
   7.54964135333747        4.71834868226383        7.73281469254837     
   7.62705575207242       0.213093581635181        3.45986604856421     
   3.79261978051293        4.54186506655552        7.85954018457718     
   3.91724661001061       0.781686807004748        3.87439120912155     
   7.72002689535741        4.28014794193458        3.95675217416801     
   3.83123514750211        4.76243506379105        4.09361739858213     
   1.82183089348348        2.66082977709089        1.87206388018198     
   5.71692680328805        2.74479213385126        1.64102580426735     
   1.66209664383665        6.55277206653684        1.91054701801346     
   5.66677177482903        6.42439838788326        1.93924935689157     
   1.81302199742370        2.73502860259365        5.97544734954197     
   5.71639031291939        2.65153137966868        5.79355143550157     
   1.96030887052848        6.91559324565957        5.98662872581422     
   5.82020010935974        6.83076212036742        6.08193097546862     
   1.87243031986950        2.14723935323046        7.84997966535062     
   1.54632170501895       0.422731449554715        1.83690626106401     
  3.851061602350721E-002   2.43210044420291        2.33698328893483     
   6.13126661653836        2.43143913031664        7.59838326566824     
   5.71555815390748       0.507965100232002        1.90676225825202     
   3.83413737681739        2.59393112042468        1.51817706058546     
   1.90848010402271        7.06977895558978        7.83506812066209     
   1.57792322580687        4.79931316183498        1.39874971622002     
   7.53050236767369        6.71507144418227        1.55170395344839     
   5.54438459437725        6.70026877588803        7.92189809891706     
   5.91605405085894        4.70809393282345        1.35799876209365     
   3.73986865382168        6.35191672880746        2.17007967849140     
   2.10542338312354        3.29861106182014        3.84417427910523     
   1.99136051329789       0.925538722897521        5.02582564264083     
   7.60447596999471        2.87078601047241        5.84203966103464     
   5.61479523477344        2.92606071186917        3.91617079700078     
   5.81711838305098       0.881904852051514        5.82129062965907     
   3.90222826811265        2.31926411112268        6.16606874003879     
   1.43750187169681        6.30948776659639        4.19285820470084     
   2.32535761627467        4.67815769440762        6.17852783707335     
   7.59234086293665        6.69666470887881        6.06764974199257     
   5.80142809057872        6.37004290204900        3.85896568834700     
   5.64690413330211        4.77207837927659        6.05424250689420     
   3.82920082715384        6.78510342952341        5.75583838096441     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.168380930532     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.25053002509963        2.26559187708886      -0.109112517540496     
  0.812773039262247       0.940950273430947       0.891540658667712     
  0.211932137923800      -0.503247285418764      -0.327980362731999     
  0.265411813052301      -3.264757392128036E-002 -0.320826797426650     
  0.229098831819421       0.125747896456780       0.631967565688967     
  0.277211500691167       0.320115751815178      -0.768435272183495     
 -4.046701288116451E-002  0.726247720806951      -0.678135083956666     
  0.103916561295738        1.03835949914644       0.309910584097488     
   1.05322487350642      -0.271005152997742      -0.384727945087944     
   1.43751836030135       -1.95884766400840       0.346289283977990     
   1.24774701337265        1.02563244272391       0.954253334719781     
 -0.293547364670194        2.79859072277142       0.267389486063193     
   1.05476189836041      -0.523797651876476       -1.05916716141059     
  0.798206459397776       0.925269546205022        1.50231403315093     
  -1.36951585732377       -1.24149632336334       -1.74095556445016     
  -2.57745507204336      -0.702935430239141       -1.68840337662919     
 -0.993427028207370       0.250611604478761      -3.957147822741507E-002
   1.13866611659761      -0.602672064883382       0.134895815127915     
  -1.22076535087938        1.07014311364380      -0.232586216856500     
 -0.535275272834142       0.791777061843438        2.92136930115970     
 -0.630817894453853       8.928422758890270E-002 -0.322257807745369     
  -1.25002329213500       0.202120481590791       0.274570657699488     
  0.721187849702186       0.187676450421501       0.891157257735106     
  7.493087160853382E-003  -1.45190992356298      -0.365620786977245     
  0.503913224770552      -0.721030259410533       0.735685430584403     
 -0.676361021332333       0.725976776994911        1.48657450466125     
 -0.286132324113375       -2.12191696658024       0.663356106642576     
 -0.175113900039317       6.285527509231208E-002 -0.582611138577934     
 -0.251197127731676      -0.762321486620747      -0.353203368250621     
  -1.39684669027052       -1.34568296893020       0.756692826290585     
   1.44319601141207       0.664806898389456       -1.11638365761670     
 -0.914061033085487      -0.138815507126144      -0.453481735770403     
  0.247424298211840       -3.18903047319165       -1.73655270331963     
 -0.328308751657373        1.13389971205941      -0.492152170910947     
  0.390814650166741       0.382081703650081       -1.15100430274797     
  -1.34487232919900      -0.306336081822014       0.335367064407054     
   2.36370195263596       0.358537925168533       0.870346172988277     
  0.964534294123524       0.102529205473565      -0.107725938884794     
 -0.503499347512479       -1.56187053576203       0.136316782189370     
  0.787508062011534        1.23474407501204      -7.321502451680943E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.5101979462782       -10.9476898117776       -3.26644584702403     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  1.002680032263305E-002  -29.9683119637140        5.66395826996790     
**************************************************
     Configuration num.    539
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.473616757473816E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90365954656037      -0.108249979843209      -9.281457414530003E-002
  3.888523326943315E-002   8.01095280931764       8.764873238877063E-002
 -1.588076001552340E-002 -1.631412749848830E-002   7.81639742125993     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.88832169861101       0.287720685651486       8.265033358606821E-002
   2.97226842686377       0.399785299100678        7.70152217299281     
   7.20446979290789        4.29998530585278       8.595417137499052E-002
   7.00841161433664       0.180516994441680        4.09262336162820     
   3.45403147244696        4.45950446753568       0.121405554074422     
   3.22714906233641       0.556011709611947        3.89885314499480     
   6.83637732315986        4.32777113540435        3.88099618948336     
   2.96165564446135        4.48993893078065        4.01602752333037     
   1.20833638011577        2.31717812879772        2.14908518798971     
   5.17056074577026        2.38828310122279        1.96051932921114     
  0.905201971038489        6.43969704956469        2.12234247713174     
   4.96273506799903        6.62096968618776        2.10337597951091     
   1.19660327322461        2.34539660160560        5.94924056541438     
   5.00450987913657        2.48098727502274        6.05714124019307     
   1.07453228778031        6.46151967472448        6.21533744921792     
   5.11999218063821        6.29260651603095        5.87901441814698     
  0.805773136905662        2.29632943216151       7.845318652830530E-002
  0.494384602085651       0.443504788624180        2.16650347649259     
   6.94729987982524        2.97798909644388        2.10365653583988     
   5.39327022343946        2.44558897752210       0.125836812061777     
   5.36753020189985       0.559083395668778        2.23185486498986     
   3.30619147350352        1.99556403783285        1.70732151849272     
   1.27047846110709        6.98528755209540       0.329769573986845     
   1.75846734453974        4.38465397754962        2.20382309609334     
   6.98333674184265        6.06210939117828        1.74819971452708     
   4.68401646602730        6.45095135413693       5.616517513446960E-002
   5.10445910478720        4.29567558765983        1.78716867177580     
   2.98547974944633        6.78159692255383        2.38457185350667     
   1.10415290014046        2.60598199432289        4.08398521933761     
   1.48330969798119       0.498996360842323        5.72851282310010     
   6.85071852851251        1.91766665802636        5.78957420507261     
   5.03599245356998        2.91841953801064        4.04496424290375     
   4.73371239733143       0.363382925402848        5.92493359973822     
   3.23912101427100        2.82907646490890        6.34637999893972     
  0.814783168998513        6.24595732540464        3.89204450014639     
   1.02685134823512        4.41201076558126        6.35550627388267     
   6.98957442648440        6.76643036291327        6.10050666549957     
   5.28935396120093        6.29815175290587        4.07374605515778     
   5.28504397180500        4.49921993683214        6.09357607816654     
   3.03193532702914        6.28769581079364        5.76963534183855     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.637665065973     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.637857306734650        1.05434027195278      -5.301750192409813E-002
  0.631523228365205      -7.789322896092364E-002  0.383799507763467     
 -0.308308202363839      -0.978910956195673       3.097169287289801E-002
  0.759907934225214        1.03643161015333      -0.214581463358765     
  -1.50994063405295       0.354834823001957       0.899928835217464     
 -0.495910530008470       -1.04503135748978       0.259013974439339     
   1.01479392179945       0.327459631835615       0.406129196250966     
  0.128893019461513       0.874032995191551       0.779814136898135     
  -1.00572659790533       0.782162516725006       -1.22594280426586     
 -0.276603335222881        2.30879239866304       0.948997192469243     
   2.21992719081629       0.928505995172242       7.792184673083917E-002
  8.998352632975490E-002  -1.67480011375818      -0.627375916638221     
  -1.42199465970487        1.77449629954019        1.47423736026749     
   2.17311414913636      -0.943498882756193       -1.53573852563277     
  0.995181938653491      -0.605706402051567       -1.55545077323714     
  -2.22577671700222        2.17485487035713        2.15391864909421     
  0.339609496225024      -0.708297595031550       0.615475637832374     
  0.493661364971521       0.678057104511834       0.803489135428332     
   1.85152380863824       -1.78091192787478      -9.419504702860078E-002
  0.120527757269494      -0.827542949593108      -0.867526009639459     
  0.520178496308971      -0.889864777269323       0.355177727098991     
 -0.735994260079928       9.729555892968990E-002  0.846186744020594     
 -0.711803181518024       -1.08660585308612       -1.08700127252414     
  -1.05021790185812      -0.303964435035905       -2.03407724730947     
  9.539072105708456E-002  0.141687109255970      -0.214937930821519     
  0.748873729495516       0.972294900745297      -7.351752275476806E-002
  -2.05699866465457        1.15066725055320       0.562181262963122     
  0.343072610087310       0.584107262249547       0.384347572848436     
  0.964750688149793      -0.171488924207787      -0.258099599663559     
 -4.856920805640794E-002 -0.495630010206635      -0.372642247399328     
  0.178971704926485       0.273722781601412      -0.104009745095972     
  -1.89811405247853       -1.67815259005577      -0.410063464014763     
 -0.406891717752499       0.281081193899371      -0.879069274896358     
 -0.897717412049938       -1.09413238491390       -1.01121375036877     
 -0.811967337065772      -8.214734732780794E-002   2.10398670133632     
 -0.434660878489051       0.449006531636612      -0.588453986869996     
  0.709320022033003      -0.711571618109196       0.587466224122860     
  5.921195696195718E-002  0.150324731289653      -0.769510145337121     
  0.921812093103430      -0.684496056219823       0.479321713149143     
  0.323234922299277      -0.561631953918254      -0.191084292977722     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.8587160310710        15.6924272523445        43.4562009078399     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.86140686843756       0.747685849687450        13.9701752346273     
**************************************************
     Configuration num.    540
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.473616757473816E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90752037096922      -0.111335594120167      -9.267396464651810E-002
  3.892714238106897E-002   8.01914405931582       8.667544755018941E-002
 -1.589034388686105E-002 -1.632397290254622E-002   7.82111453474712     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.88999525006061       0.294808233496677       8.842729558149623E-002
   2.97273584140670       0.392796849763361        7.69639186329857     
   7.19666672834356        4.30440803424522       8.580011958701267E-002
   7.01308815731561       0.172195765678810        4.11013777434304     
   3.44726530320051        4.46433819608255       0.125773521509975     
   3.22796003077789       0.544787814932097        3.91355102286911     
   6.85170950606475        4.33702273291098        3.87035610618702     
   2.96744919934338        4.51550059439551        4.03555348384970     
   1.23771119674266        2.30970908404323        2.16182499193599     
   5.16238892206794        2.35517627087253        1.94824555561988     
  0.922149149832471        6.41183879823003        2.11023006425039     
   4.96552701600458        6.58944959044544        2.10318285832910     
   1.21115466469191        2.36421297280385        5.93223600533732     
   5.02922033133183        2.49013658355980        6.05397199327352     
   1.05709681395874        6.46230434859784        6.20839850990167     
   5.12079456177279        6.30680576046292        5.87469128081816     
  0.782462892256288        2.24985428496864       0.161539640575594     
  0.453960718982132       0.428638417619595        2.18235233222342     
   6.94655930985087        3.01625609007831        2.08803459494270     
   5.42986966905801        2.46775979997744       0.120879730360835     
   5.34639336972776       0.558216487336496        2.18430116688648     
   3.29097945366783        1.91455266009247        1.69582994617320     
   1.29539376023270        7.07199204617161       0.336892656232404     
   1.74738100126136        4.34467245644687        2.20707177995621     
   6.96413934438567        6.12104058726530        1.74110396658984     
   4.74527835002837        6.49358743042714       7.034085281081483E-002
   5.12331600888034        4.22834249271095        1.76606876516661     
   3.01974090286749        6.83670063201998        2.33116652465102     
   1.15377724391082        2.62337795012219        4.08742479670704     
   1.52154428159860       0.519917307599333        5.70309509358994     
   6.87456521280217        1.88937705810265        5.84199733428162     
   5.04522617428470        2.91855452024351        4.09013516413761     
   4.73741275072491       0.396303319290928        5.91506237490586     
   3.21448867056116        2.84760648997511        6.33198082603202     
  0.816095960810942        6.21187091406781        3.93440520495543     
   1.01108675539827        4.41613146387329        6.36490408921958     
   6.99118189741156        6.73597464522869        6.16174033336875     
   5.25643104567539        6.31022656272636        4.07016600570599     
   5.32904430858078        4.47385549369420        6.06380029814224     
   3.01968369001085        6.27234565168078        5.84650703502595     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.356793865511     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.655253543746924        1.00446593180696       0.206849144868313     
  0.976037556349946       9.152557151468185E-002  0.406680951085830     
 -0.393862702759535      -0.991414838831158       6.198883304368028E-002
  0.667833205689791       0.954919090626160      -0.385476543564142     
  -1.15769919132070       0.392422893352235       0.647721470086354     
 -0.348720131133441      -0.813043430492589       7.423348183762739E-002
  0.827894577803555       0.207938590132949       0.389725500250865     
  8.248600068502258E-002  0.605859183590348       0.782209454969244     
  -1.37944925215488       0.490658408346992       -1.46261026578652     
 -5.728066464500550E-002   2.53950034126157       0.878619154733053     
   1.78729173287844        1.32126600573589       0.421658759307825     
  0.270862187308284       -1.26787223486011      -0.794336136261310     
  -1.44879636630481        1.46407603636119        2.12723832613984     
   1.57999309638180      -0.884739065961933       -1.23879287233787     
   1.10020498107002      -0.506041852374955       -1.19350708854458     
  -2.01266712434719        1.58584189567053        2.64778830845901     
  0.605045188287574      -0.285016636517694      -6.536968944879022E-002
  0.638811344311806        1.04435947610030        1.26056017067396     
   2.00123256710305       -2.16760598953970       0.331614893327999     
 -0.250532519877851      -0.964678274357174       -1.18082039594937     
  0.845323848102648       -1.38620485972102       0.740676646353224     
 -0.559449475992827       0.635720455341599        1.01157452663678     
  -1.17781893354193       -1.78079788681069       -1.14811048207321     
 -0.653833550535617      -3.973996399851232E-002  -1.93562713427432     
  0.122009365964547      -0.236161555250643      -3.165821804354310E-002
  0.374864675484838       0.443243512827823      -4.002315521425451E-002
  -2.69154342657112        2.08827845059859       0.634185775659734     
  0.223470455376789       3.851617371667974E-002  0.626295396504690     
  0.791468166832408      -0.128689339455938      -0.471025071150841     
 -0.326003229702012      -0.555722635482831      -0.410746202802533     
  0.260448195013525       0.322865449879066      -0.445294274025502     
  -1.83037619822799       -1.74145820655304      -0.730005662835404     
 -0.372063615772186       0.160854166217361      -0.982455176053049     
 -0.186860533751684      -0.957000202899644      -0.857039976719563     
 -0.556435884958850       5.210497268227877E-002   1.29413194641514     
 -0.366531253512734       0.291554388608546      -0.517742256872052     
  0.786947498264463      -0.460984688883113       7.006988807058538E-003
  0.104676543276163       0.189696083453205       -1.03831558564785     
  0.663263399893451      -0.186790718781236       0.704899329405270     
  0.409312170506093      -0.549402609136161      -0.362665379414431     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.5558407057167        14.5714348174967        31.4781928603884     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.26685432720848       0.737110345980944        12.8232010941619     
**************************************************
     Configuration num.    541
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.473616757473816E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91190363142629      -0.116195075730980      -9.178235250221588E-002
  3.896739756473468E-002   8.02684035060970       8.532643387753906E-002
 -1.590438014292102E-002 -1.633839219171666E-002   7.82802308040599     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.89499031789917       0.303044395892050       9.680597977286408E-002
   2.97550337913677       0.383278493599857        7.69493571533865     
   7.18831637978460        4.30547057153663       8.715531375687514E-002
   7.02096443093378       0.163303310104447        4.12865476438052     
   3.43725210252707        4.46920002061999       0.130432484974509     
   3.22846211144128       0.532975214497128        3.92902510261090     
   6.86771903126976        4.34496318884765        3.86365143267169     
   2.97265436624282        4.54105413019205        4.05856182201784     
   1.26292867577537        2.30216106683705        2.16999443239699     
   5.15660765809693        2.32837128267804        1.93957648606721     
  0.948663665278687        6.38826361689471        2.09843550111968     
   4.96856199542249        6.55467212759196        2.09853600801148     
   1.22043002516387        2.38721677082134        5.92358226111413     
   5.06583330041657        2.49397272944699        6.04804556285794     
   1.04443713208939        6.46228013250708        6.19813111599781     
   5.11166464168131        6.32896377742906        5.87997865366377     
  0.772036335447340        2.19703644844602       0.250895893200533     
  0.419774213258312       0.420982031720001        2.21410699203372     
   6.96262929418874        3.02926232102565        2.07372971337881     
   5.46490294496623        2.47586233192705       9.991815643791808E-002
   5.33981307593325       0.543187004410680        2.15227809440168     
   3.25970833437619        1.84544539347681        1.69867610263810     
   1.30163727513444        7.12956361953004       0.327964372139138     
   1.72694259764302        4.30483018362785        2.18029967274460     
   6.94806076507945        6.17387684404312        1.73457132172213     
   4.81013577887720        6.54201744595370       8.877385329870116E-002
   5.11289689897366        4.18036218006660        1.75886982307412     
   3.05724526963183        6.89086210743079        2.28831918282564     
   1.21552441444871        2.64195350260988        4.08930619256581     
   1.55278921236746       0.535839772764050        5.67360014827430     
   6.90271404048082        1.86813724614396        5.88304345044231     
   5.03045802492184        2.89178774955329        4.12821945601583     
   4.73308491950370       0.429787035933266        5.89343065852620     
   3.18217102911312        2.85558693103187        6.30483430559255     
  0.807272775753145        6.17959452338870        3.99448474566977     
  0.992648874765440        4.42265139664331        6.36825603987217     
   7.00414081659186        6.70139526602625        6.21970036325359     
   5.22078494745004        6.32919651407402        4.04687665663448     
   5.38129884483421        4.44944491233810        6.04549558472206     
   3.01301479474437        6.25280142546936        5.92631969260227     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.340735762904     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.683891456438345       0.783718528280728       0.468676692284005     
   1.20915098449382       0.285447683764794       0.381961369050101     
 -0.416717849579993      -0.884456875386062       5.732916368703684E-002
  0.568126170213575       0.806891190743423      -0.581632695900779     
 -0.939510708377835       0.247131527188257       0.304347277259837     
 -0.156711777620740      -0.450706864221586      -0.113446859708175     
  0.519349683365354       2.963741443759151E-002  0.355934644964515     
 -5.185280686580340E-002  0.224831873493386       0.641554584943522     
  -1.69558189072653       0.266959800547832       -1.52778278901035     
 -5.753622059457435E-003   2.30892292040911       0.811834750189680     
   1.23094517164438        1.56228424068469       0.689567364519413     
  0.492798671377525      -0.794890229590344      -0.969893349094979     
  -1.36276776872052        1.06313773213515        2.32939511843038     
  0.894457797105003      -0.722407270818803       -1.01813757425809     
   1.09625646850823      -0.408828623057402      -0.906904420868465     
  -1.50865712793004        1.14570100231631        2.59841783727766     
  0.771896199149929       0.114483318212061      -0.626844127274969     
  0.814704863125081        1.12443511898979        1.50770464864703     
   1.79485108347183       -2.14312564018592       0.735028453396563     
 -0.603209770181691      -0.985973488173382       -1.18759077797694     
  0.967222544002628       -1.43600538863055       0.893491348530684     
 -0.251812257310627        1.02837422942986        1.09938939806181     
  -1.45083415819594       -2.22597086348776       -1.03212009334975     
 -0.221691978119079       0.404179261551365       -1.60162040474287     
  2.552160423884057E-002 -0.652406272692266       0.187937252837907     
 -8.826902551351833E-002  4.600632761022708E-002  0.292730912915430     
  -2.85213556148725        2.59992711514730       0.693585862213452     
  0.222135388230397      -0.528693119898651       0.682779708364994     
  0.638927522182159      -3.587213828839077E-002 -0.673858577666477     
 -0.602082556733724      -0.558759739694427      -0.266417625826058     
  0.410064457159470       0.417427813033299      -0.728825212758404     
  -1.51420194913700       -1.57758131125890      -0.971309964353105     
 -0.271162481076181       0.478879393087698      -0.869958948058987     
  0.519475502569018      -0.690235838871219      -0.548710644414112     
 -0.206833270214177       0.149981621026169       0.564374619583835     
 -0.307812088869346       0.105337860263111      -0.407054859292252     
  0.745265119679277      -0.208666543826622      -0.433338579426056     
  8.816934856194870E-002  0.106569232025018       -1.15796635792152     
  0.401275467100792      -0.484856065099933       0.840118644471331     
  0.412152765112640      -0.507710338932691      -0.517146032474113     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.29280336007062        11.9840605445890        23.3237955525465     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.78874653367658       0.223614580063237        10.4856528563890     
**************************************************
     Configuration num.    542
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.548615024246009E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75451516612439       0.103802388500635       7.843858698676595E-002
  3.946379417997330E-002   8.04801385906544      -0.109154338357075     
 -1.638036591282333E-002 -1.682736705915606E-002   8.06229989927689     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.98940738046251       0.323915354341678       0.371443853701040     
   3.10449507647596       0.537022393238442       0.109072115012834     
   6.88520229676841        4.47952458393689       0.543170444014629     
   6.83976592485662       0.517413363731932        4.40482957509726     
   3.17197513388445        4.70394231156925       0.225525559716569     
   3.02461948327033       0.466825630215756        3.90242301734441     
   7.41806361285492        4.55728779517487        4.66528857071825     
   3.53613954172101        4.46262531837283        4.40445618145459     
   1.00619730188606        2.53784184839544        2.37152243963984     
   5.02668995554058        2.55783344212878        2.24965731737901     
   1.23913779370844        6.46807038401275        2.20020298264824     
   4.95174489576626        6.52552973053438        2.27076824063824     
   1.20530380797789        2.41048387487734        6.59331011908369     
   5.29574294224924        2.44075557168229        6.43689529225482     
   1.27794914419069        6.58877576884149        6.14112128822798     
   4.99351996442513        6.64009369373123        6.15357353791167     
  0.621292430392882        2.16327826145823       0.411887799887479     
  0.851440939226371       0.491271339035320        2.60437676324868     
   6.85900736764118        2.93054722829926        2.74004663203074     
   5.34538505481851        2.45764945994539       0.464151526407240     
   5.31300403063241       0.412832679079631        2.35939309813158     
   3.04264449957927        2.31117995732210        1.77781654946767     
   1.05924649280864        6.82727073035934       3.569988529233197E-002
   1.29488332923483        4.55764455827449        1.63089356078784     
   7.09112926896915        6.25159446076815        2.49887106589040     
   5.21970923462183        6.47159631458959       0.354754189491018     
   4.61326188795659        4.54233516565466        2.18605636568874     
   2.90078886942844        7.16570913318877        1.73934108863731     
   1.59865399012325        3.35956804820591        4.02302492274836     
   1.52471159315637       0.625055100612321        6.17732224345144     
   7.21002401295771        2.37699172942794        5.84990181161959     
   4.66664340830759        2.19831799159062        4.64520922406174     
   5.17027549570440       0.428618524197915        6.43691983239419     
   3.07303273610181        2.74768881480911        6.76888510122940     
   1.52169750320323        6.32685075707698        4.17707749353377     
  0.920493581572987        4.34665581171923        6.77237177299998     
   7.18255654259213        6.76957749120376        5.67806135755810     
   4.58847113333565        6.79648703152880        4.15911323741548     
   5.24913534929603        4.47394451881800        6.16842962756465     
   3.15741394292583        6.40923258603144        6.54063130267145     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.588619882576     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.717877880323766       0.158477822063633       0.673112133480048     
  0.194425921869627       0.900427744342483      -0.674497945752400     
   1.16828118948789       0.471815183819995       0.242923642668127     
 -0.286897776669905       9.358452454490100E-002  -1.20102328773522     
 -0.862313049295660       -1.01779547888947      -0.462229560285419     
 -0.336672638254221       0.911855705731706       0.683556392379997     
 -0.525197753189182       0.360599523572822      -0.548713037377630     
 -0.705263466083407      -0.277448812931902       0.494187161966118     
   1.08904718581236       0.303347374224063       -1.79227414276457     
 -0.877625826470589       -1.06247379426189        1.29804154469218     
  -1.99392159393226       3.088085344981985E-002 -0.346955289448527     
   1.10154360667407       0.644737735802813      -0.506128924167648     
  0.109403049640706        1.43380102152404      -0.589870518365277     
  -1.66342229365738      -9.195247160863014E-003 -0.161003597239347     
  1.975158826588662E-002  3.456076961577895E-002  0.339229316500590     
   1.60103337926990       -1.22689769816908       0.433941189431876     
  0.161287878467090      -0.135137182007939       0.200627883780905     
 -0.271369219769922       0.300436711007835       0.511927069117589     
  0.403214814356360       0.179527769451587       0.183192399359361     
  0.854572641085567       0.281928495509623       -2.47434762060075     
 -0.176308212306048       0.734913076852990      -7.348259497734623E-002
  0.146329450479953      -0.604161484008003        1.23648410148631     
 -0.473153832207904       5.787892179215064E-003  0.136809461471845     
  9.293446084779330E-002  0.465376275203055       0.422109646943797     
  0.199326205452064      -0.113737574827226      -5.851873804067881E-002
  0.428873439803228      -0.314349735806333      -0.384543457319871     
  0.270362609220860       0.575879345493966       0.742664598901285     
   1.15599372030589       -1.53603382240730        1.31582936668566     
 -0.140668790898679       -1.54007335509215       0.132765280799853     
  0.158006845915665      -0.743080329202836      -0.518699498450287     
 -1.587160711657775E-002  3.899817433557595E-002  0.543606050876152     
  0.115102871732306       0.506883700028937       -2.01255969955952     
 -0.115660181094897       0.881181993644990        1.28463990930720     
 -0.159992142529982       6.733020967071027E-002  0.481177166538656     
  0.924159406006065      -0.235647293136911      -0.120359768103956     
 -0.289711053506845       0.314343410728464      -0.530338848132506     
  -1.13194564005086      -0.431560967916301        1.39647104305043     
  0.290245874305975      -0.945422550499446      -0.288631775054407     
  0.377352839676850       0.696993255156012       0.278107202376188     
 -0.139367008540412      -0.199016751664964      -0.295625137573822     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.4345611850099       -11.2797681562812      -0.936767740370058     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.2168325819143        1.28794989857872       -5.16418665585095     
**************************************************
     Configuration num.    543
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.548615024246009E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75702482459635       0.114141571505725       9.670044065396939E-002
  3.941555228491844E-002   8.04269170699149      -9.812792398477960E-002
 -1.637769850777137E-002 -1.682462686394209E-002   8.06098702151701     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99481839893468       0.322919605308391       0.376233910593523     
   3.10405752684057       0.541572183381993       0.120180085039392     
   6.90012083103494        4.49796034888960       0.574063545701634     
   6.83210704134893       0.526835122115724        4.40948062896638     
   3.19938763032881        4.70973279056658       0.244361273217330     
   3.02063996418395       0.461067694604028        3.92746170427838     
   7.42088983876160        4.57377078790770        4.69087084723698     
   3.54870718509063        4.46706059702967        4.42092499877503     
  0.996302437768001        2.51180430496509        2.36921507968487     
   5.07527600000359        2.56386971672569        2.26220917920640     
   1.20942549729214        6.45630233216371        2.18572702547314     
   4.97583602950695        6.54695638720695        2.29515550502483     
   1.24255324055809        2.41174503198280        6.62695844290064     
   5.29933382639710        2.47378220614959        6.45853969211514     
   1.27536089917106        6.58299070195960        6.16795679194563     
   4.98621967181011        6.63067441160233        6.17147904581088     
  0.638410406714656        2.12016375012485       0.491529194691795     
  0.837796525324224       0.430077336571348        2.64406561014424     
   6.81034235403203        2.92804801846156        2.74162370024398     
   5.39771885456427        2.43529649066954       0.425798375751274     
   5.32414025442217       0.422856544432790        2.29774048920827     
   3.02632734367612        2.33642067964491        1.82148305003223     
   1.05106975864263        6.84346408620667       5.012976716999878E-002
   1.30109890822482        4.52210335690777        1.65142063926513     
   7.09771161728968        6.20134332016905        2.54983228286920     
   5.19969923756098        6.44320007754574       0.336739191661899     
   4.66894342214797        4.51924096904809        2.20095120797324     
   2.91763262349072        7.19161636253744        1.82832344220095     
   1.58817378467604        3.33628786191750        4.02421236377722     
   1.52304196138135       0.629837896987841        6.16144198929209     
   7.17186533950436        2.34489353941196        5.90689711765063     
   4.62577445095466        2.28556159439377        4.70968847366571     
   5.20210719510562       0.490318755164899        6.49237938003711     
   3.08936603448597        2.77678023370508        6.78996079180443     
   1.49828129947999        6.40852054779704        4.20793448589841     
  0.945512447979466        4.35839660699903        6.82919508972436     
   7.20697000213528        6.74171125465962        5.75487211250262     
   4.53476410198881        6.79187083125737        4.17788125974121     
   5.21202496977257        4.46559667677529        6.12749872582662     
   3.16620055578629        6.42053807950123        6.59512660599022     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.501213183874     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.02372626077942       0.480261445604353       0.342691918729948     
  0.325517444381492       0.818273966285447      -0.278055286780684     
   1.13283739169834       0.292738645397273       0.230087317214441     
 -6.187318524220090E-002 -0.144312765174247      -0.697165960726541     
 -0.961553592090991       -1.08318594148548      -0.186997991524826     
 -0.773134871059670        1.23076743544777       0.669580711826437     
 -0.282828653911603       0.132382310810068      -0.550084235216563     
  -1.09798366570735      -0.433209367926425       9.007998692510238E-002
   1.29348714851871       0.517728279351330       -1.39385312843559     
  -1.93343111784293       -1.07746710015556       0.507748687517469     
  -1.15641571373599       0.255245060350759       0.126118090422837     
  0.788790992333110       0.191791013582180      -0.815495522060868     
 -0.475030610343241        1.44948265558880      -0.801495784042007     
  -1.72960134841586      -0.273805603370266      -0.170873949640389     
  0.376415076283350       7.406896302643785E-002  0.184522102386604     
   1.64782530338641      -0.549696639577132       0.565244637578818     
  0.186004224258157      -8.446050288510967E-002 -0.247624595018249     
 -0.493993174322696       0.621997762523273       0.340892733206828     
   1.43496850887620       0.178138990407344       0.608034965535430     
  0.590476037986401       0.642135169055378       -1.81961361988425     
 -5.765319695879419E-002  0.785979546229497       0.457621700530102     
  0.532662367593762      -0.851054391884622       0.934039553739982     
 -0.147223804910618      -0.227894574884910       0.389644108467020     
  3.658554036659045E-002  0.891477158359085       0.317142427039861     
 -6.757897175944533E-002  8.263908718352302E-003 -9.162067750381922E-002
  0.602693415617188      -0.302807198776703      -1.505902392937454E-002
  0.142956061845833       0.758717214413394       0.698661752761222     
  0.792732218644858       -1.68610906270431       0.596788364250588     
 -0.391203340732347       -1.39918545832288       0.237470643067171     
  0.276522084140018      -0.634195201191890      -0.296870056906136     
  0.376407410841323       0.441548068359343       0.512891127835868     
  0.347874526706007      -0.139393930791811       -2.20731367814233     
 -0.241822638286474       0.339478738658423       0.871085703503660     
 -4.799812578217165E-003 -0.111781230247779       0.622218282371934     
  0.882553675278945      -0.701992192351631      -5.650923203232673E-002
 -0.401367150334536       7.733688972541999E-002 -0.776787500893882     
  -1.66692534673884      -8.984530397761664E-002   1.03255252177891     
  0.872286117900630      -0.849402026212758      -0.120297420116086     
  0.766029057208364       0.596354008297261       0.637693135705445     
 -0.444980041029849      -0.136382159072326      -0.455366351045428     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.2874484468912       -12.6299487907804       0.301322404953928     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.2341775537497        1.03581389025395       -3.66713905203904     
**************************************************
     Configuration num.    544
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.548615024246009E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76195708815368       0.125814211833002       0.116180629558818     
  3.936131814003459E-002   8.03756156813717      -8.367416791451879E-002
 -1.637553955690762E-002 -1.682240899783910E-002   8.05992440122716     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00023867812155       0.322992148411039       0.383039351902550     
   3.10607822901894       0.548962001954314       0.132767737946197     
   6.92090408180432        4.52017651273201       0.609121348172909     
   6.82655527131018       0.537336151347264        4.41485470090822     
   3.22609801055509        4.71061110205337       0.265323239484945     
   3.01696020482235       0.458331262592225        3.95272534630290     
   7.42527309625094        4.59244342365869        4.71743466166125     
   3.56068389006092        4.47131133152677        4.44095422280580     
  0.991116785774927        2.48638285050052        2.36097865246817     
   5.11603317237274        2.56787099323428        2.27824861331003     
   1.17539866204466        6.44489901451488        2.17435875069100     
   5.00489801856576        6.56857933231276        2.31799665492225     
   1.27730178624593        2.42189844344664        6.65968474975589     
   5.29508986122729        2.50934028192099        6.47985448631338     
   1.27355396663037        6.57943143684415        6.19967361900035     
   4.98798272332650        6.61915088909666        6.19674754724413     
  0.655039486272315        2.07698013841832       0.569824408581067     
  0.813693032969821       0.383500237769648        2.68519247528638     
   6.78022265215778        2.92865546726126        2.75627468877468     
   5.46412358565169        2.42083808603474       0.360800809857158     
   5.34065562318931       0.441077260390082        2.24786032061602     
   3.01957136398651        2.34801089542117        1.88077432035405     
   1.03885256406260        6.85924911365854       7.079363946415305E-002
   1.30690643580887        4.50125344489638        1.67689195649835     
   7.10198456906628        6.15251276532947        2.60569440959377     
   5.18539910227919        6.40771363236061       0.319883570837299     
   4.73124385106941        4.50620814034160        2.22921758656557     
   2.95103015359471        7.19313813084101        1.93078313090470     
   1.57250121005274        3.29367908787563        4.02710084034010     
   1.52574799584872       0.627923104036157        6.14802088237986     
   7.14128864712842        2.32306459855134        5.97231094909501     
   4.59082616421395        2.36698360619056        4.74414052698611     
   5.23104816320296       0.554198890102761        6.55872481544979     
   3.11023204262226        2.79730880346975        6.82079951151317     
   1.49015984794867        6.47537907359132        4.24835944855367     
  0.964412432358503        4.36816942499835        6.88151212357016     
   7.20697726203236        6.71174974664081        5.85128690930000     
   4.50053061178468        6.77516627237094        4.20293424808064     
   5.18882365809643        4.47012690960944        6.10622677761411     
   3.16519027196966        6.43168205119575        6.64543293141677     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.204808274815     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.29027272278644       0.821391007593254       1.165194075574814E-002
  0.400380969522662       0.595284393700295       0.141518030687191     
   1.02574097424034       9.963066847286016E-002  0.175561300775103     
  0.150826506889740      -0.283775983991251      -0.234171335282941     
  -1.00481146733569       -1.01736157365297       0.113531462330417     
  -1.09667045703184        1.44886067338216       0.689934707011829     
 -5.326418748953991E-002 -5.733847263204311E-002 -0.570574454426064     
  -1.57698782473568      -0.468306208960598      -0.369329544079952     
   1.51309888345361       0.751289003958792      -0.592069931467850     
  -2.97803607616138       -1.13618456708850      -0.302950336986067     
 -0.261902197366342       0.399547996943174       0.573132609622629     
  0.420291054799342      -0.207542286820600      -0.894386041135665     
 -0.912659745411810        1.22314656391815      -0.999774386930504     
  -1.60869746405287      -0.559132934392737      -0.368628387683357     
  0.527253059526155       0.158351262702778      -4.154778565637982E-002
   1.56227050597104      -6.702020863453048E-002  0.672672304955223     
  0.180332050362042      -9.595752594343782E-002  -1.01397609300521     
 -0.580564265125778       0.817781883426824       0.107619778476625     
   2.56011197965359       0.211188694835661       0.975561849488380     
  0.279625513820205        1.10502852260736      -0.716675999716086     
  2.209285266415875E-002  0.809538839541772       0.817151052216352     
  0.770765671383923       -1.00884431420680       0.532186247640587     
  0.224349210343745      -0.451887978069966       0.550199266316205     
  1.867056493274324E-002   1.11183468433852       0.199632132221156     
 -0.273936111089199       0.210596210133100      -0.116236659899832     
  0.766382429091326      -0.186723020689104       0.271439774570590     
 -6.682882040088919E-002  0.757185013963572       0.522843412202605     
  0.315852720846951       -1.66476381824173      -0.290674372666670     
 -0.555452382820799       -1.16615617970089       0.436818115932794     
  0.298957011025359      -0.309851105644854      -3.896662740584775E-003
  0.476932055477997       0.729864904933726       0.352148457463424     
  0.614234178794088      -0.781392169967517       -2.08787284476739     
 -0.487238511624961      -0.123330142769504       0.327794924389253     
  0.222763712466469      -0.246822417974840       0.691096044301069     
  0.639220586966759       -1.12580083717519       0.195877329250334     
 -0.372164752677647      -0.127016036976927      -0.940642021548549     
  -1.81420591439224       0.177556746879757       0.674421996004300     
   1.36772086845039      -0.656838057339813       8.346442326102040E-002
   1.09597361989166       0.428414356906293       0.949485867204904     
 -0.521409344722941      -0.111261695141995      -0.526106660675922     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.3509044646904       -12.4958256004823        4.35285618661716     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.2391430699408        1.89322095824067      -0.984404807947755     
**************************************************
     Configuration num.    545
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.548615024246009E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87506349771420       8.662127911894768E-002  0.149494159679225     
  3.811954674665106E-002   7.85647455991699       9.379800415087158E-002
 -1.683661563440057E-002 -1.729606730641644E-002   8.28686277587500     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.29883426757805       0.335200443344282       0.365532045841484     
   3.72947717449628       0.559558689558009       0.186342140335711     
   7.41587035240625        4.28633146561362       0.300380067890098     
   7.60577464767407       0.367185833787128        4.45712013675070     
   3.14201591714709        4.36845560700811       0.515925147221175     
   3.73610504896665       0.462560990274082        4.25876850587192     
   7.29410717399777        4.34074242707300        4.68579822867775     
   3.15094494090120        4.43787136916923        4.60332170941410     
   1.67177843038777        2.40673814242565        2.31189243901238     
   5.36228999220616        2.62348359943241        2.38747834237441     
   1.44318038829391        6.38361917389298        2.22364026677049     
   5.55674918741774        6.01297889796469        2.45506917433388     
   1.63505263607910        2.23694062777879        6.25636496902811     
   5.50584212174663        2.44400311431725        6.56680677196822     
   1.58916701401788        6.37153871240877        6.45706592878608     
   5.61895349434966        6.27334450748631        6.83460633433444     
   1.26422578146689        2.50846225733601       0.264977261817416     
  0.989727342624546       0.474478228129735        1.96210850979907     
   7.19909822561629        3.10219958987354        2.63586853395695     
   5.88021936405012        2.04127447040824       0.430376020994778     
   5.72649354455749       0.765237673212351        2.68286740516387     
   3.36296356613402        2.17996057392939        2.11805430625167     
   1.25013764477249        5.73734377540912       0.330269487575289     
   1.91410023214762        4.34149499100921        2.62416374109876     
   7.56891961725284        6.11656320855299        2.76785560404303     
   5.74678785877030        5.96978245999518       0.575232013563206     
   4.61373720668642        4.37493130627918        2.24514321512088     
   3.35460586364042        6.97248033994722        1.86361097177820     
   1.74628355900244        2.00809841564013        4.17160823493784     
   1.72815551376841       0.349008361486295        6.66659629599749     
   7.51418554476547        2.16825214655694        5.82211294752925     
   4.95789453796268        2.56948559687032        4.43184084114189     
   5.32819486033435       0.508837606003987        6.31578336022462     
   3.53613393234051        2.76015027550464        6.80206607776660     
   1.81228280311400        6.62961066742969        4.46342881877885     
   1.39168884122947        4.33563283494269        5.92257535940601     
   7.56198594426009        6.61231419388140        6.57891321249748     
   5.21540602713040        5.98410230459695        4.25846408736388     
   5.89641296878711        4.18041623350420        6.72361888682815     
   3.59865404585653        6.14305761283138        6.89196411526670     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.123758825357     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.74943556036667       2.960077185577956E-002  0.426824988735022     
  -1.24575052560339      -2.566706862189023E-002 -0.820085971925868     
  0.261536566101381       -1.01283099983541       0.935237844668269     
 -0.293459055375368       0.127322045769467      -0.844644693081597     
  0.887898457664076       0.500862562676879       -1.79748631855665     
  0.435773117406314      -0.198678235386592      -0.300609095469847     
 -7.479205640354038E-002 -0.163678243122390      -0.910784088818946     
   2.90650163909838      -0.207846794700651      -0.729945720774537     
  -4.21641830929356      -0.560075890961989      -0.183961673399185     
  0.375463010314335       -1.50818063411319        1.52816152167314     
   1.57215375962312       0.363409351610450       0.618927020642267     
 -0.120290527240499       0.518389608627489      -0.158996451343919     
 -0.543166453866656       0.587893675838224       0.861326766275200     
 -0.744181361830367       -1.99400316000584       -1.44410751698817     
   1.03134923567455      -0.848673728416434       0.550908180913037     
  -1.52812720359079       1.127650419461415E-003 -0.765452847916898     
  0.392425892909014       0.643588455161422       0.212787447548090     
 -0.204435014119723      -0.197129130850261       0.360589697946965     
  3.378495217828839E-002  0.228564004468135      -2.993781525853588E-002
 -0.983381182366190        1.14173751430852      -0.949103258200774     
 -3.457474682689090E-002  -1.04172876676100      -9.410422443929049E-002
   3.20167925783690       -1.14098189786776       -1.10279738646272     
 -8.226433333237903E-003  0.949646856533877      -0.543704134833159     
 -0.905452274479442       0.353237434051267      -0.310947938677530     
  -1.51441127510084       8.752434272997374E-002  0.299194529159422     
  0.408264549812936        1.67483914714334      -0.286558318067489     
   1.13933169551742      -0.204501166620630       0.498782842768513     
 -0.337119938056146       -1.14873404314158        1.04880233440959     
  0.512663620317256      -2.959331353709240E-002  0.322108471735667     
  0.318059429151032       0.585838763148148       0.466050567142967     
 -0.650439288051334       0.643139710347332        1.41917684400101     
  0.255361363791503       0.812487415445931      -0.109824404271409     
 -0.288462066782944      -0.191802536367514       0.493860900341031     
  0.202770832648861      -0.553058842654961       0.284756641075802     
  4.690444731966110E-002  0.247998728744634      -0.310729594677744     
  -1.19655320078548      -0.140250030589743        1.34379280541713     
 -0.764118232986806      -0.116627104130236      -0.355764266382652     
  6.870917699693214E-002  0.425754135089119       0.738704913065383     
  0.412453226770274        1.54549724294562      -0.207199820871775     
 -0.546459811669491      -0.172580728027453      -0.148992176615904     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.1880408423646        3.47765607223580       -43.5941251613589     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.8281278609082       -3.41339150593485       -16.1275856931431     
**************************************************
     Configuration num.    546
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.548615024246009E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86709947344645       0.104254615542431       0.161246284288042     
  3.807722470092265E-002   7.85222763520648       0.104489573410413     
 -1.684574013514531E-002 -1.730544080418423E-002   8.29135379041336     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.28598012408084       0.348359163006075       0.363028652096297     
   3.72657662191540       0.567763992935851       0.189191855944253     
   7.42152912417379        4.31241176089218       0.318962616363368     
   7.59867838220261       0.381652044760949        4.46394091557499     
   3.15714287394278        4.35706860537901       0.517534357089029     
   3.73996253000985       0.465553072396438        4.25986518979830     
   7.27889283427303        4.36522923430786        4.68529250096991     
   3.15473833984037        4.43937705254267        4.62800287881432     
   1.68455254843405        2.40974827671859        2.31061185232335     
   5.32600494760927        2.64124140806978        2.41365117942347     
   1.45186917124545        6.40099377846482        2.26122982364344     
   5.57239995490877        6.02002078635535        2.49916476879382     
   1.66559396801791        2.23282861640756        6.25051875455842     
   5.47511316098091        2.42913332602346        6.57269363911576     
   1.59398329154450        6.37907001980289        6.46788965121381     
   5.63429919180045        6.28015095137828        6.85744261028222     
   1.23477722933053        2.52191315373097       0.271310628526441     
   1.02442503284409       0.437454590026333        1.94799647329518     
   7.22016582544494        3.10104939543461        2.62061106482173     
   5.89454637814790        2.09081095866696       0.443499707554835     
   5.69512433452651       0.769748565287712        2.67804458000499     
   3.32691980842863        2.20975054639275        2.15024377705914     
   1.27696510875433        5.78438421733458       0.337214132122716     
   1.91209127234891        4.38874568579787        2.66380314571111     
   7.55592165873935        6.14666186123674        2.84882556878778     
   5.71924318960833        6.01642959634818       0.570330119272979     
   4.58422707598112        4.40230280853497        2.28913396293420     
   3.30378121515866        6.98050272993704        1.87916714267278     
   1.74250124286968        1.99322427491257        4.14119530474299     
   1.67606396048979       0.336963153403531        6.66630367493296     
   7.52136100807690        2.12063560069921        5.87438875753075     
   4.90776506963571        2.51792685759457        4.36458937996116     
   5.27301718011179       0.538294650611383        6.32636768968826     
   3.57500093173742        2.79220075356099        6.82852900563857     
   1.81171646995737        6.68584954592999        4.52614141920083     
   1.33020193605534        4.32451414046499        5.93838821266129     
   7.57502068166267        6.61170076837866        6.62884303988477     
   5.14849147421373        5.92583142757511        4.34717398509454     
   5.89215267318708        4.16867916284348        6.73848696215935     
   3.61601018113085        6.13166570769737        6.89597632691293     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.724899778172     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.85059161369862       0.274314885912664       0.460546324038886     
  -1.26122298168687      -0.297235264282850      -0.591932712614664     
  0.208333564511614       -1.04701632384747       0.710263730048812     
 -0.196564597448010       0.323244185538502      -0.765796582579082     
  0.639876533444139       0.959235665467562       -1.55683261039053     
  0.226739512470898      -0.482301107958632      -0.341457285885019     
  5.630426152620491E-002 -0.563226890151980      -0.680909667375608     
   2.49993248860276      -0.151631085306643      -0.616150855840241     
  -5.93612729317884      -0.189168628098538      -8.183948278931145E-002
  0.859887759015150       -1.66579552155591        1.20085378862264     
   1.47437753066423       6.305727890642852E-002  0.293448620645895     
 -0.520747416058579       0.461395626465998      -6.449761516315453E-003
 -0.963340046269335       0.545327440990063       0.835686511593700     
 -7.352260574591031E-002  -1.31352955047779       -1.12447555154451     
   1.05491454655880       -1.09489243006092       0.722839451526220     
  -1.73061237495568      -0.149402542143783      -0.950670184504153     
  0.778440835418958       0.559093468080535       0.251295328851789     
 -0.483793333474403       9.930599531909029E-002  0.310604623885882     
 -0.122655303366632       0.323589635345032       0.282361927288997     
  -1.20322112613157       0.916520566936603      -0.776588986970967     
  1.772559308771623E-002  -1.24346374731682      -0.235089809970060     
   4.53882284327168       -1.34190993789560       -1.58042082732121     
 -0.138936214921130       0.597384327124582      -0.542300422658832     
 -0.915274444363146       0.277711081366389      -0.452080088831538     
  -1.38240276224520       6.336777847452189E-002  0.165362688778488     
  0.515073388993765        1.52652378235839       0.344925897703112     
   1.27552324887500      -0.174694779498357       0.301971335938507     
  6.081307002892136E-002  -1.01156333556243       0.988322850107342     
  0.428588878293713      -5.097441282443357E-003  0.688719760157017     
  0.694410217702471       0.823766959294514       0.715020209649144     
  -1.02268130522340       0.923667922466074        1.18015550088383     
  0.415056831571291        1.28833934245481       0.253490672959873     
 -0.194224536201020      -0.515251519614094       0.515369107385469     
 -0.127587703562242      -0.690376740864769       0.180302516199419     
  5.785868906901491E-002 -0.136313985307653      -0.392058727968468     
 -0.571761369960364      -5.550183314230062E-003   1.12033960162412     
  -1.14408909247799      -2.479178928736998E-002 -0.456383974069816     
  0.590914237062981       0.719517182102140      -8.710188529676883E-003
  0.535116124213860        1.46713535063797      -0.269835253680255     
 -0.794371946819320      -0.115018961310824      -7.803474278833747E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.6994808629146        6.91203629135781       -48.8676748695840     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.5877920093529       -1.42995671169638       -12.0454327917627     
**************************************************
     Configuration num.    547
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.586366128113873E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86014714413133       0.121480525043014       0.171739301513397     
  3.803555511207607E-002   7.84777824973311       0.114370040265214     
 -1.685293756084956E-002 -1.731283463927438E-002   8.29489631228609     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.27674419470013       0.360677615290916       0.360929956308631     
   3.72350063255071       0.574948457594924       0.192245168572990     
   7.42792106123860        4.33668311220671       0.335364705410051     
   7.59309573910161       0.396258827320545        4.46672994291169     
   3.17416621165603        4.34775773811599       0.518246132042579     
   3.74342148970080       0.467935751489841        4.25982154666155     
   7.26475109396094        4.38668881349496        4.68075675982993     
   3.16223647089309        4.44012579282819        4.64884062784141     
   1.67384935692941        2.41072250745640        2.30827773330307     
   5.29380127407099        2.64977582616140        2.44136370376728     
   1.46729672236068        6.41855304585506        2.29826026387238     
   5.58643869050203        6.02957284163063        2.54403745410174     
   1.69313808923300        2.23003885304533        6.24637646441910     
   5.44393438429420        2.40978404235128        6.56878406381940     
   1.60208241944030        6.38346426304369        6.48106021807189     
   5.64441896644059        6.28537587215113        6.87246053530004     
   1.21770895855710        2.54807785621510       0.277930050654931     
   1.05685590843072       0.398946977590479        1.93324825391560     
   7.23604182558781        3.10382430850456        2.61066952444255     
   5.89187772231549        2.15255133283731       0.446343719621564     
   5.66458236142119       0.758102387887463        2.66816821639871     
   3.35069335095496        2.22235469121225        2.15589814709250     
   1.30177989352398        5.84174464108049       0.340423181520733     
   1.89872026449643        4.44170954444589        2.69475726202823     
   7.53046680636354        6.17475965478284        2.92986453887520     
   5.70110720458917        6.08743259250575       0.568616929358189     
   4.57319515954659        4.41900078921694        2.34122491196485     
   3.25458531218473        6.97066316298944        1.90953360523524     
   1.74355953125217        1.97406768452645        4.11968371621939     
   1.63196307939736       0.334187740604170        6.67731163284479     
   7.52275219226426        2.09020935216551        5.94692609873704     
   4.86351818653959        2.48148757545155        4.30221026958206     
   5.21396852018532       0.566268452018864        6.33876125730794     
   3.60424684209150        2.81279330681787        6.85941910746187     
   1.81610240263658        6.73869468861856        4.57845425428224     
   1.25781511326055        4.31705809652355        5.96838108786193     
   7.57472138849666        6.61127456529655        6.66958685268741     
   5.09606276404259        5.87483722532554        4.43536399822890     
   5.89243654721753        4.18275908156599        6.74491900283253     
   3.62749241146454        6.11853951323137        6.89436729117597     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.672143927964     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.83639118050474       0.512086183585285       0.454297305025266     
  -1.27750747984077      -0.531482019101093      -0.230848949427958     
  6.073382739808236E-002 -0.956269785860810       0.397348806522726     
 -9.210566878798955E-002  0.535028471566307      -0.576703738890923     
  0.487453724134786        1.28785317104955       -1.14673982541666     
 -4.758731868670327E-002 -0.879591540601441      -0.463751012626394     
  0.143838414411743      -0.751727615014412      -0.352750678670179     
   1.93243582418771      -6.840597678814407E-002 -0.539468915566091     
  -5.21007088974417      -0.162138678059503      -0.251987351692884     
   1.14111719995449       -1.78295187228500       0.548453622700883     
   1.08531579278346      -0.470356848343102       8.198540616473159E-002
 -0.900400240448856       0.529420542927763      -1.792745236130357E-003
  -1.36478202620773       0.518398312215799       0.825255542152190     
  0.803866882161444      -6.801889503740299E-002 -0.645098092863577     
  0.867199709721507       -1.16381847420333       0.929649107704011     
  -1.89916449877563      -0.334032954463156       -1.10858558535588     
   1.07058914641929       0.430958647967194       0.343986265723274     
 -0.916338266760811       0.513657861395394       0.223349697576738     
 -0.417310284250003       0.246556739547969       0.509095274741237     
  -1.22197809655588       0.586445000492823      -0.522616184267627     
  0.179148188410746       -1.27695261999860      -0.311927327593965     
   3.71430858641092       -1.15263900420881       -1.74081053629614     
 -0.257776871697369       0.243927278436872      -0.499687655337089     
 -0.807453919891861       0.223328335771542      -0.452797686339116     
 -0.886561504000669       0.114327781948610       1.309769881389548E-002
  0.566565365475360        1.33192211358828       0.703537135978688     
   1.28524467241890      -0.141979284086666      -8.176957837858382E-003
  0.626118056686653      -0.822959228618818       0.842744942088955     
  0.303538079863003       7.775380724468624E-002  0.960845407867817     
  0.992013358031499       0.900194667163793       0.888702239219115     
  -1.27714160202378       0.853515860856302       0.810141704981409     
  0.667663622336893        1.70916586303336       0.814991211623776     
 -0.106829854261431      -0.906922219080053       0.443458661798038     
 -0.558971321133873      -0.759916791910108      -5.130054110131842E-003
  3.892754508927202E-002 -0.467963980323118      -0.507840411135104     
  0.194312304026305       8.158430153456343E-002  0.835134815322272     
  -1.32479195789203       0.116027095980554      -0.532522617591377     
  0.997833479307328        1.03984926817666      -0.434980506313106     
  0.478467603361235       0.928118487867270      -0.305344310114217     
 -0.924882111201786      -8.072777435903197E-002  3.077814646689627E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.7036527558687        10.5812764652977       -53.4529359486264     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.4850263029607      -2.453711286143282E-002  -7.85775564571907     
**************************************************
     Configuration num.    548
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.586366128113873E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94394270210570      -6.190378099228497E-002  4.185649292880120E-002
  3.850903051567867E-002   7.96128637289310       0.153945961870270     
 -1.661993374805398E-002 -1.707347242258362E-002   8.18021348854238     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.173591500780817       0.288351776042042       0.287126126123305     
   4.10778648854913       2.485410697988096E-002  0.428135114595548     
   7.79381080082610        3.96354320284896        8.14244051023125     
  1.681219349198155E-002  0.138660044636098        4.13698862580829     
   3.91903942744172        3.89602212400081       0.173460965758992     
   3.93101139352918        7.91681860712236        4.51127975231285     
  0.362109822720539        4.33802964272603        4.10401571919291     
   4.08482095986881        4.04361816154271        4.35897598961765     
   2.08696485862442        2.11285029261520        2.52288142016614     
   6.09214275759931        1.97415294547420        2.32485844983352     
   2.16399373432416        6.00816658696750        2.40205905421833     
   6.24792853327015        5.80430966332259        2.37223462946463     
   2.23773599980774        2.12770206342745        6.33501406539185     
   6.05112115513046        1.85395737792868        6.25122861004961     
   2.08426323975919        5.96760453053329        6.79549955527990     
   5.87802025682794        5.79145629038228        6.49499108680886     
   2.08021481305839        2.08937736821544       0.520351119229041     
   1.75316574945303       4.616109483835938E-003   2.24227793513069     
  0.282435436988163        2.52912186842624        2.53209205568439     
   6.19542529811858        2.12709228411671       0.317573528494972     
   6.78451822784847        7.76717824352749        2.32062601821068     
   3.99237030384982        1.89149656023084        2.09841132533946     
   2.52440779365264        5.65853268796990       0.404026759871311     
   2.39650180583905        4.14705783445709        2.80035594501092     
  0.209535863848967        5.35746944233909        2.15144746826842     
   5.92773004735072        5.36334902653585       0.239863383930259     
   6.01340279494080        4.05020396371093        2.83871591443172     
   4.14005365054113        6.43021675318481        2.69419674185550     
   2.36032809552082        2.00970629352625        4.42560681027006     
   2.39606330951534        7.89544310457115        7.03552427926473     
  0.182254276513704        1.50950329000790        6.44500869778614     
   5.95980645952698        1.77496715685221        4.35004276796747     
   5.54963441147091        7.88296292063545        6.89654659419170     
   4.07208998052790        2.23970967275210        6.24992830323337     
   1.86577922289243        6.45046101205262        4.46258979090589     
   1.89272840372985        4.07727571992148        6.34299650752828     
  0.341323489261692        5.98221808226859        7.37701723016749     
   6.37446193318196        5.98095092361151        4.59586558554508     
   6.39211703331629        3.68514311390625        6.20382577022473     
   3.89230988935863        5.53532969812916        6.15328117885116     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.023490846434     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.961980647647250      -0.175615319010029      -0.942698334683735     
 -0.667492026089861       0.370239398444764      -0.336165864968194     
   1.12433813979234       -2.32872097557083        1.63572640931541     
  0.263221652914758      -3.372002365569534E-002  0.470771251040507     
  0.726873731369266       -1.19891275049459       0.276210805456432     
  8.958759724618250E-002 -1.252554011132209E-002  0.905437069031438     
  -1.61315498104027       -1.34981149920380        2.01452813157690     
   1.44617244483177      -0.685681137472901       0.475662472817448     
  0.633968169666885      -0.175401312097973       -2.43331935594590     
 -3.369419280513313E-002  0.860748748799737       0.289638093199792     
 -0.188409932799876       0.820794043926421      -8.098910030207285E-002
 -0.147754257062461       0.844962720115895       0.233294061939694     
  -2.13488897091385       -1.62375523312481        1.29173159533941     
 -1.910783346161384E-002 -7.089969862300105E-002   1.42100684336057     
  0.535003674125916       0.598554902020949       -1.53328454707971     
  0.604381729099629       0.585688819683133      -0.128759217102806     
 -0.279781437205092       0.658787726611423      -0.986548263431930     
  0.174376542204062       0.266665024720342      -0.201141256278657     
 -0.694938989481888       -1.40566864001847       0.237166862000968     
 -0.455040060098084      -0.573368306929133       0.271993731087337     
  -1.29864420497396       0.201723668457941      -3.017436206406753E-002
  0.969603169103906      -0.540951870118633       0.805351780550043     
  0.605732067249775       0.613533658342986       0.979800644721277     
  0.717094580319142      -0.273646521105804      -0.512402867750471     
  0.199330193370932        1.70303047605274      -0.764205942065804     
  -1.50007347362153       0.566615211350428       0.273932180434466     
  -1.02124116798674      -0.732279358861574      -0.523964414432804     
  0.381594543341086      -0.126991884795483      -0.304895902200030     
 -0.506357076814425      -0.830398972259955      -0.842275807294280     
  0.470639192725953      -0.235216842499649      -0.285798815181052     
 -0.582136998723377       0.506577061687247       -1.02059450866047     
 -9.265440159414960E-002  -1.30018655131584      -0.669336131899595     
  0.747531070969562       0.201298927467611      -0.777154863839353     
   1.02246932816620       0.566617015190055       0.970370698521505     
 -0.481151217023139      -0.462906643140081       0.752304392766240     
 -0.565374986666416      -0.486977521118343       0.144892995778947     
 -0.598905728174815        2.69383377692680       -1.57940730095828     
  0.350990208172077        1.18341391337650       0.491264012771174     
 -9.073875104861354E-003  0.640967710421844      -0.350128910608109     
  0.847497238037445       0.743772777634264       0.344788057021852     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.1366743356602       -24.1512789616519       -29.3277787453226     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.24768033158880       -21.8700712938527        7.95977360407037     
**************************************************
     Configuration num.    549
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.586366128113873E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95690915427044       0.159505112581756       3.632699443603615E-003
  3.961482891980420E-002   8.17765979478229       0.128849220222676     
 -1.619563955710261E-002 -1.663759973721864E-002   7.97137889803190     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.579945265157232        7.85114205164213       0.812155780818652     
   4.46260645600551        7.89309673122525       0.536566368110649     
  0.285355102542320        3.89537004842469       0.426813772041102     
  0.558412562390280        8.15821869706053        4.81712323128836     
   4.53782675675754        3.63781515176001       0.657435154484143     
   4.74855366969736        8.16667667077707        4.82534869284214     
   1.14335045058826        3.99342527386942        4.76040621519417     
   4.57832831056965        4.01013067844971        4.45864275796201     
   2.68543021948890        1.78691594241723        2.54004090786292     
   6.32234327176617        1.61700919092549        2.67417758754187     
   2.64581653220228        5.88589758297233        2.60255751112285     
   6.89895119415082        5.82954861725812        2.81005561670050     
   2.64496056002860        1.81409325713099        6.52848364259327     
   6.54581753861231        1.81576857768942        6.81347744951904     
   2.64791939043306        5.79370567808468        6.75884531414366     
   6.49875298620021        5.94083735575115        6.66849119135275     
   2.40770722049247        2.00906986743016       0.619339186220103     
   2.32500553658305        7.65783984324791        2.08747284841691     
  0.536749676249946        1.74275589726149        2.94699573956381     
   6.51843902731663        1.26358925501291       0.846789584078529     
   6.44455277368801        7.95367938911712        3.30326337075716     
   4.43679824772862        1.41371425734852        2.32991580440097     
   3.12558745620807        5.59750676643194       0.548913328192154     
   2.90987265382988        3.94425553880982        2.70991202193220     
  0.787660461283474        5.35073983767592        2.23018478204407     
   6.82155689116784        6.15885968627603       0.838842125544390     
   6.30604887246888        3.62416167060474        2.30719405672051     
   4.39700836602646        6.08268370911953        2.82484654590580     
   2.83911352317928        1.78150615857800        4.61650280034850     
   2.38565922989269        7.99594276297852        6.82270467998015     
  0.524990889280695        2.05051381048876        6.04777122104473     
   6.18876926237079        1.99729673636122        4.63484312079789     
   6.74822202878344        8.03619695463136        6.54869726213097     
   4.50773476807823        1.42896779304185        6.98562737558353     
   2.34425076666376        6.18973347024222        4.37114129583927     
   2.85150271771708        3.84062918997422        6.30513373450818     
  0.669388782498912        5.52920744791710        6.86977384772676     
   6.81722381055953        4.88517112670427        4.71924936939901     
   6.27798203930047        3.75207698701325        7.18459408177801     
   4.54989745524801        6.04429740932744        6.32575729596276     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.543495545928     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.718913949204864      -0.348650572325812      -0.927945029544316     
  3.825870088290455E-002  -1.42514239245245        1.77918426235414     
  0.973984673237570      -0.986940457245399        2.04829434663332     
  0.602556380402514        1.13576929175405      -0.141270134979435     
 -0.895640824369008       0.189217706039614       0.750924429659484     
  -1.14199124504358      -0.439926372373817      -2.309552211880896E-002
  -2.34549136240642      -0.872610733563689       -2.23409111449768     
   1.86028366184510       9.648721002453606E-002  3.146675616384027E-002
  -3.20176039397901       0.431531543396646       0.425905821036631     
   1.54613733757201        2.58124936611876       0.760111482742637     
 -0.189759602931948       -1.04460417334354       -1.49761291000899     
  -1.32211563442889      -0.775629248313934      -0.363055096048656     
  -1.13833838399362      -0.363108126338672       0.999563638369442     
 -0.123956432231137       0.114204681179100       -1.43273254409921     
 -0.107428452554451        1.02740373061768       -1.10194389252770     
  0.640904420963659      -0.535437599064171      -0.426570416739768     
 -0.345101038569139       0.212806121436468      -0.555081737883931     
  0.753359484639115       0.804423807682503       0.752577499586711     
  0.209270125329051      -0.892001635660592      -0.133953474707681     
  0.793623158653900       2.979271095524086E-002 -0.997923111427016     
   1.63210052471767       -1.01786307929953       3.179826953725603E-003
   1.42631116544807      -0.148102034012166       0.206178853122385     
 -0.245469003136131       0.242741772263668       0.724076536403697     
  0.274935522570897      -0.646322634015558       0.840910158717661     
  0.232961382101240       0.644330190324006        1.06932986642533     
  -1.23522026331268       0.468093278460525      -0.146286851622578     
 -0.628540587551257      -0.314046030700461      -0.409590146312198     
   1.80109042988748       0.302460008970540       0.603137219235329     
  0.555797525108303      -0.604380200766527      -0.935717425424566     
 -0.197102921179648      -0.384862119660497       0.122731863261024     
  0.755666099313343      -0.447726714329931        1.51697622531870     
  -1.18112385097852      -0.629464497327454      -0.455267980439415     
  0.200144441018106      -0.255624522021039      -0.522095608046537     
 -0.124128022776051        1.07095747937129       -1.09605511481480     
 -0.802302394470463       4.765428669437231E-002   1.83247890375649     
  0.636176050730172      -0.267461578003034       0.727928291739092     
  0.552649974116541       0.578095005129616      -0.776334011163019     
  4.815337753392008E-002   2.16827773726289      -0.631103470061493     
  0.131024547072107      -0.350115247438579      -0.308813245984127     
  0.290755875680405       0.620680583194539      -0.110055976807972     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.80573605689475       -55.4577696860466       -9.31425841717520     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.37148971869499       -7.76017716959197        3.67566128972553     
**************************************************
     Configuration num.    550
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.586366128113873E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95863425722029       0.156986939407895       4.581259513750560E-003
  3.962715431728541E-002   8.17939312880892       0.126933141788230     
 -1.622623642463863E-002 -1.666903155785440E-002   7.98643845922922     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.552035139379462        7.85931969920848       0.814267513250524     
   4.45793632498841        7.91654795799749       0.549156175237602     
  0.291034962815410        3.89759062149724       0.413013139758168     
  0.586151689932298        8.14017529985302        4.83591142786147     
   4.55318968093563        3.62424235841147       0.660817872751155     
   4.76310633570164        8.15652553031202        4.81525789730067     
   1.14278948458419        4.00499250164557        4.77854486917991     
   4.58679548325452        4.01923600670968        4.47054368002761     
   2.70518398889601        1.78035262504992        2.54151094942070     
   6.33022799086605        1.58658594938403        2.70882003372105     
   2.64502715299288        5.86996591791178        2.63520510473587     
   6.91725161452977        5.79481572575998        2.81931391940735     
   2.63539128749786        1.79903876426037        6.54513630730545     
   6.53196353102379        1.81424092414892        6.81311145564225     
   2.65650980391550        5.78065626095348        6.76174732803426     
   6.51922396793458        5.91024083949508        6.68886370842166     
   2.37065865261398        1.97647909584767       0.600148707449216     
   2.29030569402791        7.67385188216750        2.07162734854487     
  0.557035418524866        1.73433188569109        2.98719919759708     
   6.51019553600122        1.25335012406645       0.777121780695334     
   6.42236746493488        7.95052800244575        3.32705797598650     
   4.43977052649886        1.35439429597206        2.37738540687650     
   3.12893033963266        5.60190412918068       0.526492121625423     
   2.86669520792014        3.93865245461936        2.67934428946246     
  0.805271036762480        5.32298496448360        2.22941796034683     
   6.84101726885278        6.21659234600581       0.869437112429849     
   6.33260758775642        3.57844536271554        2.31507360625888     
   4.44822207650371        6.13992232171294        2.80693621122489     
   2.83480736912630        1.76409126281986        4.58994317776423     
   2.37474191335567        7.93989827735051        6.84022251872399     
  0.572619528817200        2.05282891193558        6.07653129834294     
   6.23983818378103        1.99496141599692        4.65993571654888     
   6.81576373810497        8.02626674599284        6.56816430954755     
   4.51990257499642        1.39071042035918        6.99619833018733     
   2.31022479849384        6.18018681537609        4.38607833107444     
   2.82102695711407        3.81527729477693        6.33386420771645     
  0.625329629758203        5.52280685345718        6.89653932186838     
   6.82811940280066        4.86300761805777        4.71277265017540     
   6.33174921504896        3.77012426222517        7.22372122985309     
   4.57535883466501        6.05181387319393        6.35783625693722     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.133637990606     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.613219983674512      -0.311755535503491       -1.12698871919595     
 -5.830640005615801E-002  -1.94960981865595        1.89472656668315     
   1.49585939997980       -1.30597774884753        2.43019456958503     
  0.553062678737560        1.28828980523407      -0.119992649944233     
 -0.899217640525829       0.273586772321154       0.741843640265836     
  -1.35813309794031      -0.488931649275109       0.333779679805569     
  -2.43450937061213       -1.32650109033221       -2.35030498885394     
   1.75731570334878      -8.689106596553272E-003 -0.126258528066770     
  -3.67564049244307       0.336617052189028       0.407845792995294     
   1.83920403978874        2.81041673992959      -4.638407757583791E-002
  0.186066682281469      -0.306223457026821       -2.33804573776236     
  -1.34123649982892      -0.563422072125344      -0.474508795790624     
  -1.22018485906261      -0.551744041260131       0.734870853499113     
  0.231581810076826      -0.194989427063059       -1.37579039596212     
 -0.209003238233509        1.28281862214347      -0.789085961334398     
  0.552563244380518      -0.126312502880037      -0.376260092461481     
  6.877373436298775E-002  0.303788454723198      -0.346034763222230     
   1.14713745876177       0.219119054778813        1.21461580579012     
  9.517067388217114E-002 -0.910893858367469      -0.242200129871598     
  0.565474975456384       0.370147811107353      -3.165946049019494E-002
   2.05277361124483       -1.07773687196097      -0.142054455057056     
   1.50107754854204       8.684320072457112E-002  1.844977958390787E-002
 -0.137470284067117      -8.603323847390282E-003  0.914279187994510     
  0.954407732958813      -0.630005925771865        1.10234855595165     
  0.114290887427710       0.777012023653460        1.26096519195269     
  -1.33584071757969       9.571324469465757E-002 -0.159574271728283     
 -0.944827991357313      -0.134523358012357      -0.436050999720548     
  0.665265835007789      -0.241139670081370       0.803276566613688     
  0.729088445471812      -0.505551229060945      -0.455884204709617     
 -0.113625484269495      -0.174035925273801      -5.008191181659578E-002
  0.847150457399924      -0.456854778228968        1.41828523105217     
  -1.38265086860618      -0.558810394628692      -0.169501679997159     
 -2.532140861490231E-002 -0.348266343065608      -0.724844371529631     
 -0.591094314521953        1.52952613638485       -1.44979437338234     
 -0.446036716076256       1.427230695145240E-002   1.90786319422103     
   1.02836552124370      -2.419378198768348E-002  0.665829175511339     
  0.775547510718122       0.637526088181161       -1.10219526248968     
 -0.174055213985779        2.10853016824534      -0.517553636202258     
 -0.586007765833922      -0.294439280959778      -0.522228576574293     
  0.377621698799009       0.363938255645293      -0.359446587213677     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.3943614075602       -56.1719660285126       -13.5640554693763     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.53484253803302       -9.06739968916659        3.18721215648449     
**************************************************
     Configuration num.    551
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.586366128113873E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96055308036743       0.155581464053176       8.526622429910325E-003
  3.962789850043737E-002   8.17970821257867       0.127325022557036     
 -1.626122565797591E-002 -1.670497560673453E-002   8.00365991167342     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.522595882877242        7.86556771553652       0.816660312583617     
   4.45057116718599        7.93766497959363       0.571133473122501     
  0.297886901047720        3.89849416202988       0.403558667659689     
  0.615452746206763        8.12474706037952        4.85770435562355     
   4.56603602716260        3.61072058946491       0.668900257135678     
   4.77400494027909        8.14434841656981        4.81053133256305     
   1.13867510672367        4.01324622761016        4.79510582224081     
   4.59989972834653        4.03113149780983        4.48663367341128     
   2.71111625431877        1.77160590301343        2.54870781765558     
   6.34862264371675        1.56997731824759        2.74653172445790     
   2.64553498019933        5.85339220133381        2.65943226604065     
   6.92838868679535        5.75743614386090        2.83322375291496     
   2.62070786988329        1.78008140194372        6.57094416710042     
   6.52000531329111        1.81199105269784        6.81375139278432     
   2.66141710928709        5.77427018139428        6.76906638206396     
   6.54262072860685        5.88072679948350        6.71161478665812     
   2.33477293554721        1.94984683370559       0.577655761705139     
   2.27785202726576        7.69112575460696        2.08278061783573     
  0.582503008300896        1.71144869757005        3.02416194990432     
   6.50999898785161        1.24276423330270       0.709139967155505     
   6.43516913261345        7.93729113775090        3.35560861309149     
   4.45749272837151        1.29738748156801        2.42813210545885     
   3.12932782255789        5.60789373738868       0.525320342322914     
   2.84015921202547        3.92756652884799        2.67219727915177     
  0.826550925872843        5.30712397502993        2.24860792984171     
   6.84093512966865        6.27718615014050       0.905751484822249     
   6.34648074647742        3.52813135957884        2.31645511709620     
   4.50502461810196        6.19168139422421        2.80681566669421     
   2.84384119152451        1.73999884389444        4.56127593439857     
   2.36011522183826        7.88084548007176        6.86247105761777     
  0.623321402710816        2.04439760868227        6.13020792449790     
   6.26638000928784        1.98117614274760        4.68206811585606     
   6.88298203442934        8.01076394075337        6.58458103920164     
   4.53469644620313        1.37450770173494        6.99324711776387     
   2.27142532423798        6.17444863145407        4.42348730892078     
   2.80884829940913        3.79585324448792        6.37372617823902     
  0.589335585986347        5.52489911700376        6.91349881005597     
   6.83027708058977        4.86814829232576        4.69989661128787     
   6.37921096264898        3.77955990964461        7.25784555869093     
   4.61013149777576        6.06310815409007        6.38237978829733     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.075450827404     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.253018300554819      -0.309007846606144       -1.12536118096000     
 -0.112710101928104       -2.25061013355465        1.83354733842455     
   1.99329986479547       -1.46703882874800        2.67043878781526     
  0.508755439645362        1.22944593070808      -0.130690977180691     
 -0.955944178132343       0.363552523451469       0.635448694902798     
  -1.46727135219908      -0.577732341226383       0.524239428836529     
  -2.27213770252241       -1.64068951588872       -2.22744448035749     
   1.54907214077065      -0.116162395870953      -0.144840901003032     
  -3.54772479327353       0.114385010085427       0.379263813129364     
   1.91004580134645        2.62884905654665      -0.472858517840241     
  0.492637098976267       0.387716430494022       -2.55502667560165     
  -1.34932682949940      -0.177715823095252      -0.688631797399987     
  -1.12798379642033      -0.555992656772572       0.442039388056136     
  0.457391404561896      -0.511047248771540       -1.35715220561943     
 -0.135273925317502        1.43631390137112      -0.509529840968324     
  0.357982094343703       0.336841695056252      -0.365873505400317     
  0.397501911712532       0.351747346738636      -8.112537072988231E-002
   1.21980114042701      -0.126402089733467        1.31569131679174     
 -4.902846186673656E-002 -0.735706421815060      -0.363768306877064     
  0.388411266828081       0.680510740085694       0.540793434708575     
   2.30250947858472      -0.901062653275456      -0.248268330795594     
   1.17549313757601       0.380667144369226      -0.230325175551001     
 -6.043484480566557E-002 -0.200011336313940       0.911100341105373     
   1.39119418959044      -0.639639162249713        1.18962285020673     
 -0.227482195013409       0.766410632570392        1.23482140483709     
  -1.26823547082105      -0.361614404739225      -9.020197982077566E-002
  -1.04130137067138       0.100672335434175      -0.400796015410275     
 -0.198502241848809      -0.753776033774380       0.965308382430950     
  0.704104441856958      -0.368400159078303       9.037077849181870E-002
  1.157387696007310E-002  2.448869410140471E-002 -0.106309141432219     
  0.811672770942335      -0.336635871378431        1.17340960747968     
  -1.33656774344500      -0.328629805537273       0.178508763443991     
 -0.230419585290792      -0.444822641196410      -0.812387974182150     
  -1.00447303708533        1.60101347460997       -1.48824017617611     
 -5.593428850671248E-002 -0.160222105497946        1.61936127013205     
   1.12732965830379       0.190209199178248       0.465341394947062     
  0.857226880912142       0.499940005336729       -1.18504865843621     
 -0.206301593194573        1.88529301989241      -0.408463760642027     
  -1.14193630133986      -0.125957959371204      -0.708490769393320     
  0.345416401183926       0.127229243027340      -0.455017706360767     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.7120512519123       -56.8090350905369       -20.0191557805662     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.15403685940480       -8.63673935723615        3.13220084866637     
**************************************************
     Configuration num.    552
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.583194335302991E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09225053517589       4.578078108506538E-002 -0.214356436201104     
  3.856222706146777E-002   7.93096707311894       5.449868534716534E-002
 -1.593241795188276E-002 -1.636719512051870E-002   7.84182309129503     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.847312172797170        7.18387478201585       0.872677503651911     
   4.74525448076616        7.35993379569106       0.565952994671088     
  0.730806591944409        3.51885792181376        1.07086034674583     
  0.856888031076952       4.213905345329508E-002   4.50799842553575     
   4.76399036588967        3.34215872685526       0.678259485047467     
   5.39179842975724       5.013240667015018E-002   4.83002428233480     
  0.711331120914828        3.61102430903752        4.88486379679937     
   4.65238206364534        3.80418801542580        4.51015539478816     
   3.21864120037474        1.26793200695868        2.67721014147019     
   6.87986195903198        1.50396578715229        2.47497572328888     
   2.87685409983934        5.46572124746366        2.63976463157829     
   6.79683908018147        5.41922939430844        2.60068482007495     
   2.79819631833212        1.63239176741898        6.66952097692240     
   6.98413822642833        1.60863465657877        6.64594302452497     
   2.82120549237571        5.37633286819732        6.62660414732103     
   6.78317433619655        5.36928346944375        6.65988020912482     
   2.78345820788238        1.44887145532660       0.726677134478598     
   2.86831269233482        7.36076345071151        2.50424152555594     
  0.925252830059018        1.76087893223408        3.00782635144508     
   7.49562378591268        1.24807769507867       0.617179038769635     
   7.26510080305876        7.32616966779735        2.88520404073464     
   5.13131409948568        1.21457818194602        2.10463009074950     
   3.15890271568810        5.10610213060480       0.693178780178378     
   3.05340915063207        3.51178696955773        2.89348101696891     
  0.952847225259117        5.18519593278298        2.62032437775111     
   6.71322217213517        5.63472958882818       0.708825363180602     
   6.74279820111010        3.47303010471072        2.25770816374865     
   4.68931219361552        5.52701771979592        2.80830921189888     
   3.54021156473645        1.25798055280328        4.63548613784293     
   2.55172268638701        7.42580539043396        6.85740942069609     
  0.939434129556610        1.62590545470572        6.39017731243056     
   6.72956298573633        1.80790402262356        4.53521637902678     
   7.21362863094614        7.47073838360758        6.22429056232812     
   4.86774930528657        1.16024312429671        6.86737072744014     
   2.65397972001081        5.43071564535900        4.65808074629282     
   3.05791606936381        3.57505081051489        6.11261997801653     
  0.712274879105117        5.15084175353920        7.14213735936830     
   6.71940189255954        5.10595238476721        4.66530800747412     
   6.63583323699300        3.39713997079110        6.89445257982884     
   4.97380543242639        5.77624024705500        6.56029975577687     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.486439134365     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.656251743672290E-002  0.662159957698985       -1.07016956783628     
 -0.503625100138704      -0.855980437401481       0.538578800455111     
  0.388850979383790       -1.48521445568427      -0.274605585005327     
   1.24691263733725       -1.88365669069920        1.47123765102278     
  0.333901357076986       0.207993063342725       0.191393928399572     
  -1.69274740605032       -3.82674736603023       -1.53494562002928     
  0.203473032394424       0.852097990347062      -0.662981221549529     
   1.14750974421954      -0.120327295804466       0.140894535620853     
  -1.19440192889220        1.93298160081136       0.139063173162833     
   2.05064382261960       0.208434514199880       0.198237964121253     
  0.240831430593982       -1.08234364114294        1.51335971788342     
 -0.149637048807413       0.544824296241831        1.05604738508222     
   1.10494725636770       -2.04123969318364      -0.628544330051297     
  0.676087195057115       -1.11153506521556      -0.189088740195403     
 -0.470590882811600        2.38314213564839      -0.745639235516071     
  0.879845249704779       0.659494566712128      -0.799051698420620     
 -3.746279854512776E-002   1.33379368607320       0.599140324829401     
  -1.13347606865320      -0.478948561532647      -0.487567072409528     
 -0.769240141887264       7.839102671267470E-002  0.588382506968186     
 -0.337856275760083       0.177768129284657       0.113316145178319     
 -0.203361625982889       0.871635571979725      -7.510459015898002E-002
 -0.898108636685488       0.371248675308744       0.253405129418057     
 -0.645026490507253       0.290369466439762       6.386337183386689E-002
 -3.530182106453920E-002 -0.966339550512579       -1.20559438803165     
 -0.198832174963222       0.387396780035550      -0.275967637549316     
  9.842862904273503E-002  0.747243128436327      -0.175117826349605     
 -0.221207414972742      -6.798617557808186E-002  4.509377030204626E-002
   1.09179010206406       0.298221174123071      -0.128503372071084     
  -1.70650742863937       0.789374282361077      -0.668611028022943     
  0.169087181975895       -1.04744082856981       0.245561002906331     
 -0.151593193064946        1.24407869534345      -0.847367822312019     
  0.858913863870464       0.797641774379386      -2.208345771378711E-002
  0.739814855411008       0.556012834721723       0.897438588191645     
 -3.199903363371197E-002   1.10253804292303       0.489953689297414     
 -0.622782979380757       0.867367245134295       3.594200771902429E-003
 -0.576272918354053       -1.84059560980925        2.12920046266217     
  0.111240902654981      -0.372542565821392      -0.668453566910440     
   1.33597415310822      -0.346329741858809      -0.318289241402266     
 -0.131239628179749       0.460637046747567       0.463172115878931     
 -0.995463374749837      -0.287543158287606      -0.387848665098811     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.52444523924666        16.0713657237545        20.2478861092777     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.65639615944959       -3.78279767030752        19.8407040777104     
**************************************************
     Configuration num.    553
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.583194335302991E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08293929396580       0.147513276663242       0.255742609507946     
  3.817643411047288E-002   7.83059377575402       3.231030449634634E-003
 -1.590903687738314E-002 -1.634317600336873E-002   7.83031509210682     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.09274917375682        7.47148559220221        1.51687953914458     
   7.19362055620663        7.26197797494197        1.24933678391396     
   2.99561416219241        3.53016333460678       0.846823772022936     
   3.15453187863879        7.51958520893909        5.17285871506255     
   7.07087623197092        3.32474254542401        1.15919737137118     
   7.12297023962967        7.38103102861860        5.24953010452776     
   3.12043702275477        3.48549353797430        5.05913897674859     
   6.99059396704089        3.70087136985031        5.04598165589534     
   4.89445108240925        1.58337241159564        2.88972127942506     
   1.10942442004811        1.58279915493607        3.00279408601202     
   5.07176426761910        5.43612055618280        3.03684875604880     
   1.24676773980810        5.40672016293087        3.08863017479916     
   5.09838925004362        1.44085610970870        6.82905236111028     
   1.12154568255163        1.30958167672231        6.78216766828607     
   5.01475056029297        5.58994449987551        7.06190025138427     
  0.993535309054229        5.28485116664295        6.79640742750440     
   5.21722916026503        1.87256560257396       0.919365999854251     
   4.96353443318312        7.43681438177909        2.66773421674064     
   3.08920039207094        1.76620062837614        3.02213671760807     
   1.42980972797425        1.46582786801519       0.889332188959213     
   1.25331564781125        7.52279905292055        3.22174446378998     
   6.68020774841066        1.24894819669804        2.84571835444059     
   4.81609081133865        4.96555935536293       0.989005805677503     
   5.62925839054972        3.56170937764704        3.26391934285143     
   3.14287777207813        5.49492480858941        3.61015995653203     
   1.59567689009543        5.63607708019757        1.25777162389957     
  0.817206619424168        3.40376729830961        2.74458221030694     
   6.83044388375661        5.83319565207621        2.98117924832672     
   5.08218599334819        1.25541072095167        4.84758724221422     
   5.06492476441712        7.34671916335047        7.34421690504019     
   3.07563397534480        1.57943255054526        6.63305965948089     
   1.02063482141158        1.60051145218027        4.85580261294992     
   1.21861657402743        7.16348738492479        6.60484205591273     
   7.22828001549302        1.34159948878242        7.19598037760383     
   5.32181615580750        5.76331016370899        5.03008315456796     
   5.01771219874306        3.46590267538709        6.77394848792476     
   2.95257032138045        5.08464439486318        6.64054480510720     
  0.431158153195769        5.24008683293700        4.87040627762462     
  0.815469867144137        3.47127986931022        7.01328937110425     
   7.03661398082967        5.66175002042864        7.35416860136367     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.996077032898     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.00854506331815      -0.161127508849422       -2.17072024400371     
 -0.213401297044819        1.75030474079025       0.291211339469376     
 -0.367356985536343      -0.803598309044706      -0.262158156901847     
  8.411557091805785E-002  -1.00931282058177      -0.906847269709662     
 -0.282994069217285      -0.212544451012292      -0.148412446916070     
  0.341848036581540       0.731631712515942       -1.01885085259558     
  0.349789586044383      -0.671932906305744      -0.479591171130399     
  0.220546584659436       -1.05904856125510       0.623925675222287     
   3.62496445307715      -9.895449759934669E-002  0.328514803655491     
 -0.636183346824381      -0.481099284145210      -0.979158479173225     
 -0.303490459703577       0.643905397483759       0.447642075741701     
  -1.40392262554289      -3.169544190613367E-002 -0.156889111320116     
  0.463914597028063        1.07975124668602        1.24417892680656     
  -1.11250083178367        1.06418142851199       0.887032320219510     
  0.276261424308087       -2.97274301779626       -1.16727734768855     
  9.342374794785382E-003  0.947368642685866       0.590093892373675     
  -1.92926771573462       2.285466413461604E-002  0.969787074241687     
  -1.05227826125587      -0.876234147860733       0.253318758907644     
  7.251331567085979E-002  0.479491147278464      -4.791672400837155E-002
 -0.557356904990080      -0.557467894007676       0.917185314527529     
 -2.645445310266684E-002  -1.02562811962899      -9.221114757502678E-002
   2.71740480275954       0.352238063358824       4.817864038478102E-002
 -8.915822355278011E-002   1.00541136282511        1.82291836027697     
  -1.77135501827464      -4.879306790343892E-002 -0.302861710906569     
  0.240718726024155      -0.589427098553948      -0.577528966739733     
 -0.411830228888579      -0.457969371642148      -0.726687484746401     
 -0.360110246462382       0.971529035641961       4.916290033154012E-002
   2.35241351855038      -0.635864849999812      -0.332089005973528     
 -0.217270720728577      -0.228173399473150        1.13262850474543     
 -0.803955856922553        1.60940039370919      -0.196181981907138     
 -0.444975455760809       4.055394985092491E-003  0.362844412660055     
 -0.297560151333595       0.713221895438587       0.761218685002856     
  1.810550088129450E-002  0.395414642561728       8.416223153596821E-003
  6.055477859658694E-002 -7.964709703054997E-002 -0.602638362873578     
 -0.113613595778762       0.147658257733331        1.27204161572403     
  0.646155946846286       0.311417560938729       -1.50311507340576     
 -0.162574841855570       0.868779779468277       0.271519616043678     
  0.902635492249620       0.106093234656371      -0.545009367571234     
  0.229583836242273      -0.560395964871235       0.211282704301648     
  0.955684971429781      -0.662019218458481      -0.277004736628063     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.4367272756910        41.8377335159340        33.9731776497149     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.13162428233904        13.7112229687802       -1.75340997752773     
**************************************************
     Configuration num.    554
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.583194335302991E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07957437940002       0.136626450112335       0.248828145962073     
  3.817639887875694E-002   7.82994898311006       1.693168774018374E-003
 -1.588381658006933E-002 -1.631726747346714E-002   7.81790184068577     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.07673574553440        7.47566061967322        1.49771083465716     
   7.21373530263732        7.26873723165046        1.22882525918582     
   2.99863479700454        3.51294640967057       0.837384170971188     
   3.16781711833759        7.53066925655976        5.16335262291495     
   7.06421324856000        3.33026714749537        1.13962578224537     
   7.13673485569866        7.36836630556594        5.23582894980617     
   3.13577774313121        3.50181150484767        5.05361365813445     
   6.98892030429456        3.70741411579964        5.04089624448512     
   4.91285841121782        1.55017059708444        2.90442543480355     
   1.14696817883689        1.59676121038878        2.98219035867058     
   5.05286319222711        5.46435879406877        3.03513734649976     
   1.23866908167976        5.40366696785313        3.09206955063036     
   5.10057633636657        1.42581449753240        6.79435007159976     
   1.12675204264801        1.32608491105139        6.79436012482066     
   5.00774526392558        5.56526100365118        7.06419538295563     
  0.989104306769124        5.31403110831952        6.77080124217822     
   5.20688184624965        1.80819975765151       0.951512422160246     
   4.96132977688093        7.42526720609447        2.60859774560561     
   3.08074299938306        1.77102742932957        2.98292779292226     
   1.41645661828023        1.48276347762750       0.895768260789800     
   1.30838901912949        7.50042637354968        3.32070258894053     
   6.69862711664985        1.23264924022845        2.86676767063707     
   4.81661154355617        4.96616116701137        1.03850921641160     
   5.61164071897803        3.48820634263052        3.24644266694027     
   3.13892731582922        5.54977333410293        3.63912682805357     
   1.57699697475216        5.59619334602041        1.20567842798315     
  0.827853123883866        3.37903010438810        2.75005727404046     
   6.84958747931859        5.76382177671733        2.97834791166746     
   5.07119998563471        1.15200611904623        4.85858933521650     
   5.03312384008417        7.32188738380231        7.28904450404726     
   3.08167991673777        1.56149632934328        6.67093582968169     
   1.00956079813639        1.57464429876438        4.86453228337720     
   1.20239149463642        7.20257405813640        6.58264953521706     
   7.18831489497801        1.36490332033319        7.16604769646060     
   5.32586014086847        5.71342883577441        5.06807763931096     
   4.99655116987907        3.42403594003056        6.76390598223841     
   2.94038990857835        5.09507146004172        6.58729745141110     
  0.421693753101378        5.23703714269838        4.85160752044126     
  0.810907636273555        3.48870522918722        6.94990917338195     
   7.08206564044464        5.66426581925408        7.29559929411690     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.298310471655     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.994565809781084      -0.324037692774080       -2.09663651799696     
 -0.526426009460785        1.44343992476807       0.483024308764515     
 -0.257899744337907      -0.708446553527702      -0.230866131770054     
 -0.280356991118894       -1.24901190748001      -0.815344534897079     
 -0.466585778425162      -0.316513852671809       7.768216216183631E-002
  0.390815207298304       0.825826330033129       -1.03407249500870     
  0.227448804290358      -0.719867891962117      -0.608219552231135     
  0.169260348850064       -1.20882694239500       0.384543910081858     
   3.28479140621913       9.953513232476367E-002  0.135206994968648     
  -1.02119344421497       -1.18672316654565      -9.726781723332013E-002
  6.854277576440451E-002 -2.291191864016059E-002  0.621620282440882     
  -1.17115097464410      -1.323724711605444E-002 -0.547082238526202     
  0.448861794439525       0.821962911572568        1.82760927138329     
  -1.24214838677443        1.13940636064963       0.243046057092947     
  0.316763291445732       -2.88104352309752       -1.18117216870451     
  0.211425873402831       0.673644600565133       0.687566374865431     
  -1.68865421852452       0.328871138962794       0.750866884790176     
 -0.705490161843227      -0.706326415815116       0.446671483914282     
  0.806414089128375       0.452127577423725       4.482165821791110E-002
 -0.684295243073557      -0.674229339698443       0.957271939935195     
 -0.164124095050838      -0.661170861667090      -0.867136614804978     
   2.68078479849082       4.650817656975142E-002  2.318906518050453E-002
 -0.102746503793521       0.872664162562060        1.12185088763971     
  -1.84760345086464       0.267697429435428      -8.028836029733062E-002
  0.273291683887754      -0.906061729093259      -0.800858261253890     
 -0.407330605502898      -0.104769989464809      -0.266222065877108     
 -0.409165046546779        1.43128495811650      -3.676765712423791E-002
   2.02289044351223      -0.254001418589691      -0.583696918998053     
 -0.172543084287625       0.119599249984860       0.557344846233367     
 -0.621585430874156        1.73125844831978       6.024637441081616E-002
 -0.351221469855426       0.239958521160728       0.256342607521655     
 -0.140061304832285       0.945384398589449       0.497800569893748     
 -4.813402605334657E-002  2.166884327541181E-002  0.256602942581186     
  0.141952180976164      -0.161916976815541      -0.452876889172861     
 -3.827674273602127E-002  0.157595245547141       0.737414903753709     
  0.648276123603819       0.574073562436374       -1.21551597938128     
 -0.178476387706748       0.896357477347272       0.559285198611296     
   1.03570688561184       0.196241060929230      -0.392694526001481     
  0.238553058505363      -0.636780444605045       0.398569057888090     
  0.538567684369243      -0.539685858211867       0.172411122543405     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.5671793137263        39.3501141397453        29.0862432172339     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.57142246301609        17.3662485101623      -0.515511371464251     
**************************************************
     Configuration num.    555
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.583194335302991E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79708727641108       1.926415509754547E-002  0.132884419745241     
  3.908681700027022E-002   8.05762324766551       0.100503856258743     
 -1.596905830762471E-002 -1.640483535137913E-002   7.85985721508424     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.11980217695960        7.91944542411726       0.856449320983356     
   6.08152471734987        7.86773893662434       0.819816805792163     
   1.80876214499968        3.84679903078424       0.522821460616487     
   2.33223955724573        7.89625485088688        4.63723128813209     
   5.81404939171230        3.90052148107302       0.531504880657312     
   6.21343478645702        7.91294727016535        4.45782519418861     
   2.47824735874070        3.95766759610122        4.61397844377262     
   6.37987137319051        3.78155362469074        4.72941414982811     
   3.95575552632641        1.85954352169490        2.52581106697080     
  0.246771412583290        1.81990278122230        2.49056560266964     
   4.13875248254298        5.66128698077939        2.42795579340270     
  0.375944363880691        5.80144468216282        2.36437948581914     
   4.08183733516448        1.88854107115390        6.53145522944616     
  0.161061727373022        1.91139040785790        6.37983390559983     
   4.34373135524073        5.81535886170868        6.47724024446392     
  0.351897017766452        5.93550076663933        6.48203640893965     
   3.87506847987057        1.49368771886507       0.407109264156562     
   4.33558300004335       5.681612639338234E-003   2.51964564097203     
   2.14423350885989        1.62557180870849        2.64320455570239     
  0.401217516636751        2.03888520306941       0.549995836411473     
  0.308233560304395        8.02546458180508        2.36759219045327     
   6.11175001565203        2.33714675545167        2.39630478557099     
   4.45519952915904        6.04118754348201       0.533938290045223     
   3.75053094379722        3.79190269571626        2.19471027560758     
   2.22933169093573        6.32284622917215        2.74524315458022     
  0.511890452382413        5.77212028522997       0.570748817522081     
  0.582114017971240        3.70622088377611        2.83615697466318     
   6.22846554676835        5.63998097325950        2.41571954815859     
   4.22132744807332        2.13922485295350        4.48294556542330     
   4.15421771562058        7.96756452147229        6.06824002643065     
   2.14963447802470        2.14980382640611        6.04558984532744     
   7.71474585219713        1.57350340092114        4.46665971345704     
  0.611670571928980        7.79773429927762        6.57682153550215     
   6.07892064861387        1.72416780119796        6.85322357456306     
   4.29737116728462        5.60058953780160        4.35840826265229     
   4.42069822220108        4.01555950049891        6.50999160769228     
   2.54210458749657        5.57181867274101        6.41802303745565     
   7.75987273863193        5.84295452406929        4.54511443055272     
  0.162502177564243        4.15228122350076        6.54242444344000     
   6.13108708320852        6.13525522869532        6.98512175132899     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.337976843592     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.810707303013193       6.421332676798966E-002 -0.833617435793270     
 -0.328333392260794       0.182754885275568      -0.895993380211615     
   1.75121342154848      -0.654296219158532       3.945057894268308E-002
  4.776581889662482E-002  0.271558990611546       0.123251000091066     
   1.30077385555081      -9.498375291455946E-002   1.27108903887660     
  -1.10111482106832       -1.02091383210009       0.713989085707251     
 -0.161889756871352      -7.367948686329209E-002  -1.03472345576782     
 -0.756765149404762       0.742978463515839       -2.02437301051222     
   2.38476022370552       0.986746249331968      -0.409562244884234     
 -0.362261378252115        2.16006563962096      -0.483839539625121     
  0.793689273004920        1.64177698509023       0.923749150927404     
  -1.55568451156259      -0.222779920442569        3.87801302968791     
  0.234703726007801      -0.553470576830046       -2.31641973624018     
  0.996292527233499       -1.16991020945606       0.345936430417640     
 -0.224441464876182        2.75439566225562      -0.512464540675397     
 -0.498505552384225        1.29726813933649       -1.02841878006497     
 -0.321038691351353       0.260447219751218        1.27872928600766     
  0.606657415798486      -0.804658999369412       0.708553787946124     
  -1.14102411593207      -0.807699512594403       0.230615060151320     
  0.234271202569454      -0.425485891894077      -0.221745848406347     
  -1.87892330678944      -0.568073936794703      -0.114030222723344     
  0.202567134145093      -0.939074253326299       0.142293995947786     
  -2.52344613282459       0.163798579550493        1.49305854774783     
 -0.256259280017148      -0.253825171995581      -0.445906668998401     
  0.319648025262401      -0.668165501786421      -0.543772192396870     
  0.584995740448425       0.661405513362841      -0.772223862436707     
  0.229143521036662       3.380790542991204E-002 -0.270679825318083     
 -0.315421394198737       0.192438395458539      -0.347654272158709     
  0.770819148300148       0.351464646438947       0.515342137356759     
  0.139482461113125       -1.56786794506495      -0.203520371925032     
 -0.189788556190225      -0.204431368449481        1.02623603873821     
 -8.434900389750981E-002  0.366890922443259        1.29804862510417     
  0.343784942774998       0.421126891145769       6.761833803487220E-002
 -0.400808747965485       0.428442760677578      -0.498032428592845     
  0.559292110859805      -5.145664738269298E-002  0.822081792406630     
  0.753763465845450       -1.83188750697691      -3.274150573093306E-003
  -2.40231220912762       0.609587315564053      -0.115512237020131     
  0.439881846652810       0.936336245105927       0.754643445847438     
 -0.661604426772678       -2.78293639011043      -0.700694303327064     
   1.68386716049344       0.169865648521211       -1.86283944139533     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   36.5765927373424        16.4498530319926        31.6890409081924     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.47070095553973       -6.95295384532995       -12.2219192891858     
**************************************************
     Configuration num.    556
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.583194335302991E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81382933968607       2.110628411729363E-002  0.108900999217163     
  3.910482591025119E-002   8.06267747032189       0.103786550609574     
 -1.596283468002081E-002 -1.639844188821983E-002   7.85679398972798     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.12774472220833        7.93589280507057       0.863429779395132     
   6.07019388375714        7.87070600402637       0.805309277226258     
   1.78773940638987        3.85517931078636       0.512340111538905     
   2.34257307312188        7.90229452506268        4.63006194560365     
   5.82557814641173        3.89756242563513       0.519822055315002     
   6.24049435157487        7.91540195705078        4.44454018560164     
   2.49733110817285        3.96379371367654        4.60038041805212     
   6.40104514292244        3.76333359917299        4.69105007408544     
   3.97662973063444        1.90259523729538        2.50465309192214     
  0.257318282783542        1.78898396963916        2.49720760105020     
   4.14235859622289        5.64925036930092        2.40068318301099     
  0.342531936403651        5.78212813039061        2.36179199050020     
   4.08396481116101        1.86845348334721        6.50448197243126     
  0.178455519411011        1.92672168828803        6.39246950872907     
   4.36841857520832        5.83445370330909        6.41143769381558     
  0.332267730596995        5.95963902646539        6.47244228377711     
   3.87348404082086        1.54656508736634       0.402460332686918     
   4.33780123271781       2.908391408524363E-002   2.50585992992996     
   2.12087899702565        1.62852263745403        2.58874456469604     
  0.404571715472619        2.05987881328339       0.541065255767264     
  0.291538736906200        8.04615694917756        2.38728007912586     
   6.10799079649284        2.31000962229981        2.35913177668515     
   4.40905435792145        6.03353493456453       0.536246302966337     
   3.74832888827365        3.73976410190143        2.19734473101296     
   2.17437160156235        6.36554463859929        2.71162692860625     
  0.520648544450868        5.74903793325286       0.542629239278765     
  0.602695002182155        3.65609122819184        2.86509876903944     
   6.19666104833147        5.70573925676802        2.41901247239319     
   4.20462485353942        2.12891442931700        4.50766808554872     
   4.14890902248535        7.92692201652755        6.02000975494457     
   2.15213692122963        2.20565014756879        6.01108404460814     
   7.71408974740547        1.57587727650211        4.38566884467127     
  0.536835614889189        7.81106052092756        6.64636582311704     
   6.09090573632690        1.68047393901864        6.80403531996435     
   4.33114265150189        5.59724465901811        4.38645629272953     
   4.40386382804796        4.01291803457214        6.50510950048222     
   2.59311348075875        5.57683867625688        6.36985927017924     
   7.80005384955228        5.82140808408220        4.49946184288943     
  0.177808902520000        4.19123676125876        6.53697447390834     
   6.08725731287636        6.13096612652235        7.01074519573933     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.876891206986     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.745235016262694      -5.183437105542375E-002 -0.744096327209662     
 -0.304912569495486       0.258027308338308      -0.759093780917180     
   2.28574026465922      -0.719569966335812       4.308953130690525E-002
 -2.681732971431085E-003  0.202640175662094      -0.149998088857832     
  0.955207489187420      -3.854153787685657E-002  0.877327243885165     
  -1.28419348728907       -1.07510447845601       0.536134358739244     
 -0.263657696760556       0.127101013702855       -1.00213938175652     
 -0.769162001532463       0.775771807858234       -1.80536386069985     
   1.88737117113955      -0.194810775243100      -0.146817753390319     
 -0.474395849229014        2.85703261554627       -1.11652896205548     
  0.426429071443795        1.64107734835758        1.23404999430031     
  -1.30380829801689      -1.312626808089951E-002   3.40926241239790     
  0.332108851178902      -0.277496035019028       -2.16932595123906     
  0.643760635528524       -1.27667656399010       0.166758467141454     
 -0.619001008751389        2.02078333119856       4.174293142919307E-002
 -0.460591218989267        1.23640406235232      -0.991735032562145     
 -0.284276605477488       3.393559937773585E-002  0.978198879857674     
  0.475486597285548      -0.646002481342627       0.756666075639741     
 -0.355372403887841      -0.968905888168654       0.376352485322684     
  4.591599133037372E-002 -0.515577163017077      -6.741003768445482E-002
  -1.90320848009632       -1.10568000076000      -0.371769245108453     
  0.272302156984652      -0.684823299755318       0.162008250163009     
  -2.41208193754372       0.188666368026245        1.01149405605541     
 -0.157625907076152       0.822233959317433      -0.416206493440779     
  0.891159626060838      -0.919471029458139      -0.304776716871324     
  0.274686272763153       0.924477662474240       1.830565416345578E-002
 -0.116978635006948       0.531052149690013      -0.401738501562212     
  0.114579094837675      -7.402030445393300E-002 -0.490964597225021     
  0.924698224005868       0.274725294748986       5.294173553770856E-002
  0.249263489203153       -1.31975491580833       7.240435035062991E-002
 -0.369904485766229      -0.725631134760052        1.26767568851574     
 -4.888818779896298E-002  0.202678354373135        2.24537164334550     
  0.573047833294401       0.599604285656138      -0.251848081272033     
 -0.382397886887239       0.605969886366848      -0.497860780577685     
  0.596539795300672      -1.705929975574267E-002  0.212483855503885     
   1.13116647123731       -1.51414018689907       0.158122784112504     
  -3.02246457029020       0.865764758267941      -9.049542032104309E-002
  0.230252527494539        1.05990503968548       0.952260692648472     
 -0.896079576347328       -3.25966271498732      -0.860898014066965     
   2.40651725621779       0.168739448242680       -1.92215134393229     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   38.1292051161543        27.7289211051351        33.4391873725983     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.31751960045566       -6.42625451219914       -10.1533987760039     
**************************************************
     Configuration num.    557
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.576591583775578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04653496275604       3.064929588508651E-002 -0.159420223121425     
  3.972372582442051E-002   8.18401519325475       9.031081340006339E-002
 -1.606169751658893E-002 -1.650000257662192E-002   7.90545357651923     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.23303438420228        8.10316978546476       0.763530850235121     
   5.86569156325332        7.97258527539937       0.525423237454737     
   1.97133399740215        3.99124391778819       0.430289802219910     
   2.34289699045071        8.02278031704197        4.49182899593319     
   6.06184995445488        3.83706201630742       0.326132107472129     
   6.37921831218904        7.98263363357628        4.37522232487375     
   2.67996042837237        4.08289568388480        4.39163554209550     
   6.54772612360537        3.62588700969441        4.18758963111442     
   4.26407672820842        1.84562454221103        2.35239023999769     
  0.148166280052206        1.84959905908481        2.53591191763244     
   4.17410737147387        6.12978459647171        2.48863105438443     
  6.126911131927084E-002   6.04821186109195        2.62887950610897     
   4.29496204428105        1.82544234662507        6.22996625982019     
  8.694274577036019E-002   1.64939627467767        6.44966737973598     
   4.30659702720478        5.93510558583979        6.21422737818388     
  0.197874898385459        6.18080824220655        6.48635326402173     
   4.15710229958216        1.50896748887248       0.516883506450693     
   4.58706834862074        7.81606750792108        2.70713725505088     
   2.24143331958088        1.45181271082245        2.62429246461156     
  0.420501568000896        2.15111810739921       0.477962588377995     
   7.75761805212490        8.06573172586118        2.23886857387313     
   6.20786793590989        2.27981505763996        2.12651127653153     
   3.65666326797143        6.47174371237310       0.465674323712860     
   3.73474089286382        3.92239817710926        2.04245611232783     
   2.40749303404366        6.15353201501011        3.19624234510455     
  0.537362508774321        5.73341354562216       0.469140480334909     
  0.227616520679782        4.03267024905527        2.62118421645758     
   5.78798741399707        5.57347974769620        1.48039727200127     
   4.43357469810372        2.43221680771346        4.17865154965155     
   4.32425291226703        7.97395185735962        5.97919187933958     
   2.40156534257034        1.89665050535082        6.31137202677867     
  0.268927248211518        1.41684743982842        4.42253145057230     
  0.565483882965473        7.94508754926116        6.84924740134578     
   6.16100144327481        1.68136050234817        6.48332112525070     
   4.75140011612423        5.43359845052563        4.19113355503509     
   4.28007719537856        4.02817742179585        6.32171119086941     
   2.15297823507958        5.90460472845164        5.84200059866563     
   7.77295768096184        6.33820215471923        4.32406944063995     
   8.01706645786533        3.73662951907803        6.21910898792110     
   6.21490536514109        6.23731507632895        6.47913909901163     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.709553225366     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.59529211305880       0.935763782999897       -1.00692922916780     
   1.14737084639481      -0.789712583977346       -1.05738433371421     
  0.343028311828539      -0.655929275741062      -0.562043927201921     
 -0.492398270352736       0.901558233988215        1.87006745712539     
  0.924914585461289      -0.717995122843445       -1.44326461523433     
  -1.21836627651966       0.739148920565907        1.05484083266368     
 -0.944824596795285       -1.12145220376404      -0.272176838435476     
 -0.356816631214011        1.55552175899827        1.13459023215319     
 -0.614861370508106        1.91616589197996       0.689195373456475     
   1.35883820277532      -0.189309142281764       -1.74660114337567     
  0.123440916662363       -5.25152485254467       -1.82456970157524     
  0.554635810088247      -0.719506993159937       -1.72751942632416     
  -1.59780586848467       6.410178270906608E-002  0.158818733515609     
   1.86583791909773        1.82368125459892       0.936900721697208     
 -0.147256118304344       0.996212299540583       0.377506865991083     
 -0.104033955499263       -2.09442702628070       4.585649648038396E-002
 -5.231792201569802E-002 -0.378737788588345      -0.227101933795862     
  0.330808990568295        2.57802145381040       0.470926275934158     
  0.667160345286708      -0.157567028620914      -0.469781675534768     
 -0.295114840048375      -0.838946633215632       0.734630782706068     
 -6.919298070915431E-002  -1.22175989297598      -0.604006194870691     
 -0.729519988598460      -0.805267930220498       0.643561923845803     
  0.515381904072905      -0.211897955701544       0.387948958540891     
 -0.326249695356281       0.307372355545047      -0.168620083581959     
 -0.376384746246116       0.659060110707952       -1.87616992715302     
 -0.303616278998745       0.996949430780555       0.633453755344642     
  0.283110454910341       0.237992453249843       0.778604137398384     
  0.573980571302135        2.38318360740605        2.21336141135780     
  0.466038781300768       -1.38342681797600      -3.759729155204985E-002
 -0.379228214017426      -0.172358890838364      -0.441887620997402     
 -0.145890961397007      -6.874760643564489E-003 -0.336187368086502     
  -1.49201389568727       0.437229240038192       0.883769407487467     
 -0.559843503252465        1.52809855769611      -0.399614945421866     
  0.701849641570951      -0.440239626187880      -0.425123460929841     
  0.124627774538148       0.909612216543429      -0.455900148753703     
  0.222074959688996      -0.319379293836594        1.30553069186020     
  0.617692928778707      -0.176523394092111       0.871674317131265     
  0.992039053231366       -1.25336913584915       0.240570909913593     
 -0.322814160274318      -0.187428660315156      -0.969644158505079     
  0.336337679050523       0.128602573859491       0.631636539232798     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.9801264590493       -21.2846874649876       -22.3487455346485     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.7168060768491       0.714820922027916        15.6118373463892     
**************************************************
     Configuration num.    558
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.576591583775578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05417103746054       3.069096104972892E-002 -0.164063157731698     
  3.977012340943003E-002   8.19299553743720       8.902056808750008E-002
 -1.606308603060181E-002 -1.650142898157462E-002   7.90613699326454     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.22627656278505        8.11236921121650       0.744746036741122     
   5.85289846965124        7.97825526127714       0.506926602757018     
   2.00233935573428        4.00128176338728       0.430236882416521     
   2.33253498232850        8.03632499146169        4.49643582134691     
   6.08060770433007        3.83046253561445       0.310963749874404     
   6.36438689171900        7.99823716696290        4.38798362622936     
   2.67742980381898        4.08602428769919        4.37690689404178     
   6.53702618556259        3.62399630359204        4.16913926659102     
   4.23681812597899        1.84892038790829        2.35068212094528     
  0.139036824036658        1.85654132997544        2.53876337692547     
   4.18007937578690        6.12312500839485        2.47871025611310     
  5.714090123863012E-002   6.09850971513778        2.59828202386972     
   4.29678583647134        1.84178605396039        6.23550694446295     
  7.724777943456476E-002   1.64253192290241        6.43112032955108     
   4.28679436060358        5.96744828107332        6.23257574529201     
  0.206756995278559        6.15806167843089        6.49812560448578     
   4.20646020478500        1.40209763062201       0.531668899375064     
   4.59183247312975        7.84333821864816        2.67773515484551     
   2.23520452509763        1.47882061976396        2.55656121089392     
  0.426893470710455        2.15636455269739       0.508222751142907     
   7.82314174431994        8.02777592497625        2.23549790850038     
   6.20249050199523        2.28643259387115        2.17341908673700     
   3.70433231858413        6.52336006443939       0.484765113204777     
   3.73987975775587        3.92061042500901        2.00016465059474     
   2.37849442269729        6.17242184024299        3.18976161113303     
  0.576519263042215        5.73044514896301       0.465874336949194     
  0.178961342108750        4.04198933465577        2.63261872484885     
   5.73282751747277        5.58652958766674        1.45925592176602     
   4.47296813971765        2.44091470225422        4.19417806383560     
   4.29472042337460        7.91116705568515        5.99266449629339     
   2.45870846379084        1.89136416293312        6.28441914626199     
  0.260548261775653        1.40719029272598        4.40669130058842     
  0.573083973475133        7.92583027369747        6.84051985115333     
   6.16506143542115        1.66240065352167        6.50793301596491     
   4.73842215834740        5.48497629649506        4.19359691371815     
   4.20921911668353        3.96881555451753        6.35518087439566     
   2.19535762113490        5.85466294772466        5.92760927091582     
   7.76982353726708        6.31477019606386        4.31736870366794     
   8.05238576491858        3.78187542454054        6.20539656492203     
   6.19748810796699        6.27977549418260        6.49676369124586     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.953478144162     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.55262309364910       0.775881003152646      -0.854800383824784     
   1.50938340830642       -1.12535441652740      -0.940090348653412     
  0.156582837955056      -0.756180802241966      -0.852351561395802     
 -0.491476173654379       0.665720303066098        1.57882563699310     
  0.966017111185985      -0.528359778080788       -1.11032449835989     
 -0.944291430987682       0.141999894351868       0.867875481882232     
 -0.885647975691888      -0.907299930983735       1.024563997134055E-002
 -7.546943649606583E-002   1.97646850276025        1.18756648832748     
 -0.239329209693565        1.66466736345947       0.683837746115118     
   1.46325402057268      -0.216127541225471       -2.03344031955130     
  1.493688050959315E-002  -4.06868639085085       -1.76652263678247     
  0.680909358468957       -1.40868391344203       -1.09326963561015     
  -1.22139463893447       3.325740381046861E-002  0.177541357295408     
   1.85889740908655        1.73040670893374        1.19126957266089     
 -0.170458589573856       0.140794663046395       0.439652502979556     
 -0.159903800657217       -2.11919188726165      -0.106966151231067     
 -0.537851439116468       0.429072790216311      -0.322698567682350     
  0.221836528928073        1.91424853184805       0.879849595694974     
  0.757997031416381      -0.224313674986149       0.125946472237977     
 -0.409438055854060      -0.791501356927901       0.428949167349594     
 -0.281851888718335      -0.627465263450328      -0.603957204724123     
 -0.728750262074809      -0.863904349363292       0.217779040415489     
  0.110377539934239      -0.366466786354706       0.271444944841528     
 -0.201973791223129       0.226703382716923       0.168974671060127     
 -0.149015255714540       0.543885917772308       -1.69097347234428     
 -0.557042095754954        1.14936461319244       0.808742688909380     
  0.360940118750449       0.398072717486536       0.623320611624401     
   1.07009201833581        1.81603258796098        2.07411273254725     
 -7.149727585746755E-002  -1.47217606176000      -0.308927745352324     
 -0.400960678064807       0.633801803436599      -0.612092677093341     
 -0.719548446391666      -0.177912997481490      -0.331363919520827     
  -1.35231225267739       0.432082580424263       0.986651301877984     
 -0.527130106242926        1.40884666601593      -0.591364802032245     
  0.503361637019536      -0.324248372180187      -0.548361749897539     
  0.113333995407402       0.483676655908842      -0.364554530278819     
  0.627350987394950       0.325483037764710        1.26037946455572     
  0.490126374339061       0.116097373842534       0.367252899376489     
  0.779427712661473      -0.783449819806676       0.149313362413987     
 -0.451291168368854      -9.814852536125826E-002 -0.846911105014809     
  0.458340997829171      -0.128269777488860       0.492307665108234     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.7941984028818       -28.9066507718590       -28.5079477371353     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.3371699313730       0.633267973205387        15.8980944122269     
**************************************************
     Configuration num.    559
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.576591583775578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06087450308968       3.172991326420241E-002 -0.163506862943325     
  3.981020806939101E-002   8.19983207066665       8.568210449475255E-002
 -1.606397676788626E-002 -1.650234402603877E-002   7.90657540783403     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.21608238188358        8.11873320229504       0.722943501236991     
   5.84165637300373        7.97895672921271       0.490125726001547     
   2.03138096234955        4.00932337519485       0.429167900893113     
   2.32176549817701        8.04995398231085        4.50286342119023     
   6.09892906706115        3.82394240693838       0.298645039762007     
   6.34633830747378        8.01170695730839        4.40426179577604     
   2.67371999881372        4.08829514263453        4.36333279345058     
   6.52518449127553        3.62516114665583        4.15582132443903     
   4.20696538986278        1.85729415580524        2.35145457293429     
  0.134199020458559        1.86358947531772        2.53577593773996     
   4.18251156573397        6.09953237190611        2.46282825887775     
  5.869105288365823E-002   6.14239478349425        2.55744320599293     
   4.29523224134597        1.85632770893538        6.24584822105490     
  7.651422137965996E-002   1.64339468420938        6.41773316815394     
   4.26672975914291        5.99983785619102        6.25419589502090     
  0.214551431591251        6.12633642768892        6.50629079060457     
   4.24503968694797        1.30044897121624       0.541690604440068     
   4.60299021743251        7.90006583019395        2.66355861633781     
   2.23313096830084        1.50846119593670        2.49368067469005     
  0.426999359880293        2.14981902836515       0.552067762408520     
   7.88306811781291        7.98672595292519        2.22685617164454     
   6.18972397144058        2.28035410916583        2.22403570945976     
   3.75778792940138        6.57204293546712       0.509088667966274     
   3.74667911412031        3.92194614490185        1.95982325177651     
   2.34454581731679        6.20003921186614        3.15829054863041     
  0.604469303891715        5.74514266815415       0.474867777723938     
  0.135086447174436        4.05327196418210        2.64988938252463     
   5.68281565400122        5.61878534477582        1.47087529297676     
   4.50888481904226        2.42764311921109        4.21277802986396     
   4.25588866285519        7.86174791620069        5.99644353286262     
   2.51075954200812        1.88694577962319        6.25193890288699     
  0.227140186759960        1.40747137963406        4.40429801446787     
  0.577427869020506        7.92390063055806        6.81959020743228     
   6.17056624491644        1.63922524869557        6.53067412782502     
   4.72789035559307        5.54311131688746        4.18901110404448     
   4.14159877840622        3.91115528656814        6.41317768068461     
   2.24595945888235        5.80865332110124        6.02196007487762     
   7.77630095776621        6.27872518557320        4.31497452957948     
  2.071083751735258E-002   3.79374412526063        6.35103242253867     
   6.18678264041982        6.31601101477704        6.52902893241637     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.045914708782     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.43750703439330       0.541942888183523      -0.718341373846777     
   2.11180138804937       -1.49502017500655      -0.709721752673940     
 -0.117899725382427      -0.753277372139591       -1.13096549090841     
 -0.512122455794017       0.424579241605578        1.23806732574842     
  0.914579229105334      -0.197211759145419      -0.662878644957276     
 -0.681183938463437      -0.412916265991125       0.676130196905607     
 -0.787416108982087      -0.576818451698706       0.325362103210099     
  0.229209422038027        2.31426357275416        1.25401059994278     
  0.211372803244942        1.10141151781901       0.520875868470620     
   1.38859479460754      -0.226433971329113       -2.07865133164623     
 -8.033859131263721E-002  -2.10078426083240       -1.56068759872099     
  0.791412151735542       -2.41801540515617      -0.340489698407006     
 -0.490525136443827      -1.017035148998651E-002  0.231222512137797     
   1.68319108772230        1.53466671560822        1.28042610823423     
 -4.989489166590913E-002 -0.654316801022503       0.537758327026404     
 -0.223262303302756       -1.80807973373716      -0.240633145186135     
  -1.28150218228753        1.57976824047554      -0.297776470895250     
 -3.784146507120082E-002  0.693222011533384        1.21266180677431     
  0.725023880240791      -0.193073073334352       0.636605505696563     
 -0.476090289604338      -0.576293267023873       3.424835836521500E-002
 -0.413662783513424       0.405018406741109      -0.566926062549835     
 -0.615674817380590      -0.797070958702150      -0.305626999963341     
 -0.462602431520338      -0.514897715169579       4.944373177131597E-002
 -3.767271155466049E-002  0.168131043663263       0.531970563678439     
  4.101909586468629E-002  0.312303361758822       -1.33305203039313     
 -0.669259801453052        1.10076238493590       0.909507475897648     
  0.468320918196078       0.389481511580184       0.379611630788518     
   1.88788325462044       0.818407877919013        1.63366448600214     
 -0.650386576008898       -1.32707515241965      -0.473403471963214     
 -0.382874510115977        1.38295699549874      -0.734745371247497     
  -1.59978456293722      -0.322588423510699      -0.342050255651233     
  -1.07747478412665       0.409237297789765       0.843041520909148     
 -0.422558560248503        1.01961757270817      -0.719452382670681     
  0.288887146966277      -0.105418996111564      -0.616080416693742     
  2.082030104985380E-002 -4.474073192380226E-002 -9.625916332578771E-002
   1.01526399812135       0.748892633520916        1.12022212526740     
  0.315190259282265       0.241380088285351      -0.173241360412266     
  0.520382392435932      -0.242397602907401      -2.049815205017012E-004
 -0.493326141667188       1.876848520425980E-002 -0.569487732405155     
  0.393758154713188      -0.413269858970915       0.259893509464736     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.3157721570726       -34.2293960593745       -33.8738914756646     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.9453414497178      -0.715601821383698        15.3588208215367     
**************************************************
     Configuration num.    560
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.576591583775578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06737818104576       3.098673061094884E-002 -0.158707955693375     
  3.983878014376681E-002   8.20476727309108       8.345242378410724E-002
 -1.606345499236344E-002 -1.650180801186689E-002   7.90631859362579     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.20246591692191        8.12162678790892       0.702380964061909     
   5.83541482348724        7.97261290894939       0.476450338552941     
   2.06076751365934        4.01486687130264       0.428037703818911     
   2.31047472533574        8.06323946717890        4.51231836590384     
   6.11851329232624        3.81645348377854       0.288947059867900     
   6.32703323397714        8.02101068500134        4.42556292949187     
   2.66763989283622        4.08866585771990        4.35194394096217     
   6.51386061717226        3.62691689339513        4.14982636136336     
   4.17887133511929        1.86986317540383        2.35384242850026     
  0.135046706502127        1.87076634862449        2.52471803621579     
   4.18248402174607        6.06406701165178        2.44726183933131     
  6.437754911185060E-002   6.17379253896356        2.51340215295806     
   4.29142287940140        1.86733891195581        6.25848494809697     
  8.334151121780485E-002   1.65176012140119        6.41090654653822     
   4.24716767939442        6.02949638680577        6.27966475708211     
  0.221107008727198        6.08520351732040        6.51213442447327     
   4.26711360418418        1.22313740925704       0.544965202956976     
   4.61931149524915        7.96588335232988        2.67491066070827     
   2.23635792849087        1.54076126997846        2.44437184890127     
  0.422349653893367        2.13485296367108       0.599829778827871     
   7.93620406834970        7.95374174344873        2.21801620925199     
   6.16905206350650        2.25890165510033        2.26741778412324     
   3.80537259894629        6.60368525172838       0.537772361436834     
   3.75846948857935        3.92323636382063        1.93098179037606     
   2.30865763292968        6.23048546506129        3.10834060599201     
  0.621566420164908        5.77777317187282       0.499453356659053     
  9.798264327029726E-002   4.06842290865462        2.66826362086694     
   5.65140441920120        5.66246677095890        1.50910360722257     
   4.53832785787100        2.39218546443207        4.23389887894780     
   4.20933604349751        7.83423672874346        5.99359126492332     
   2.54174227392346        1.87794243039886        6.21770911859221     
  0.175202652265308        1.41090658230082        4.41051589243799     
  0.572111561915067        7.93495650771774        6.79170239174302     
   6.18274072617837        1.61563511760309        6.54765201665106     
   4.71988586964789        5.59591516216712        4.17708243982314     
   4.08886544830771        3.85753697639427        6.49464316392443     
   2.30420451496003        5.76157521650924        6.11371312103938     
   7.78886605028935        6.24250747558887        4.31530108409269     
  3.609623304691361E-002   3.83119672499700        6.32185611887130     
   6.18127189471945        6.34488968195340        6.57212369870652     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.824999004202     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.23681154950070       0.283103630119116      -0.583272149312491     
   2.71463736031687       -1.68538156196900      -0.325094312096496     
 -0.387515609904664      -0.628933845988390       -1.29029093563555     
 -0.559211315122664       0.215559592483959       0.846594580965144     
  0.759314617661472       8.825939802111646E-002 -0.222787313432209     
 -0.481228320129380      -0.770432816367957       0.471247086483170     
 -0.662703590729841      -0.248357772896620       0.585512928535467     
  0.451307802716630        2.47178106498179        1.21791307269611     
  0.721034677628141       0.380398972856492       0.316027242063419     
   1.13494612519457      -0.248248460431539       -1.75167476382923     
 -0.507508306352372      -0.332906671769814       -1.21673666073875     
  0.870045111461585       -3.49160768308187       0.347481458780123     
  0.282938044511406      -0.148272162299527       0.303977236351478     
   1.43601004216852        1.29659085899002        1.22685345007767     
  0.268466137794924       -1.31800002207875       0.672668951946069     
 -0.325340047964540       -1.26564784802279      -0.374671390073789     
  -2.01781625565348        2.60523808637956      -0.257488419234481     
 -0.286820709011518      -0.183870710635821        1.35775779175768     
  0.609727737196874      -0.134792698110186        1.00151689104287     
 -0.494216813479333      -0.257667706785445      -0.453329046340616     
 -0.494100451583240        1.58370007943357      -0.542584393801115     
 -0.389140902380345      -0.579065919968469      -0.770570996080479     
  -1.09845292098103      -0.579847458031349      -0.242637559648751     
  9.292554233635809E-002  0.139819379189221       0.819150606132268     
  0.214418687002618       5.102770280835402E-002 -0.887791465294771     
 -0.637147637300579       0.834812577460583       0.794149832325886     
  0.568208747702681       0.217941288331688       0.115768009423751     
   2.97767206504722      -0.252855884567292        1.00137768167652     
  -1.11733849162323      -0.988927376964329      -0.485736050507803     
 -0.293769773754095        1.92777301412647      -0.760200791425059     
  -2.42054572696885      -0.394315059136834      -0.373045294958350     
 -0.738726050932353       0.440805434628543       0.521081314563809     
 -0.243210504427759       0.547546356503301      -0.747144492502795     
  6.838888234009084E-002  0.164060788911040      -0.632199611557202     
 -0.100433513033372      -0.573258570014961       0.350330777796637     
   1.33231192035631        1.01060254526923       0.906515843430494     
 -1.290363020797700E-002  0.289471166434371      -0.634195622512655     
  0.330366583531136       0.176030613313469      -6.495038204915958E-002
 -0.465388728493490       8.023618067549015E-002 -0.204044424055529     
  0.148002187024215      -0.709347012350344      -4.263023786480422E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.99528210247893       -35.8550508695579       -35.9260926517562     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.6368864012954       -2.09728853361517        13.8920916122107     
**************************************************
     Configuration num.    561
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.576591583775578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07225685794946       2.716846815160275E-002 -0.150491453947450     
  3.986476395168153E-002   8.20834025235834       7.921729520366144E-002
 -1.606429972581564E-002 -1.650267579709548E-002   7.90673436543609     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.18568495989634        8.12379520445618       0.679941328506406     
   5.83181315239318        7.95895368215163       0.462480326120282     
   2.08920556507509        4.01833397162416       0.424569977896597     
   2.29833308882280        8.07533183267653        4.52118788809844     
   6.13938041054057        3.80758492470415       0.281464315381917     
   6.30529326050201        8.02386689388939        4.44881601554557     
   2.65970538253613        4.08788821415627        4.34172642145717     
   6.50318838122720        3.63082592486743        4.14900644666410     
   4.15144283564890        1.88120712481496        2.35498999722363     
  0.138306042454078        1.88009999033836        2.50751277613447     
   4.17680774050602        6.02575871683058        2.42679418781236     
  7.492606338969245E-002   6.18843448907421        2.46964592288151     
   4.28509064071070        1.87485498254330        6.27688929891440     
  9.424611484098200E-002   1.66648146325647        6.40895375011203     
   4.22520701944775        6.05024929377124        6.30778897622305     
  0.225378831924711        6.03705360986928        6.51790671005537     
   4.25638150651107        1.18047619322349       0.537245851615838     
   4.63226168426487        8.03292499802833        2.71071649816421     
   2.24438720020303        1.56788098861276        2.41142729197860     
  0.413113836391953        2.11919661569386       0.646014646241867     
   7.97814493604344        7.94099110387376        2.20299110782467     
   6.14016158734498        2.22254168046203        2.30318372075592     
   3.84470087440519        6.61760550318229       0.562799245990975     
   3.77339534719971        3.92573853526262        1.91460177534869     
   2.27283993341835        6.25787647804836        3.04100379968053     
  0.622965597415912        5.82306940857677       0.535712364732954     
  6.464842775887382E-002   4.08868989986547        2.68837333296046     
   5.65200824563022        5.70230647202929        1.56905991505642     
   4.55533879643575        2.33620150562252        4.25674617799766     
   4.16133272393375        7.83021991780120        5.97905895239982     
   2.53735593201169        1.86408009667579        6.18198699390767     
  0.109484181819724        1.41864830695549        4.42484702587776     
  0.565220226465146        7.95574496551864        6.74734529970438     
   6.19993658071309        1.59515450319231        6.55579583243770     
   4.70552916675058        5.63809099882069        4.16470491889169     
   4.05277342192627        3.81661652923563        6.59172972303752     
   2.36202474632158        5.72297172119133        6.19749116663560     
   7.80881222720136        6.20723871156737        4.31548004200466     
  4.830599763299673E-002   3.86275143417187        6.28799523237448     
   6.17857224647027        6.35616807006832        6.62247634671449     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.645095114793     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.07359452562502       5.823831107514554E-002 -0.457168617444217     
   2.93720279672853       -1.44081480992992       0.199358314341220     
 -0.594890694041067      -0.440489748962401       -1.30844803579686     
 -0.637467548224199       8.684456326278479E-002  0.463421219421009     
  0.549317687600599       0.254633727537402       0.138222370000787     
 -0.294990757965701      -0.928479271777786       0.253561726464682     
 -0.562863179153123      -1.254456997091058E-002  0.746582634640555     
  0.496307169334120        2.39931146464424        1.08795478259089     
   1.24529034674620      -0.298922256894820       0.205535662740178     
  0.750632142888708      -0.376268168580589       -1.02302402025428     
  -1.09692546846939       0.769928144748058      -0.710231165001037     
  0.816023918196470       -3.85326673104929       0.910590248774255     
  0.499567519518615      -0.379802593600958       0.309232289893348     
   1.25371830590804        1.04714712164299        1.03270532115499     
  0.822076376646558       -1.57959126007261       0.792940168274533     
 -0.459059897355493      -0.618440634290883      -0.594150809777315     
  -2.22450894420384        2.99889673776621      -0.250049029483608     
 -0.509708854706680      -0.567204740455254        1.15380019456275     
  0.431593413170227      -4.385128250297295E-002   1.21865243480676     
 -0.460386374086381       8.719409542808100E-002  -1.10356200151831     
 -0.507194923141757        2.18746926207043      -0.469950638237945     
 -0.140366064606143      -0.206803345774550       -1.12984973938341     
  -1.56753382994986      -0.589721689732808      -0.510194727898398     
  0.164153733513624       8.617106475339799E-002   1.00937903081847     
  0.390526203465738      -0.185621534539564      -0.459887064940489     
 -0.462461876001584       0.391131840066384       0.401043289568226     
  0.675261174201450      -7.679703545102709E-002 -0.164162947357097     
   3.92450896172759      -0.980942403323213       0.380473798251229     
  -1.37319357236863      -0.500824585232128      -0.374027899229286     
 -0.108046316791128        2.01487876637309      -0.620125183850469     
  -2.56030007485213      -0.299423295702068      -0.380173784934182     
 -0.391303079481152       0.545051426089625       9.827302188169450E-002
 -5.044318114506617E-002  0.129120819272733      -0.609585112797969     
 -0.212746668071538       0.412006555816838      -0.543155379708167     
 -0.243289937653220       -1.00195126398567       0.777911142497631     
   1.55440779934476        1.09969744864201       0.673047899779969     
 -0.600422646224136       0.269163024583554      -0.970205515399754     
  0.187988410525182       0.449116699530495       6.981487320673964E-003
 -0.406285599617009       4.069106570130284E-002  0.169910126562496     
 -0.146089598444214      -0.944619225145863      -0.360265990538460     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.50513402313489       -40.6729659652275       -35.5210556219355     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.0474684247075       -1.96039410024741        11.7840295654443     
**************************************************
     Configuration num.    562
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.758982765007153E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07692877662793       2.112182003656487E-002 -0.139625599704721     
  3.989146980989162E-002   8.21197171860823       7.476606455255225E-002
 -1.606474891766843E-002 -1.650313724687040E-002   7.90695545448080     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.16681126214055        8.12585007971692       0.655423282849343     
   5.83308881279059        7.94134974380728       0.450805648824218     
   2.11843460299372        4.02198486182998       0.419060037474539     
   2.28574260418288        8.08701443928003        4.53120078948893     
   6.16102581139560        3.79866191379598       0.276865275621871     
   6.28221981840983        8.02432606543103        4.47469725860924     
   2.65200831699872        4.08547229250980        4.33364843630446     
   6.49201973282131        3.63861732698008        4.15225704456169     
   4.12867817476712        1.88997641430622        2.35747142240056     
  0.142963715982173        1.88945063910015        2.48471630859476     
   4.16770956518123        5.99084904011408        2.40710646662553     
  8.815176776451054E-002   6.18385673387054        2.42893296085507     
   4.28173365303099        1.88262710865618        6.30128006979634     
  0.107788204976053        1.68419146049673        6.41245460990088     
   4.20842557428721        6.06457720143063        6.34000532459416     
  0.227296418782773        5.98587902687187        6.52143742149985     
   4.21610717247986        1.18009612292769       0.526148641595359     
   4.63858270482606        8.09671784115633        2.76636163904752     
   2.25119923078657        1.59224050144259        2.39909802097252     
  0.397974948129417        2.10794248183105       0.676022775333686     
   8.01343972535309        7.95431849782442        2.18487531438158     
   6.11224478881457        2.18434232182292        2.32993811679747     
   3.87197608972740        6.61987338727468       0.583435035473326     
   3.79389115609621        3.92524391919604        1.91319987931932     
   2.24462538977072        6.28522776098627        2.96672194068572     
  0.613594668294266        5.87297799615892       0.578054615789986     
  3.934504686248263E-002   4.11098472899569        2.70292760013811     
   5.70383264325125        5.72868505036810        1.63748132762003     
   4.54607941276832        2.26783354719106        4.27751425303752     
   4.11110472929031        7.85310182527367        5.95639676965398     
   2.50063127711475        1.84479380951376        6.14169866311373     
  3.912049860618048E-002   1.42775582770306        4.43709189579053     
  0.556478108541505        7.98346930717807        6.69152498965782     
   6.21357641912081        1.57992273941224        6.55710104348049     
   4.68461935993267        5.66462367294967        4.16676670192990     
   4.04209628910630        3.78552445518947        6.69837238133148     
   2.41529014839279        5.68580943570345        6.26684586322688     
   7.83174882964007        6.17610716649448        4.31392438436298     
  5.385188580770726E-002   3.88368184624584        6.25720493872865     
   6.16974075040662        6.35379422795291        6.67184697856369     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.853481423437     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.04993917729102      -3.837825692748724E-002 -0.300191577466277     
   2.65512651056737      -0.782121959753433       0.787649467204947     
 -0.765930275079091      -0.309747922445891       -1.21143259113692     
 -0.788055138006406       0.100471344591990       0.105774266325692     
  0.388916086232160       0.335184772038885       0.430166831055155     
 -4.256178010531319E-002 -0.939525317902001       5.104210786653754E-002
 -0.544651688062251       7.766200163060927E-002  0.805321335804763     
  0.459024378871069        2.12240169600324       0.867133718417644     
   1.67467897311040      -0.867830212950658       0.166313452630677     
  0.328927572517888      -0.604926638506700      -4.235323202118917E-002
  -1.01559653836941        1.18824917656194      -0.396831981171769     
  0.510588842865060       -3.06163467158725        1.48821530701803     
 -4.979605064483624E-002 -0.696453748752983       0.160132355106911     
   1.12814221634324       0.834957028342127       0.682672019264852     
   1.44786296616235       -1.34254973122868       0.769293094722008     
 -0.582738002195765      -1.162905912964052E-002 -0.857249852774130     
  -1.76976290216441        2.66594568846966      -0.183776162973408     
 -0.738996381507365      -0.544207959405714       0.627154172584841     
  0.265630242616497       4.347395302040086E-002   1.26142071224716     
 -0.339319532052395       0.401844459786347       -1.82269560823556     
 -0.455425831112520        1.76904124105259      -0.371043492199124     
  2.618035869294249E-002  0.220871892302013       -1.32844640673852     
  -1.63174379028866      -0.640426849334766      -0.645128831873052     
  0.202814447711903      -5.223969328478430E-002   1.13705075194983     
  0.615397823562242      -0.437849445154428      -0.156761729407562     
 -0.172496528257087      -0.121167973600594      -0.296156396989186     
  0.787788626815405      -0.407571289682200      -0.387724316138933     
   3.72183052713496       -1.09302885501322       0.192794633197027     
  -1.32172295902134       0.110392881921150      -0.279518550920853     
  0.200435914650467        1.54889819580399      -0.252926001033487     
  -1.96493480296165       4.120917537419714E-002 -0.247277716213056     
 -0.103653554139853       0.715303484356219      -0.226628330244974     
  0.115044836517033      -0.208596057987698      -0.330878323535191     
 -0.427338235106736       0.576487788390128      -0.374478425406907     
 -0.432445591990938       -1.27522210472913       0.937886934739510     
   1.66428974827884        1.03922090169085       0.417781524818954     
  -1.37984413372748       0.214950565557161       -1.14917448954512     
  9.059799587699430E-002  0.572490718937770       0.135823714155045     
 -0.355629949044367      -8.901379795238637E-002  0.468226396813030     
 -0.328023439107524       -1.07973574745482      -0.637683789325036     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.1155406786495       -52.8225952152184       -34.0039876434228     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.9086100734260      -0.315391804117855        10.6606734023940     
**************************************************
     Configuration num.    563
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.758982765007153E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10912953380714      -9.186660087194630E-002 -0.282693891398686     
  3.814414911557557E-002   7.86151440968578       9.378443795076088E-002
 -1.645557780842102E-002 -1.690463140616133E-002   8.09931866210932     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.58075671567656        7.70329463680289        8.13618247649524     
   5.67779866438020        7.60180405020611        7.66861061478279     
   1.41499790436906        3.79566741647719        7.88897359405836     
   1.27456044872287        7.37711491910895        3.75520759103099     
   5.44051451394695        3.98024640686696        7.32901586257985     
   5.52923375694395        7.49671319976500        3.82177700035975     
   1.48255918965076        3.47528188557167        3.68702642286087     
   5.58319966259034        3.62611354921427        3.74739721468944     
   3.50849763341443        1.72752180092656        1.61480426703058     
   7.57154859393011        1.68397199132947        1.50778143706544     
   3.50014743925839        5.68498748993322        1.67543025154522     
   7.53888807799232        5.47946582794885        1.69521873002702     
   3.47711771075701        1.78314597550262        5.56746103597250     
   7.39171325160427        1.57598488066761        5.64145106044834     
   3.33986737013560        5.61349405724679        5.76287045873046     
   7.61032559114467        5.57699900007283        5.63522582850125     
   2.94028650116932        1.58114279576951        7.28105635912032     
   3.46807605629954      -3.783864356794928E-002   1.51461965626103     
   1.43076386019330        1.64185179855533        2.21662739290551     
   7.98180062830937        1.63862076456120        7.64135968462578     
   7.38149847706731        7.76725846333301        2.05129826084151     
   5.61292991922771        1.83576078317606        1.05359636894784     
   3.83871977687163        5.71517643585282        7.68869590711245     
   3.29512246118538        3.80121446404146        1.53217670883828     
   1.46520226621125        5.90464430959403        1.67878424110057     
   7.02245851441119        5.89986718502990        7.82119350710057     
   8.03411698470305        3.55482667301798        1.61551519399824     
   5.53070775492854        5.66609971936846        2.05660064059951     
   4.17128617447043        1.72197176493105        3.60536181712992     
   3.67023167771154        7.48507044104907        5.69632660499143     
   1.79482630797111        1.58130400372085        4.97245411292299     
   7.16890788715792        1.91975234982432        3.80973278168235     
   7.08941578422702        7.67333897930942        5.66202035673678     
   5.29926998140142        1.97317893521434        6.08728508297373     
   3.26632913972966        5.36881189590036        3.93118722886348     
   3.07516114625793        3.71562896346304        5.82402523930330     
   1.39676915163135        5.82810498610943        6.39299902504759     
   7.88986561772050        5.48626261851452        3.66808541591827     
   7.61746086003668        3.70371201904778        6.02449801313900     
   5.71039506317605        5.51175895731016        5.37369214781270     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.677539629127     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.821252920585545E-002  0.174674094185516       -1.13487434476175     
  -2.07787336618957        1.67147512156932       0.823611690282625     
  0.303508876973037      -0.647142604777686      -0.164795572876428     
   1.43343297788185        1.39098096214222       0.277485748253114     
  5.245651902851493E-002  -1.36854230607445        1.83383514402466     
 -0.728322429928002       0.344447166431078      -0.799670778827320     
  0.541492027296599       0.598935545562444       0.336233550022140     
 -0.448880981998592       0.194216793067150       -1.06089860937297     
  0.941376811301012        2.56324959843371       0.311067184440300     
 -0.737321884590232       0.725995008226882       0.281674772273223     
  0.683692582994274       0.230571316510649       0.477478102259785     
 -0.913961336014558        1.16249657805675      -0.662757105174229     
  0.142770214186617       -1.08618038564533       0.149191195438789     
   1.00265929334492        3.11231359824547        1.00233933016678     
  0.308168889925799       0.761681457313998       0.244820344042389     
 -3.183402928163111E-002  0.565283488657098       0.858585388084385     
 -0.495706014410419       0.235064930216168        2.24612692297175     
  0.120542500746353       -2.91917551253038       3.664324212931402E-002
  0.202707841052171       -1.11417791604232      -0.935814908255428     
  0.142953997044060       -1.13127176921510      -0.899601204700318     
  0.418945404545512      -0.726346900499686      -0.130748416352113     
  0.207646836474758       0.395995478278005       6.949890323656407E-002
 -6.868838534532357E-003  0.114469597590246       0.176822861680356     
 -0.154017486903453       -1.52429352656950       4.792392489742617E-002
 -0.126609732950954       0.236124003458401      -0.348690729041056     
   1.43383967045412       -1.42981546145617       0.334087171323754     
  -1.00640025816862       3.064783720035267E-002 -0.746626442910957     
 -9.293273380725228E-002 -0.620591441007617       0.337824311620029     
 -0.356702471331664       0.562878809696073       0.646424660081970     
  0.631739484118557       0.640312938272737      -0.712180350917129     
  -1.79094812669715      -0.716178792533205      -0.241870409783537     
  0.126698780103063      -7.850025945714947E-002 -0.345558867824489     
  0.815891866872650       -1.69263523732327      -0.380470013985454     
  0.775365941870015       0.208436198203062      -0.403590693108954     
 -0.507847989798119       0.839070108921167       -1.30031231523738     
  0.755197688137045      -0.342435680236726       0.311753327542675     
 -0.918597206442889       0.533968432553533      -7.684196471419429E-002
 -3.634372912924668E-002 -0.401901561724169      -5.604907634046451E-002
  7.376627284708357E-003 -0.671495053793405      -0.387013601522249     
 -0.578543535757211      -0.828415900079440      -1.471946900319269E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.3237236607813       -4.66022606420210       -15.5914668305322     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  8.656878820816057E-002  -9.33911005556013        18.4536119850082     
**************************************************
     Configuration num.    564
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.758982765007153E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09227099799556      -8.668578448861117E-002 -0.274518997838821     
  3.814344445808599E-002   7.86696972386185       0.107291651611471     
 -1.642454307168904E-002 -1.687274976752103E-002   8.08404358484830     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.56008355518417        7.71524399773072        8.12786538897166     
   5.66802766191328        7.62092927698969        7.66928580615314     
   1.42391992562168        3.78393651182175        7.86410424368127     
   1.27819407791521        7.38237508810119        3.74171293136801     
   5.42214218991861        3.99903604838127        7.31849007806361     
   5.50071419110784        7.53024306921410        3.82897650686500     
   1.45064288585546        3.49279376212221        3.67094081319143     
   5.56186942978549        3.61966184080002        3.76185936640328     
   3.52937619317584        1.72370447684266        1.60914475600910     
   7.55222453696994        1.67621548693556        1.51483679037096     
   3.54024179573462        5.69261247982722        1.71320721545761     
   7.49623235198981        5.49697629937390        1.71289533134915     
   3.43380354078948        1.76412494685108        5.53923904040839     
   7.38127473450899        1.56380395138471        5.62668212695191     
   3.31439935286335        5.61788760389051        5.74373603939564     
   7.64267231963635        5.57396136722830        5.61095239978309     
   3.01397900427249        1.56122549820385        7.26571680520284     
   3.50075356453709        7.81800221729520        1.70807353901842     
   1.41649459757205        1.62096158714489        2.21658604531760     
   7.96615582936708        1.63081274752874        7.57391428401142     
   7.34530841109091        7.76899552099720        2.09167835750439     
   5.58988879169667        1.85171749816752        1.08041867222897     
   3.84041058552301        5.73446608133900        7.72824750044875     
   3.20818952985232        3.82673233669402        1.53273715889436     
   1.46710918458687        5.89939178449173        1.69322223015673     
   7.02759516251454        5.85505468372542        7.77774905852411     
   8.03449020781610        3.56711845156725        1.60715863501172     
   5.62128292529505        5.66231995495550        2.06576335004733     
   4.16501853560311        1.69333080322233        3.53633842999077     
   3.72916337036514        7.49710575004554        5.68279461113132     
   1.84658155245351        1.56899860403407        4.96289962428073     
   7.14007210606800        1.92175377528389        3.79977347615785     
   7.08685055008154        7.65084458298768        5.65808419026975     
   5.31400417678711        2.00722121937026        6.00997515401785     
   3.19346277373848        5.41458027762829        3.90345202986192     
   3.04195266429255        3.73959461629176        5.78053860122734     
   1.33233695211515        5.82930134360950        6.39445148871667     
   7.86943275697690        5.47549323085383        3.71914121580268     
   7.56451328002764        3.72725489093210        5.97891952892063     
   5.68856632307710        5.52280753962930        5.37871615989428     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.560246640453     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.178614606814173      -6.813694943120946E-002 -0.791619453833803     
  -1.75286091451310        1.22179195397242       0.547345347844842     
  5.066692641510113E-002 -0.416334628604926       6.391386202766089E-002
   1.36250956234596        1.20436735279947       7.260286644376941E-002
  0.264543575781691       -1.41071719072655        1.58800926380009     
 -0.524263930487702       0.185099958643221      -0.627574193519220     
  0.616957033329394       0.582156802101390       0.140580622943005     
 -0.260540365112815       0.127928678429301      -0.797543819335402     
  0.706033675108629        2.43605968361241       0.230593412132400     
 -0.700432485199792       0.966552214513594       0.319920879371474     
  4.208312496504854E-002  0.249224591787071       0.258709621265347     
  2.225235528472158E-002  0.952871334358519      -0.873479945425932     
   2.65353129807428      -0.710939151586349       0.484094076594188     
  0.706894032660768        2.99718799597642       0.845087311758675     
  0.640306132470970        1.00755450910907       0.382271522756355     
  -1.74467912335649       0.618965488106879        1.26838663923092     
 -0.793102070517499       0.125055050906212        2.55886629380202     
  0.118389584484273       -2.85520622493930      -0.223284138210304     
  7.633218097981977E-002  -1.06663075179618      -0.975055407615404     
  0.228719239078200       -1.15213708469707      -0.667268302382303     
  0.533307321141888      -0.718560821883575      -0.373138186588968     
  0.342808120523688       0.331201888931186      -0.204384903471255     
 -0.166910067110386       0.195508618901842      -0.155424108541112     
  0.242031376337567       -1.74419999199443       0.113306208411990     
 -0.424656004768618       0.560317188616921      -0.422357687991786     
   1.07284934729817      -0.791624161773448       0.518641796654851     
  -1.11531407088323      -0.112827736297966      -0.793204624942600     
  -1.10372083401450      -0.709847453605897       0.398978404788165     
 -0.446613022837475       0.892151592265694        1.05932605722814     
  0.274057064415824       0.584819850917531      -0.550759173222679     
  -3.59061415230744      -0.910179852496522      -0.769657745857740     
  0.313001874212923      -0.142204539173980      -0.231862853934490     
  0.919883495672451       -1.22323871390947      -0.307648900710701     
  0.478353517667613       0.163882344286952      -0.265863765422517     
 -0.275069481356666       0.808208365129257       -1.19154630314958     
  0.647450102887234      -0.624635214960984       0.425352467641050     
  0.270278203759734       0.689376708577581       8.873150986142359E-002
  0.202077233767772      -0.363170598730048      -0.691529643297779     
  0.378640271676552      -0.991073327336775      -0.270712477026122     
 -0.434962457212173      -0.891535877465270      -0.138136200560516     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.3036925273958       -9.04510144830441       -10.1464225833877     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.429442482237698       -8.62737746195750        19.5203770994711     
**************************************************
     Configuration num.    565
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.758982765007153E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07617454518489      -8.127412257457514E-002 -0.265837734352769     
  3.815004645441202E-002   7.87284295649392       0.118192528644321     
 -1.639615443849963E-002 -1.684358644151143E-002   8.07007090097518     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.53818583999683        7.72870314471943        8.11776504216194     
   5.65597954213169        7.64316444556041        7.66973920569474     
   1.43257902613139        3.77313436961479        7.83990104870440     
   1.28520975558666        7.38901300542519        3.72607836607826     
   5.40497568462199        4.01566823172657        7.31019476006509     
   5.47284947404418        7.56467826682330        3.83306816323654     
   1.42013961328540        3.51029597105226        3.65226019426749     
   5.54257320575196        3.61495604685738        3.77548731355773     
   3.55212873028722        1.73177421459716        1.60650660189723     
   7.53178568807554        1.67284136817463        1.52245836850665     
   3.57945999947265        5.70240256967548        1.75105953417323     
   7.45383515731977        5.51858435537069        1.72840061312771     
   3.40487684011111        1.74033044052627        5.51187262743778     
   7.37033181717586        1.56706857461411        5.61599716158617     
   3.29115320523584        5.62786346502065        5.72252925530383     
   7.67099150768542        5.57105549130441        5.58952888371030     
   3.07484242730496        1.54277899124232        7.28726116377286     
   3.49786688426596        7.77130233848671        1.79973451728351     
   1.40602744426296        1.58612152213854        2.20317956443273     
   7.94979133168840        1.61468366132809        7.49512067189559     
   7.31590313288604        7.75167877067323        2.12499072974192     
   5.57071885431853        1.87384148734190        1.10665200671603     
   3.84238793867579        5.75744238757861        7.76728080257956     
   3.12440881659266        3.82092849720550        1.53816378918379     
   1.45855704673476        5.90480300579454        1.69891417704815     
   7.05669163073586        5.79970275887063        7.73753310213174     
   8.01322702984195        3.58392824906100        1.58326156290214     
   5.69331027452149        5.65348011925840        2.07857390338413     
   4.15938556637750        1.67795132712266        3.48161015583048     
   3.78813950780369        7.51139749923589        5.66553201783169     
   1.84376165176067        1.54660230647102        4.94131783411768     
   7.11079420707853        1.92792122806491        3.78281145299655     
   7.10056411084331        7.61017977536791        5.65086424947931     
   5.33257545846462        2.04140430940778        5.93030962801880     
   3.11862330140232        5.47251641932315        3.85997289805334     
   3.02026268477112        3.75587750594860        5.74455092251408     
   1.27269828126862        5.84359875239135        6.40003221762640     
   7.85201212542657        5.45638949813776        3.76545076927219     
   7.52160827254556        3.73821146871372        5.92831778979742     
   5.65909722380722        5.51470550137032        5.37889149284508     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.481942576858     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.442454604224249      -0.300352891059702      -0.476095161192772     
  -1.44326825512197       0.709739087677958       0.226061274591635     
 -8.726923038200142E-002 -0.222311685052772       0.249189961005129     
   1.34148619399561        1.08671663891008      -7.670394113177513E-002
  0.397278639973855       -1.35196956338781        1.34988471043993     
 -0.313610366724186      -2.000154153996598E-002 -0.463807374109247     
  0.726150513537166       0.412072849942947      -2.542661820735702E-002
 -0.138350990096997       0.132112715709976      -0.592642456769302     
  0.272937854749601        1.38351127244775      -4.330720572935438E-002
 -0.678424278261090       0.936774075847210       0.380695608307529     
 -0.705108942754781       9.934604983180632E-002  3.242182573376461E-002
   1.66832088057810       0.721271120497244       -1.23916687123653     
   3.84332327031674      -0.467290501283211       0.838711448684458     
  0.472477676314966        2.36843686669924       0.335545248558637     
  0.918370244561338        1.12862039555960       0.317620192344743     
  -3.68895102463691       0.518103112692194        1.69050909639102     
 -0.901430832301380       9.891215319948291E-002   2.32584528327657     
  0.278085925653901       -1.80150432135895      -0.401532806343489     
 -0.264195778909315      -0.830923402394628       -1.01053344280973     
  0.213470188931786       -1.03282648951910      -0.119532840366591     
  0.561857399453047      -0.472768803977412      -0.683035830014599     
  0.695284337556747       0.196108504758684      -0.479287588875773     
 -0.193076304031706       0.198195063658227      -0.389071978840899     
  0.633023402962049       -1.52030076918137       0.183228622560580     
 -0.696572569713091       0.672053655605020      -0.490490930506773     
  0.534724095514054      -0.158394820155228       0.588765424601667     
  -1.11382087219798      -0.296112579803047      -0.697084358355815     
  -2.55355375334533      -0.745865328453641       0.497227396888940     
 -0.569518869432678        1.12966829127452        1.42954093579291     
 -5.734363994183618E-002  0.335178179248362      -0.334086417957127     
  -4.21980746971478      -0.891131900422058      -0.812575708905149     
  0.500326745397976      -0.241908928110281      -0.162877371318807     
  0.955124327037805      -0.466393364309753      -0.232455275203102     
  0.173762137380751       3.025955005008961E-002 -3.699796304179782E-002
 -2.614996603938417E-002  0.639197087667818      -0.760816788755561     
  0.479752249153439      -0.480057790422747       0.474907111611647     
   1.84649832504268       0.737325149185166       0.313324467105175     
  0.385944371385728      -0.355993931797507       -1.25211845897080     
  0.716472101613300       -1.00368324460810      -0.212543684994016     
 -0.416044866936873      -0.869714664641550      -0.210208927087468     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.677755884897496       -19.2681783330720       -7.49989371818327     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.115344608880661       -7.25006387036629        20.4742039093751     
**************************************************
     Configuration num.    566
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.758982765007153E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03452356876195      -0.302254011201091       6.977597712335525E-002
  3.871974916977874E-002   7.99245714197559       0.124895904698489     
 -1.635284815986448E-002 -1.679909838352945E-002   8.04875585747686     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.27125949719548        7.48759449667881        7.29408142802347     
   5.35583730474558        7.60024845463816        6.94444760987713     
   1.49617909390215        3.33610374506027        6.71645940286093     
   1.00279365732499        7.67440576596778        2.98310448505858     
   5.74662992538472        3.45551832786815        7.29846346369986     
   5.32562640470362        7.58970037177252        3.25060852482894     
   1.22396499240340        3.72604722992175        2.81438336802804     
   5.10160761481527        3.55164161410801        3.27704166874388     
   3.14509413048416        1.53556334527534       0.864778177078405     
   7.22407293754588        1.28571075719145        1.17471456133280     
   3.58078661234588        5.56124371265900        1.25033674295654     
   7.31574775971307        5.50307643910993        1.06751404101037     
   3.23035362462150        1.34407612685999        4.93186788358756     
   7.38684345186011        1.33132006303981        5.14290095857845     
   3.21866766683915        5.49085404808239        5.05115054403442     
   7.37777591534115        5.19930605804098        5.26343293774893     
   3.72379228428976        2.08505541598619        6.95855274682232     
   3.93265300889141        7.61617060731541       0.853793313546556     
   1.20035759390950        1.41766673865197       0.584864220106026     
   6.88292123279843        1.17224708955967        7.27625626297702     
   7.44342574245216        7.45611023238547        1.34269113800420     
   5.33113830605081        2.12325313869167        1.55426418915668     
   2.72817760391122        5.01041961898859        6.96366215927358     
   3.10809584049096        3.65137029406140        1.55633977625899     
   1.26685935386409        6.06474780405435        1.20288018940078     
   7.40887690693217        5.65331348184047        7.22902765678397     
   7.65054908749542        3.34109742066996       0.898727665337463     
   5.43773493164748        5.31519700701323       0.839129865377815     
   3.02210705154636        1.05943170351343        2.96784648501008     
   3.46168095480468        7.50961149486386        5.40596764319025     
   1.37770858739123        1.32886783567029        5.47236918211926     
   7.66073910695007        1.12124948343477        3.08785759767226     
   7.19984526264502        7.44229477406234        5.07936617586595     
   5.15561063349383        1.50852248809162        4.90527377112401     
   3.74405258541192        5.78194996056487        3.22582104167670     
   2.93410065124646        3.52341731300448        4.37648864932730     
   1.37337592114498        5.83453625379947        5.11997689384288     
   7.25872325145130        5.12906427410629        3.03677370183241     
   7.46094028572004        3.23220330754109        5.51881332231638     
   5.27452425667955        4.94078291430000        5.36077202914343     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.467231977796     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.252076585908154       -1.03434380010874      -0.963122761001728     
 -0.501357750156518      -0.999436800140221       0.584649167501300     
 -0.438776174166425      -0.243234984126465        1.83409609865724     
   2.15458293153160       -1.50855198686419        1.57739514930153     
  -1.37541775508556      -0.594846895377033       0.243500614645186     
 -0.767570016032493       0.672629006367475      -0.447582405713004     
 -0.681342963770850       0.104293953608663      -0.714672185933051     
 -9.205702447748931E-003  0.155799910373013      -9.623855415915515E-002
   2.00556647584337       0.628329943006708        1.07394186136401     
  0.317369358378712        2.62258262094690       -1.08069334533628     
  -1.42199834860526       0.379083915272005       -1.21303593473646     
  0.929341354481796       -1.29468994887652        1.06177311901749     
  0.248080946053652        1.46859926353523       4.331347354138006E-002
 -0.369161445776287      -0.253380197798563       7.736696867080989E-002
  0.332447041122427      -0.342358466441122        1.42181837171678     
 -0.132376405453027        1.28492710458786      -0.939454319059101     
 -0.865122220562936       -1.07290751054647       0.580444400821825     
 -0.566569959076382      -0.551395575344955      -0.215767362521293     
  0.629079832558299       0.123300570191634       0.227261496847876     
  0.217282962034079       0.330123754145407      -0.265294894705779     
  -2.08654648919700      -0.960432004198163      -0.147578721306531     
  0.914664673376395       -2.03682352670711      -0.780103539404830     
   2.43433337143960        2.19862004246021       0.238523934347024     
  3.354773729958346E-002  0.324103472466047      -0.596009200303428     
  0.712109899940560      -0.520694729221719       0.483098759617478     
 -7.108434646991363E-002  8.225596975739363E-002 -0.243677310870556     
  0.266445470152492       6.847210345434634E-002 -0.171800750521152     
 -0.209796071807716      -6.304203587575721E-002  0.283242414993205     
 -0.100765044297368      -0.203695056393635       0.397505623405391     
  0.656238599957828       -1.15703095898351       0.496539023354477     
 -0.400796777899055      -0.332106388687786      -0.727124407422416     
 -0.881134952377538        2.57815819969555       7.389410815320126E-003
 -0.762842822969045      -0.738806788333680      -8.329569223561832E-002
  0.843308125318590      -0.417844931735540       -1.20831453575220     
 -4.118999062765861E-003  0.493047672066443      -0.356074303055682     
 -0.110372523702411      -0.143069055126400        1.41434153608739     
  -1.45944823391192      -0.107893804379552       -1.58661907503050     
 -0.125345924318839       0.305356623030722       0.587348581168551     
  0.344761892287935      -0.211896991959794      -0.901199417347917     
  3.234731382927849E-002  0.982636258710109       0.112448586076505     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.3769840129241       -17.6286402038044       -25.5892214349175     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.1160115361445        4.27811400363221       0.428888568608041     
**************************************************
     Configuration num.    567
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.808390965922727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04080662017090      -0.307581452946903       7.212022278129919E-002
  3.872043216414079E-002   7.99366526991360       0.127472145454471     
 -1.635447526715015E-002 -1.680076989267922E-002   8.04955670813987     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.26151590266052        7.47964158898089        7.29696151080744     
   5.35696517668280        7.59282593878046        6.94848621242671     
   1.50002206886346        3.32328902032178        6.71333919305727     
   1.01424482978130        7.66904057245130        3.00660262018105     
   5.76107591711105        3.45586744245629        7.31412983422732     
   5.34229898720985        7.59486912799326        3.24872576097136     
   1.22139822893204        3.74353719974066        2.81478409540276     
   5.09199698520243        3.56422571386266        3.27667816949425     
   3.15691755190449        1.52254807541711       0.861245215697421     
   7.22118222324471        1.28227741094038        1.20869661248450     
   3.58493041319119        5.55576266963768        1.23017169093524     
   7.32893843487474        5.53166638471060        1.07643859963230     
   3.22651794136079        1.34229866707029        4.88097769263591     
   7.36130322497810        1.35088628382606        5.20127418815949     
   3.21802086828300        5.49359513905162        5.04302678327982     
   7.38715171447331        5.19889847197668        5.25105229898989     
   3.70028854440313        2.11389193454372        7.01624214206771     
   3.95218729332178        7.62855460436637       0.869076408402076     
   1.21500147007770        1.39611486991216       0.597361652270435     
   6.92527459505831        1.12012136415879        7.20537094747567     
   7.45304293097595        7.51730770824134        1.35103947457410     
   5.39428123119494        2.14338925674579        1.50295673011567     
   2.70300081715851        5.00308141751986        7.02698775537092     
   3.11710532845914        3.62474309738730        1.55916078501588     
   1.26956949184982        6.05986051551107        1.13033002579051     
   7.40055656725698        5.65058705348916        7.22651398518025     
   7.67946685484010        3.35818257750628       0.884197909992182     
   5.45983848623255        5.30340056791659       0.879819771365041     
   3.00674449356692        1.03520693571731        2.97708834300089     
   3.45445715691365        7.38595216624730        5.42122582047291     
   1.33461131280433        1.30626492323461        5.43927701762396     
   7.69647192705703        1.15786805428666        3.03632466338744     
   7.19082671459091        7.45756002911616        5.09629884259254     
   5.18628633024665        1.52814647191657        4.89800527127756     
   3.73363932838800        5.80757273639561        3.18740170182935     
   2.88282131606739        3.53078442048820        4.40181457503760     
   1.42053542426687        5.85152372846338        5.10061930195810     
   7.26765875400683        5.13604038669149        3.05220167340204     
   7.46853050192233        3.20128474216511        5.58120328299089     
   5.27782434774984        4.90475165217623        5.30660591928927     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.348431668441     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.317078135533330      -0.923129802624672       -1.22834524842684     
 -0.575656049597077       -1.09004085287689       0.495425231902968     
 -0.268374389996303      -0.322993246962424        1.89236896046184     
   1.90245871528700       -1.26605083718091        1.38967903217338     
  -1.36976154660728      -0.515567435632516       0.243246773658841     
 -0.843908225676561       0.407654423893850      -0.330577569018300     
 -0.693360752265701      -9.179573555478659E-003 -0.843192188943184     
 -0.108701801133345       0.200974654604557      -0.148004477359366     
   1.89998086946411       0.689731319169130        1.01970608243002     
  0.678618282696504        3.65556217148864       -1.90350005527492     
  -1.42553815235605       0.273797830857095       -1.31952589928468     
  0.802594691320928       -1.47745489387523       0.796306259411515     
 -3.929918337725517E-002  0.860336797219447       0.858163559947679     
 -0.150311732775901      -0.849344556485631      -0.291026735980797     
  0.488250314369615      -0.442196905596101        1.34872163846706     
 -0.170491307185959        1.09461161402978      -0.791384904302346     
 -0.583339759686857       -1.29450944319046       0.557277598092806     
 -0.521650956155132      -0.428063427707496      -0.255071032410097     
  0.259435424954552       0.258793338211375       0.251319622148926     
  0.127635632764929       0.582547249987941       0.303434962280831     
  -2.03638630553211       -1.80583085508206      -2.841160007604867E-002
   1.00658549801607       -2.24604807541299      -0.463189171743625     
   2.54977864397403        2.30508966552417       1.909440251967298E-002
  9.355915780686049E-002  0.265094229006027      -0.434391487281353     
  0.499539467354883      -0.235358070334800        1.17322696393418     
 -0.187797714977865       0.144577800993808      -0.323719669232710     
  0.234418228498991      -0.530083248988853      -0.122803849085211     
 -0.382721309327164      -3.192097364588077E-003  0.199800175990413     
  0.116005859529325      -0.109393061516658      -0.319323393441866     
   1.02744002495815      -0.290648244113931       0.415953736839626     
 -8.620666582011764E-002 -0.203142292807244      -0.800702117866529     
 -0.807682951507071        2.31953600635639       0.818845418486658     
 -0.771169674711743      -0.550972003999062      -0.429939654969610     
  0.570580369027399      -0.540905630675544       -1.12518192641891     
 -4.772184916514734E-002  0.269257590519309      -1.627408519352690E-002
  0.240612947499074       0.366817886811035        1.18709535927417     
  -1.87979439988801      -0.150241085863953       -1.57174812827919     
  1.194130451720565E-002  0.356347477397278       0.613703525417955     
  0.284513687060664       0.259500054443467       -1.12519481416722     
 -0.162894957523100       0.984369389909459       0.304242052065597     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.7278509822737       -16.0678516526936       -23.5031746012042     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.9778812934360        3.35332822088344        3.22756697067060     
**************************************************
     Configuration num.    568
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.808390965922727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96751834379970      -0.129389393599700      -1.654640987268163E-002
  3.857207891090257E-002   7.90037093551284      -2.417498906897826E-002
 -1.614903500458572E-002 -1.658972340408435E-002   7.94844046829379     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.37830978321104        7.39894964025159        6.83836862196361     
   5.26285121219864        7.27375341206060        6.90787558164041     
   1.57514867285300        3.18931604298177        6.94435761789300     
   1.38037539798074        7.74904562069015        3.24445917925132     
   5.58846101447669        3.30103202845785        6.85396044287924     
   5.05682152897161        7.73703299499471        2.71094442209300     
   1.19859291262358        3.93676620396078        2.95351919031486     
   5.13494085439005        3.63802328718862        2.88563170401027     
   3.27944413671816        1.66382327361594        1.06656071742565     
   7.19881698083212        1.41705529786184       0.893442931589463     
   3.24768474026299        5.67484145629903       0.883335239059820     
   7.25374998760188        5.63341429953307       0.976818830318463     
   3.49553339805842        1.61339041397994        4.99720853783079     
   7.30557040636620        1.65713742550188        4.74241185847282     
   3.19883826732594        5.50341252466473        4.98316474234333     
   7.35495704033946        5.59173007791205        5.02726291168185     
   3.55036322166761        2.01110161807180        7.04579468984546     
   3.60419169606676        7.77187404123285       0.621071975941943     
   1.38006407769774        1.22921545008058       0.311820430455452     
   6.85005791987188        1.16867892712911        6.89145570627630     
   7.08235026692559        7.56493520200716        1.40671085590514     
   5.23271073307387        2.06206069361615        1.21018420029266     
   2.75655450724346        5.30185796474787        6.91794472863757     
   3.08123663218908        3.53063344221001        1.51930090890503     
   1.13734770629426        5.94989201419118        1.19195281895706     
   7.43732743108276        5.75561783415270        7.02270523688796     
   7.33103542469500        3.27405468422210       0.531077857423394     
   5.22723922845711        5.37697984592861       0.828598887285899     
   3.26838975010730        1.55302399138692        2.96351486037095     
   3.46460503308194        7.48841501831557        5.34657467759568     
   1.48939402742524        1.44410370584122        5.24396046755522     
  0.348079532478839        1.97849938852758        2.56244397929435     
   7.26904564983247        7.70199717594391        4.58772487162380     
   5.32567322124593        1.89568441538700        4.57600346779928     
   3.40989313860582        6.08593439358945        2.88720264127112     
   3.15040061262780        3.60084780607403        4.66810286422019     
   1.36327407489628        5.91687030348254        4.64853667569082     
   7.15090442883443        5.12995536921217        2.76735359246471     
   7.52551562231297        3.57727876323392        5.20703764997535     
   5.34376547614270        5.14717796684833        5.17417180118360     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.943248261290     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.280695523616133      -0.106425966210156       0.540357094558771     
  0.879752522444293      -0.105211226762869      -0.479799018033144     
  -1.79953477999261        1.03701969713447      -0.132352920032284     
 -0.462829840452354       0.545520905841583       -2.08494503773508     
  0.247518956143445        1.04545225463584       0.433655566665950     
   1.05138224776377      -0.832918025783485       0.994767363479145     
  0.520934668816784       0.412727785789297      -4.014162689216180E-002
 -0.295173405238576        1.59551644013147       0.270983654917446     
 -4.511199255226891E-002   1.03949621052970       -1.29489317944707     
   1.95744409128403        1.71877156580677      -0.109345383602236     
 -0.778220308417624      -0.754865659811878       0.938484551642534     
 -4.764918440225788E-002 -0.661352388638351       1.871784466832024E-002
  -1.71071102014083       0.380692953155203       4.544115914922831E-002
  0.721986645249026       0.245435818275242       0.960039839183461     
   1.83585168610431      -0.104568799326263      -0.203466484716007     
  -1.17616300891749      -0.798190407686696      -0.971686374384206     
  0.950049817528967      -6.733376140949726E-002 -2.831951806549051E-002
  0.552158296141602       -1.34418003066668       0.347906012075341     
  0.621676500160734        1.18328580081220        1.24470136983383     
 -0.366846311810146      -0.328641721802804       0.462013897463172     
 -0.980290850484018      -0.385150673626156      -0.146914927838894     
 -0.569273942205796       -1.61682894775956       0.179433356069394     
   1.01458316088923       0.304161611938627       0.421924289354126     
 -0.665687299838051       0.904186031885796       -1.36485279805572     
   1.70066824165193      -0.154917534977087       0.144114367271725     
 -0.632185154931994       0.711340101851917      -0.410515099201483     
  0.957147593166943       0.758087631227283      -0.327856968345662     
  4.343006063459146E-002  0.466331568352348      -0.731207083871384     
 -0.230323103512384       -1.91384586704516      -0.301816198925641     
  0.681811244903556      -0.117629096256288      -0.429221220985910     
 -0.476701439973133      -3.285120558918381E-002 -0.298222947957362     
  -2.01501144836046       -1.16253228837213       0.989232001646321     
 -0.459722324977898       -1.35628841624814      -0.467467729886399     
  0.956622941383099      -0.533159380666032      -1.116225185410243E-002
  0.182337638089709      -0.512575088734147       0.193266170636233     
 -0.455316985274670       0.895578463265532       3.353706252014242E-002
 -0.944671182762989      -0.595393782080427       0.606869783424406     
 -0.625964267174536      -2.060179729923592E-002   1.14297873651258     
  0.634977692402219       -1.05585251131731      -0.305992031956082     
 -0.481124909364053        1.30699884443418       0.161611402751115     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.40235919128874        27.3123138300504        12.5238726926973     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.16321275505613        1.52802094222927       -5.78249706855753     
**************************************************
     Configuration num.    569
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.808390965922727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96534091309803      -0.125572555330007      -2.428556892391575E-002
  3.859751746608704E-002   7.90362792822121      -2.890258108421931E-002
 -1.614993512152530E-002 -1.659064808417232E-002   7.94888349946625     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.38984992773493        7.40282271722610        6.83180810515459     
   5.26907540489829        7.27986977634779        6.89876906681588     
   1.55667254099338        3.22281042437829        6.94346387856527     
   1.38081485064769        7.77234841380451        3.23268324245247     
   5.58488075813151        3.29549873092289        6.82700273730983     
   5.04028364232435        7.74556481104726        2.71014719285227     
   1.19229835330767        3.92684802576926        2.97024897980848     
   5.14766737534314        3.63421480765106        2.87535912262386     
   3.26847247900603        1.67879064984815        1.08571163975861     
   7.16820029265820        1.45750693595982       0.903229650783144     
   3.26407409871977        5.71166014737561       0.879467381041746     
   7.25539537111521        5.63219966876847       0.969820237728555     
   3.47927789904642        1.62904959708715        4.98033591502232     
   7.32045857516233        1.61047156067089        4.76097981021171     
   3.22290069416348        5.51277884580833        4.98669608630701     
   7.36375234485993        5.62227929999053        4.98646120577127     
   3.52148261342350        2.06133564277998        7.00762892400318     
   3.57950510199816        7.80992731887501       0.575245657406159     
   1.41045159086603        1.25259886302674       0.325513663882148     
   6.77716695877428        1.07719769147853        6.85899687923098     
   7.03684629326158        7.53838927115191        1.35927644191392     
   5.28815371705381        2.02357895586364        1.24705982081057     
   2.74126308524220        5.32387971957825        6.95895266724971     
   3.09530648922182        3.53812105844977        1.55668164300833     
   1.10921639575982        5.93286083722352        1.14743823875137     
   7.49120719744428        5.74361999657415        7.06127757283204     
   7.31295069488886        3.30245979900225       0.500237537588605     
   5.27526246750958        5.30849782269611       0.789644717578456     
   3.31069365297498        1.55009549573547        2.99667308492440     
   3.43986488598509        7.43771174538861        5.33625893162378     
   1.44395400236584        1.47768541842605        5.24640941892035     
  0.373501590135363        1.97349498727141        2.52702249337716     
   7.20474740690601        7.67479850426710        4.60348896366852     
   5.34685996293574        1.92704395837366        4.54730934575544     
   3.44259155896354        6.08653163098134        2.93967361642447     
   3.16339941860017        3.54964739120231        4.69797086423112     
   1.37533549285217        5.89878051228280        4.58105728431990     
   7.13028736918630        5.14702881411782        2.78306242081101     
   7.60821397735573        3.53824450354535        5.20886710136880     
   5.38129903255292        5.14868002607963        5.18008700789449     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.611595959635     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.381864330563505       0.119613921446442       0.824586973487860     
  0.796624177117493      -0.480241862033153      -0.396861197401608     
  -1.68671430410793        1.06562801113003      -5.393829539597293E-002
 -0.364617995017606       0.284774598339548       -1.95867699362104     
  0.111459870620754        1.12346764468543       0.283214348437430     
   1.37388881735516      -0.762282701408472        1.02967551032796     
  0.657120625416831       0.615182281401198       1.789234776754373E-002
 -0.313291714096372        1.73840385580071       0.314053404382048     
 -0.328054731837884        1.23648474086715       -1.47903450866603     
   1.94587682772238       0.828825848030387      -0.329601753538897     
 -0.610567665628235       -1.02887772216273        1.05919862118441     
 -0.304178244390426      -0.673554185257295       0.111919694406706     
  -1.26470445974904       0.432861479196817       0.331660248999637     
  0.502283349748523       0.734324283866425        1.12499956717210     
   1.48461996307839      -0.532610218010474      -0.242001788122345     
  -1.12493723712029       -1.15898459579151      -0.593256562094704     
   1.25458771210494      -0.369397295610201      -0.233095050543343     
  0.697850014469264       -1.77816818565450       0.589215651887561     
 -0.178751885888973       0.908063698777539       0.856438837435787     
  0.128832550923750       0.585094540236425       0.856291044733713     
 -0.738491765900935       0.309654056045711      -0.136493031915913     
 -0.327936834876856       -1.55646644146608       6.007201970574076E-002
   1.11873601144500       0.242576780658528      -0.158349502951151     
 -0.612431619957229       0.773948817986478       -1.39158030143990     
   2.06081601288443       4.619571753764399E-003  0.732442577462021     
 -0.798989185147705       0.680036761334103       -1.30788391339768     
   1.13561619668473       0.319371520734415      -0.198848997977647     
 -0.406272609996938       0.711028616216291      -0.642787784649246     
 -0.577920477543842       -2.10019820263757       1.048561378460694E-002
  0.679848387261707       0.544681534697797      -0.372188533548429     
 -0.503514707066317      -0.559024979694585      -0.552619963808486     
  -2.10433399346211       -1.27032233818997       0.999162399336742     
 -0.137744640377989       -1.31562460318839      -0.755787535191962     
  0.942871837014685      -0.785283563689031       0.240949911028904     
  7.844259754101546E-002 -0.517117872980068      -0.353823031600888     
 -0.474098430296271        1.71177470364215      -6.326039501094431E-002
  -1.03908253830587      -0.394486389776970       0.932554456542745     
 -0.410860938260604      -5.610421582025669E-002  0.953856665963576     
  0.210692947694216      -0.814351060736071      -0.316254954330311     
 -0.504134291951296        1.19186365369609       0.199091991415120     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.0960509054057        22.6039316510330        16.2697911619612     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.94343740261857        1.93708065258401       -3.79459777770743     
**************************************************
     Configuration num.    570
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.808390965922727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96408902014212      -0.122356390293523      -3.193414306805083E-002
  3.862748456992659E-002   7.90829358071896      -3.247251743908774E-002
 -1.615394459171011E-002 -1.659476696813064E-002   7.95085693224607     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.39982325327375        7.40700782461917        6.82794869339766     
   5.27852765089362        7.28522614526584        6.89256133752713     
   1.53626658854706        3.25856651114775        6.94522335866321     
   1.38104352852785        7.79681420351473        3.21738257012991     
   5.58146637472136        3.29215445657913        6.80184137331203     
   5.02713060752552        7.75412548018923        2.71237088750137     
   1.18773595710555        3.91935386953391        2.98887451533528     
   5.16105287078989        3.63387706534618        2.86642180932858     
   3.25744743974240        1.69899483521979        1.09915982918156     
   7.14612626794065        1.50375148010094       0.912611747540213     
   3.27618728539786        5.74500263618735       0.883421491837133     
   7.25635577094981        5.62937106954929       0.962773676004766     
   3.46049345370278        1.64584428823892        4.96685745287911     
   7.33988685469311        1.56516493168594        4.78344539959198     
   3.25736525821907        5.51932678430136        4.99058263620713     
   7.37058822945216        5.65054540337200        4.94889398164263     
   3.51168577962858        2.10131132099442        6.96711190945940     
   3.56821468119840        7.82313957682886       0.540960789629805     
   1.43238388687224        1.29127152235938       0.350482890394409     
   6.71173858795400       0.990466377980480        6.84658086621144     
   6.97702499322414        7.51757586651715        1.31452092421551     
   5.34733324675191        1.96144853954900        1.29381021193309     
   2.74087134289136        5.34944425557899        6.99874167468639     
   3.09659805683676        3.55698122515292        1.57142694925138     
   1.10881861502894        5.92175782671887        1.11851906023622     
   7.53498112293412        5.74402834764052        7.08254483370757     
   7.31921418362680        3.34036448731353       0.476454012073247     
   5.32889346789687        5.24813895778373       0.736875068272154     
   3.34710995023020        1.51555849387247        3.03251399554460     
   3.42769721378714        7.39818480154666        5.32554995944838     
   1.39361702415131        1.50218557959631        5.24496069701827     
  0.370740205611255        1.95209598722801        2.50774044271479     
   7.14236987811032        7.63059768318615        4.60989220916262     
   5.38151450660853        1.94420698659620        4.52177039456082     
   3.48097321263064        6.08141519418738        2.98452761497238     
   3.16927807355790        3.51672090382865        4.73348757344263     
   1.36523425388493        5.88101989349810        4.53066152591764     
   7.09806717967685        5.15912057543745        2.81238899953846     
   7.69356687602907        3.48576927716600        5.20915019450238     
   5.40678655649918        5.16516917464320        5.19359303014551     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.400812432432     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.373583827752115       0.355022458429352        1.10924515584334     
  0.446534479921745       -1.05550974345931      -0.279310848917950     
  -1.39877608699779        1.03803592520356       7.147255827558228E-002
 -0.292088778995026      -7.203535173355248E-002  -1.80034106350608     
  3.567956298753720E-002   1.18461718551273       0.128707727795383     
   1.80555937536630      -0.800697733592828        1.09970926643608     
  0.638617555106609       0.618757949672126      -1.939747798120220E-002
 -0.346470859399451        1.79313019145242       0.346500476424073     
 -0.462438770505242       0.891203063482048       -1.51564150334032     
   2.20059919543395      -9.651068218298828E-002 -0.483585150775405     
 -0.463132353174731       -1.18911718813812        1.10475580126488     
 -0.347456223766008      -0.649959596662503       0.168697914213817     
 -0.789045465299349       0.322404792507249       0.691631071951134     
  0.203489250711739       0.883575669197210        1.08707142332020     
  0.998702104875154      -0.747897752812749      -0.249789090446242     
  -1.11674135279617       -1.42729918619160      -0.389106886388032     
   1.38966641731727      -0.599627885100097      -0.499373360126896     
  0.609926449074861       -1.65681881326363       0.821511562392532     
 -0.760749361128274       0.559810574748930       0.311824489403736     
  0.825966385212026        1.69018210481558       0.976374705232034     
 -0.384797115874671       0.725232849426396      -9.867162916354180E-002
 -0.432405692199355       -1.06354814823718      -2.561867449981678E-002
   1.12823051225861       0.123895640367902      -0.656405336139894     
 -0.456516583323622       0.514977686285491       -1.22315439987932     
   1.99942602709991       0.141274157724271        1.22809259527449     
 -0.844750514083590       0.588357154275970       -1.81314333476038     
   1.05620559120457      -0.148601613433059      -2.976574454018347E-002
 -0.828840397697398       0.763916296713593      -0.459460196587643     
 -0.919552305772720       -1.74087936653651       0.198526758101826     
  0.545897105759444        1.10993887447770      -0.308689630848577     
 -0.451681537354952       -1.07480158939551      -0.651981507247160     
  -2.04283479959400       -1.03683457142752        1.09242224369153     
  0.157149389500568      -0.862544031916460      -0.887411301305647     
  0.939406081284457      -0.827010861537130       0.415406027790768     
 -7.193453071197245E-002 -0.645754945990199      -0.736790869968411     
 -0.452802815946301        2.22569492697468      -0.336094495493729     
 -0.874189158248414      -0.153353854744729        1.13400425283630     
 -0.145515477419038      -0.113992355942409       0.590431838530575     
 -0.321170347811068      -0.455872853035965      -0.310150178178319     
 -0.428774274622437       0.906283352952249       0.188490278694571     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.8150620919037        19.7924339386457        18.2934908691311     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.26184280258694        1.59645731463410       -2.40635091846417     
**************************************************
     Configuration num.    571
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.808390965922727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96406526659001      -0.121154423202309      -3.937532450193656E-002
  3.866380589833152E-002   7.91429430089569      -3.596541657339594E-002
 -1.616298544837632E-002 -1.660405453926069E-002   7.95530677775901     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.40912629652888        7.41177879924521        6.82770059877300     
   5.29155695448955        7.28938880227738        6.88941696117756     
   1.51422548576696        3.29560072444117        6.95154213565265     
   1.38207735389024        7.82167320397412        3.19995173883284     
   5.57858145577961        3.29185016495994        6.77938563925087     
   5.01711874851275        7.76405282278692        2.71852331077866     
   1.18477591346626        3.91238246142485        3.00765372443142     
   5.17517736208136        3.63695100548673        2.85954349540139     
   3.24660976152528        1.72008470927586        1.10527220316149     
   7.13661925565963        1.55166823701305       0.921532442107104     
   3.28777114294866        5.77324712150963       0.894879551962908     
   7.25557018317244        5.62328344976465       0.955605976902819     
   3.43963100252547        1.66139263721660        4.95825417099754     
   7.36270210318674        1.52503952611302        4.81005169877977     
   3.29783549300375        5.52106815096014        4.99613000016179     
   7.37545606301205        5.67234999077562        4.91239514025230     
   3.52295429726976        2.13775555389947        6.91901421739680     
   3.56570500281106        7.81125679054322       0.518854892842212     
   1.44837775794989        1.34001171984915       0.381665057551848     
   6.66089770163550       0.919710735422321        6.85631849678675     
   6.91611888403515        7.51076833363461        1.26986801571252     
   5.39373913783628        1.87978225035115        1.34057738226583     
   2.75546090350517        5.37474904673881        7.03389744229319     
   3.09320146638295        3.58684209811827        1.56978204551546     
   1.13668203611921        5.91262575713429        1.10932062122230     
   7.56273093536235        5.74961660280504        7.08031555159680     
   7.34086455650774        3.37993880222060       0.458556700528401     
   5.37937893098868        5.19503803412791       0.680807917436253     
   3.36767544887341        1.45679117036505        3.06980604911802     
   3.42818109995609        7.37567298076349        5.31321380570337     
   1.34394051594737        1.50786652658425        5.23775770692802     
  0.343603137702016        1.91654547993582        2.51077224714603     
   7.08219015721908        7.57322967606898        4.60916720510619     
   5.42822931405289        1.94809882191134        4.50386298029005     
   3.52132595283827        6.06393607628221        3.01998912689740     
   3.16416946716894        3.50697643996648        4.76840981803364     
   1.33645422637255        5.86472077835135        4.49544685313710     
   7.06454006529361        5.17024088446448        2.84279751996754     
   7.77176843586417        3.42357810957409        5.21037372761843     
   5.42722654058004        5.18930443817289        5.21150485710772     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.275098176062     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.299234810654593       0.440241911976511        1.30032608989920     
 -6.668768167010315E-002  -1.75800839010390      -0.170306504407641     
 -0.947721355638155       0.992166015743991       0.176850414548644     
 -0.274730529753935      -0.498675593691932       -1.64983878223602     
  6.961087900035143E-002   1.21847508905879       4.286718118373320E-003
   2.34761405092681       -1.04928024042060        1.19602693107792     
  0.568164495711638       0.524977283359538      -0.141397486264350     
 -0.386388147232925        1.68414851267156       0.342713832070569     
 -0.413536660277676       0.378884884976986       -1.53240850605021     
   2.63145005055791      -0.974725903354506      -0.655131739793027     
 -0.434229546658181       -1.32770535779593        1.07771583728224     
 -6.166849440940923E-002 -0.525199655461560       2.991049548945288E-002
 -0.378397840547926       0.170154449467279        1.13150437478195     
 -0.246479798498136       0.760015199779329       0.853545328062819     
  0.547912678318597      -0.783057672808518      -0.258192276479714     
  -1.16537670155974       -1.64825449186651      -0.176163611228133     
   1.23463491868455      -0.834044404368809      -0.484710553472620     
  0.345393564049604       -1.14238886656792        1.02783263121407     
 -0.823359292901948       0.279454336519904      -0.106149169406161     
   1.64529651652390        2.78939776760932       0.824575107255396     
  5.662028055782465E-003  0.719029675934264      -1.096701297152747E-002
  -1.18024230473761      -0.179892350068897      -4.949570627468833E-003
   1.04680084758340      -1.047950962996142E-002  -1.04262029140607     
 -0.277320067903078       0.147259636313415      -0.971021015735970     
   1.47216263238818       0.258745912264830        1.47133817646109     
 -0.715991729644112       0.499773133813452       -1.86281959527193     
  0.835107958668327      -0.519580179311180       0.195857567504206     
  -1.13921577219370       0.731706688902779      -0.211630829155341     
  -1.25140456567761      -0.994068873011446       3.699641098947932E-002
  0.324965781350071        1.56275129278817      -0.237660186085665     
 -0.230771354850512       -1.49747806951674      -0.522474424756361     
  -1.83376099747607      -0.572334122605481        1.23191535247939     
  0.419806093460682      -6.735551636545460E-002 -0.876570783947928     
  0.888481493307229      -0.668587198829325       0.415552600061691     
 -0.219422654109487      -0.794160016273829      -0.957817768477951     
 -0.377557302947664        2.28078288936487      -0.699598748544549     
 -0.614334209679594       0.103048170261202        1.23922549725768     
  6.682686406735802E-002 -0.244434719054709       0.237067137631869     
 -0.838791934796078       5.555626999137525E-004 -0.339203867198877     
 -0.291308687131417       0.535764531891664       0.109196207368607     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   32.2040453595585        18.0105206697779        19.0639602658974     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.96789273717025       0.233753787367384       -2.41011617381405     
